Charge transport properties of poly(dA)-poly(dT) DNA in variation of backbone disorder and amplitude of base-pair twisting motion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rahmi, Kinanti Aldilla, E-mail: kinanti.aldilla@ui.ac.id; Yudiarsah, Efta

By using tight binding Hamiltonian model, charge transport properties of poly(dA)-poly(dT) DNA in variation of backbone disorder and amplitude of base-pair twisting motion is studied. The DNA chain used is 32 base pairs long poly(dA)-poly(dT) molecule. The molecule is contacted to electrode at both ends. The influence of environment on charge transport in DNA is modeled as variation of backbone disorder. The twisting motion amplitude is taking into account by assuming that the twisting angle distributes following Gaussian distribution function with zero average and standard deviation proportional to square root of temperature and inversely proportional to the twisting motion frequency.more » The base-pair twisting motion influences both the onsite energy of the bases and electron hopping constant between bases. The charge transport properties are studied by calculating current using Landauer-Buttiker formula from transmission probabilities which is calculated by transfer matrix methods. The result shows that as the backbone disorder increases, the maximum current decreases. By decreasing the twisting motion frequency, the current increases rapidly at low voltage, but the current increases slower at higher voltage. The threshold voltage can increase or decrease with increasing backbone disorder and increasing twisting frequency.« less

Signal averaging limitations in heterodyne- and direct-detection laser remote sensing measurements

NASA Technical Reports Server (NTRS)

Menyuk, N.; Killinger, D. K.; Menyuk, C. R.

1983-01-01

The improvement in measurement uncertainty brought about by the averaging of increasing numbers of pulse return signals in both heterodyne- and direct-detection lidar systems is investigated. A theoretical analysis is presented which shows the standard deviation of the mean measurement to decrease as the inverse square root of the number of measurements, except in the presence of temporal correlation. Experimental measurements based on a dual-hybrid-TEA CO2 laser differential absorption lidar system are reported which demonstrate that the actual reduction in the standard deviation of the mean in both heterodyne- and direct-detection systems is much slower than the inverse square-root dependence predicted for uncorrelated signals, but is in agreement with predictions in the event of temporal correlation. Results thus favor the use of direct detection at relatively short range where the lower limit of the standard deviation of the mean is about 2 percent, but advantages of heterodyne detection at longer ranges are noted.

Static Scene Statistical Non-Uniformity Correction

DTIC Science & Technology

2015-03-01

Error NUC Non-Uniformity Correction RMSE Root Mean Squared Error RSD Relative Standard Deviation S3NUC Static Scene Statistical Non-Uniformity...Deviation ( RSD ) which normalizes the standard deviation, σ, to the mean estimated value, µ using the equation RS D = σ µ × 100. The RSD plot of the gain...estimates is shown in Figure 4.1(b). The RSD plot shows that after a sample size of approximately 10, the different photocount values and the inclusion

Conformational landscape of the HIV-V3 hairpin loop from all-atom free-energy simulations

NASA Astrophysics Data System (ADS)

Verma, Abhinav; Wenzel, Wolfgang

2008-03-01

Small beta hairpins have many distinct biological functions, including their involvement in chemokine and viral receptor recognition. The relevance of structural similarities between different hairpin loops with near homologous sequences is not yet understood, calling for the development of methods for de novo hairpin structure prediction and simulation. De novo folding of beta strands is more difficult than that of helical proteins because of nonlocal hydrogen bonding patterns that connect amino acids that are distant in the amino acid sequence and there is a large variety of possible hydrogen bond patterns. Here we use a greedy version of the basin hopping technique with our free-energy forcefield PFF02 to reproducibly and predictively fold the hairpin structure of a HIV-V3 loop. We performed 20 independent basin hopping runs for 500cycles corresponding to 7.4×107 energy evaluations each. The lowest energy structure found in the simulation has a backbone root mean square deviation (bRMSD) of only 2.04Å to the native conformation. The lowest 9 out of the 20 simulations converged to conformations deviating less than 2.5Å bRMSD from native.

Conformational landscape of the HIV-V3 hairpin loop from all-atom free-energy simulations.

PubMed

Verma, Abhinav; Wenzel, Wolfgang

2008-03-14

Small beta hairpins have many distinct biological functions, including their involvement in chemokine and viral receptor recognition. The relevance of structural similarities between different hairpin loops with near homologous sequences is not yet understood, calling for the development of methods for de novo hairpin structure prediction and simulation. De novo folding of beta strands is more difficult than that of helical proteins because of nonlocal hydrogen bonding patterns that connect amino acids that are distant in the amino acid sequence and there is a large variety of possible hydrogen bond patterns. Here we use a greedy version of the basin hopping technique with our free-energy forcefield PFF02 to reproducibly and predictively fold the hairpin structure of a HIV-V3 loop. We performed 20 independent basin hopping runs for 500 cycles corresponding to 7.4 x 10(7) energy evaluations each. The lowest energy structure found in the simulation has a backbone root mean square deviation (bRMSD) of only 2.04 A to the native conformation. The lowest 9 out of the 20 simulations converged to conformations deviating less than 2.5 A bRMSD from native.

MD simulations of ligand-bound and ligand-free aptamer: molecular level insights into the binding and switching mechanism of the add A-riboswitch.

PubMed

Sharma, Monika; Bulusu, Gopalakrishnan; Mitra, Abhijit

2009-09-01

Riboswitches are structural cis-acting genetic regulatory elements in 5' UTRs of mRNAs, consisting of an aptamer domain that regulates the behavior of an expression platform in response to its recognition of, and binding to, specific ligands. While our understanding of the ligand-bound structure of the aptamer domain of the adenine riboswitches is based on crystal structure data and is well characterized, understanding of the structure and dynamics of the ligand-free aptamer is limited to indirect inferences from physicochemical probing experiments. Here we report the results of 15-nsec-long explicit-solvent molecular dynamics simulations of the add A-riboswitch crystal structure (1Y26), both in the adenine-bound (CLOSED) state and in the adenine-free (OPEN) state. Root-mean-square deviation, root-mean-square fluctuation, dynamic cross-correlation, and backbone torsion angle analyses are carried out on the two trajectories. These, along with solvent accessible surface area analysis of the two average structures, are benchmarked against available experimental data and are shown to constitute the basis for obtaining reliable insights into the molecular level details of the binding and switching mechanism. Our analysis reveals the interaction network responsible for, and conformational changes associated with, the communication between the binding pocket and the expression platform. It further highlights the significance of a, hitherto unreported, noncanonical W:H trans base pairing between A73 and A24, in the OPEN state, and also helps us to propose a possibly crucial role of U51 in the context of ligand binding and ligand discrimination.

Structural flexibility and protein adaptation to temperature: Molecular dynamics analysis of malate dehydrogenases of marine molluscs.

PubMed

Dong, Yun-Wei; Liao, Ming-Ling; Meng, Xian-Liang; Somero, George N

2018-02-06

Orthologous proteins of species adapted to different temperatures exhibit differences in stability and function that are interpreted to reflect adaptive variation in structural "flexibility." However, quantifying flexibility and comparing flexibility across proteins has remained a challenge. To address this issue, we examined temperature effects on cytosolic malate dehydrogenase (cMDH) orthologs from differently thermally adapted congeners of five genera of marine molluscs whose field body temperatures span a range of ∼60 °C. We describe consistent patterns of convergent evolution in adaptation of function [temperature effects on K M of cofactor (NADH)] and structural stability (rate of heat denaturation of activity). To determine how these differences depend on flexibilities of overall structure and of regions known to be important in binding and catalysis, we performed molecular dynamics simulation (MDS) analyses. MDS analyses revealed a significant negative correlation between adaptation temperature and heat-induced increase of backbone atom movements [root mean square deviation (rmsd) of main-chain atoms]. Root mean square fluctuations (RMSFs) of movement by individual amino acid residues varied across the sequence in a qualitatively similar pattern among orthologs. Regions of sequence involved in ligand binding and catalysis-termed mobile regions 1 and 2 (MR1 and MR2), respectively-showed the largest values for RMSF. Heat-induced changes in RMSF values across the sequence and, importantly, in MR1 and MR2 were greatest in cold-adapted species. MDS methods are shown to provide powerful tools for examining adaptation of enzymes by providing a quantitative index of protein flexibility and identifying sequence regions where adaptive change in flexibility occurs.

AnchorDock: Blind and Flexible Anchor-Driven Peptide Docking.

PubMed

Ben-Shimon, Avraham; Niv, Masha Y

2015-05-05

The huge conformational space stemming from the inherent flexibility of peptides is among the main obstacles to successful and efficient computational modeling of protein-peptide interactions. Current peptide docking methods typically overcome this challenge using prior knowledge from the structure of the complex. Here we introduce AnchorDock, a peptide docking approach, which automatically targets the docking search to the most relevant parts of the conformational space. This is done by precomputing the free peptide's structure and by computationally identifying anchoring spots on the protein surface. Next, a free peptide conformation undergoes anchor-driven simulated annealing molecular dynamics simulations around the predicted anchoring spots. In the challenging task of a completely blind docking test, AnchorDock produced exceptionally good results (backbone root-mean-square deviation ≤ 2.2Å, rank ≤15) for 10 of 13 unbound cases tested. The impressive performance of AnchorDock supports a molecular recognition pathway that is driven via pre-existing local structural elements. Copyright © 2015 Elsevier Ltd. All rights reserved.

Experimental Protein Structure Verification by Scoring with a Single, Unassigned NMR Spectrum.

PubMed

Courtney, Joseph M; Ye, Qing; Nesbitt, Anna E; Tang, Ming; Tuttle, Marcus D; Watt, Eric D; Nuzzio, Kristin M; Sperling, Lindsay J; Comellas, Gemma; Peterson, Joseph R; Morrissey, James H; Rienstra, Chad M

2015-10-06

Standard methods for de novo protein structure determination by nuclear magnetic resonance (NMR) require time-consuming data collection and interpretation efforts. Here we present a qualitatively distinct and novel approach, called Comparative, Objective Measurement of Protein Architectures by Scoring Shifts (COMPASS), which identifies the best structures from a set of structural models by numerical comparison with a single, unassigned 2D (13)C-(13)C NMR spectrum containing backbone and side-chain aliphatic signals. COMPASS does not require resonance assignments. It is particularly well suited for interpretation of magic-angle spinning solid-state NMR spectra, but also applicable to solution NMR spectra. We demonstrate COMPASS with experimental data from four proteins--GB1, ubiquitin, DsbA, and the extracellular domain of human tissue factor--and with reconstructed spectra from 11 additional proteins. For all these proteins, with molecular mass up to 25 kDa, COMPASS distinguished the correct fold, most often within 1.5 Å root-mean-square deviation of the reference structure. Copyright © 2015 Elsevier Ltd. All rights reserved.

Experimental Protein Structure Verification by Scoring with a Single, Unassigned NMR Spectrum

PubMed Central

Courtney, Joseph M.; Ye, Qing; Nesbitt, Anna E.; Tang, Ming; Tuttle, Marcus D.; Watt, Eric D.; Nuzzio, Kristin M.; Sperling, Lindsay J.; Comellas, Gemma; Peterson, Joseph R.; Morrissey, James H.; Rienstra, Chad M.

2016-01-01

Standard methods for de novo protein structure determination by nuclear magnetic resonance (NMR) require time-consuming data collection and interpretation efforts. Here we present a qualitatively distinct and novel approach, called Comparative, Objective Measurement of Protein Architectures by Scoring Shifts (COMPASS), which identifies the best structures from a set of structural models by numerical comparison with a single, unassigned 2D 13C-13C NMR spectrum containing backbone and side-chain aliphatic signals. COMPASS does not require resonance assignments. It is particularly well suited for interpretation of magic-angle spinning solid-state NMR spectra, but also applicable to solution NMR spectra. We demonstrate COMPASS with experimental data from four proteins—GB1, ubiquitin, DsbA, and the extracellular domain of human tissue factor—and with reconstructed spectra from 11 additional proteins. For all these proteins, with molecular mass up to 25 kDa, COMPASS distinguished the correct fold, most often within 1.5 Å root-mean-square deviation of the reference structure. PMID:26365800

Prediction of Soil pH Hyperspectral Spectrum in Guanzhong Area of Shaanxi Province Based on PLS

NASA Astrophysics Data System (ADS)

Liu, Jinbao; Zhang, Yang; Wang, Huanyuan; Cheng, Jie; Tong, Wei; Wei, Jing

2017-12-01

The soil pH of Fufeng County, Yangling County and Wugong County in Shaanxi Province was studied. The spectral reflectance was measured by ASD Field Spec HR portable terrain spectrum, and its spectral characteristics were analyzed. The first deviation of the original spectral reflectance of the soil, the second deviation, the logarithm of the reciprocal logarithm, the first order differential of the reciprocal logarithm and the second order differential of the reciprocal logarithm were used to establish the soil pH Spectral prediction model. The results showed that the correlation between the reflectance spectra after SNV pre-treatment and the soil pH was significantly improved. The optimal prediction model of soil pH established by partial least squares method was a prediction model based on the first order differential of the reciprocal logarithm of spectral reflectance. The principal component factor was 10, the decision coefficient Rc2 = 0.9959, the model root means square error RMSEC = 0.0076, the correction deviation SEC = 0.0077; the verification decision coefficient Rv2 = 0.9893, the predicted root mean square error RMSEP = 0.0157, The deviation of SEP = 0.0160, the model was stable, the fitting ability and the prediction ability were high, and the soil pH can be measured quickly.

Design of Glucagon-Like Peptide-1 Receptor Agonist for Diabetes Mellitus from Traditional Chinese Medicine

PubMed Central

Tang, Hsin-Chieh; Chen, Calvin Yu-Chian

2014-01-01

Glucagon-like peptide-1 (GLP-1) is a promising target for diabetes mellitus (DM) therapy and reduces the occurrence of diabetes due to obesity. However, GLP-1 will be hydrolyzed soon by the enzyme dipeptidyl peptidase-4 (DPP-4). We tried to design small molecular drugs for GLP-1 receptor agonist from the world's largest traditional Chinese medicine (TCM) Database@Taiwan. According to docking results of virtual screening, we selected 2 TCM compounds, wenyujinoside and 28-deglucosylchikusetsusaponin IV, for further molecular dynamics (MD) simulation. GLP-1 was assigned as the control compound. Based on the results of root mean square deviation (RMSD), solvent accessible surface (SAS), mean square deviation (MSD), Gyrate, total energy, root mean square fluctuation (RMSF), matrices of smallest distance of residues, database of secondary structure assignment (DSSP), cluster analysis, and distance of H-bond, we concluded that all the 3 compounds could bind and activate GLP-1 receptor by computational simulation. Wenyujinoside and 28-deglucosylchikusetsusaponin IV were the TCM compounds that could be GLP-1 receptor agonists. PMID:24891870

Design of glucagon-like Peptide-1 receptor agonist for diabetes mellitus from traditional chinese medicine.

PubMed

Tang, Hsin-Chieh; Chen, Calvin Yu-Chian

2014-01-01

Glucagon-like peptide-1 (GLP-1) is a promising target for diabetes mellitus (DM) therapy and reduces the occurrence of diabetes due to obesity. However, GLP-1 will be hydrolyzed soon by the enzyme dipeptidyl peptidase-4 (DPP-4). We tried to design small molecular drugs for GLP-1 receptor agonist from the world's largest traditional Chinese medicine (TCM) Database@Taiwan. According to docking results of virtual screening, we selected 2 TCM compounds, wenyujinoside and 28-deglucosylchikusetsusaponin IV, for further molecular dynamics (MD) simulation. GLP-1 was assigned as the control compound. Based on the results of root mean square deviation (RMSD), solvent accessible surface (SAS), mean square deviation (MSD), Gyrate, total energy, root mean square fluctuation (RMSF), matrices of smallest distance of residues, database of secondary structure assignment (DSSP), cluster analysis, and distance of H-bond, we concluded that all the 3 compounds could bind and activate GLP-1 receptor by computational simulation. Wenyujinoside and 28-deglucosylchikusetsusaponin IV were the TCM compounds that could be GLP-1 receptor agonists.

A new validation technique for estimations of body segment inertia tensors: Principal axes of inertia do matter.

PubMed

Rossi, Marcel M; Alderson, Jacqueline; El-Sallam, Amar; Dowling, James; Reinbolt, Jeffrey; Donnelly, Cyril J

2016-12-08

The aims of this study were to: (i) establish a new criterion method to validate inertia tensor estimates by setting the experimental angular velocity data of an airborne objects as ground truth against simulations run with the estimated tensors, and (ii) test the sensitivity of the simulations to changes in the inertia tensor components. A rigid steel cylinder was covered with reflective kinematic markers and projected through a calibrated motion capture volume. Simulations of the airborne motion were run with two models, using inertia tensor estimated with geometric formula or the compound pendulum technique. The deviation angles between experimental (ground truth) and simulated angular velocity vectors and the root mean squared deviation angle were computed for every simulation. Monte Carlo analyses were performed to assess the sensitivity of simulations to changes in magnitude of principal moments of inertia within ±10% and to changes in orientation of principal axes of inertia within ±10° (of the geometric-based inertia tensor). Root mean squared deviation angles ranged between 2.9° and 4.3° for the inertia tensor estimated geometrically, and between 11.7° and 15.2° for the compound pendulum values. Errors up to 10% in magnitude of principal moments of inertia yielded root mean squared deviation angles ranging between 3.2° and 6.6°, and between 5.5° and 7.9° when lumped with errors of 10° in principal axes of inertia orientation. The proposed technique can effectively validate inertia tensors from novel estimation methods of body segment inertial parameter. Principal axes of inertia orientation should not be neglected when modelling human/animal mechanics. Copyright © 2016 Elsevier Ltd. All rights reserved.

Self-healing of Hermite-Gauss and Ince-Gauss beams

NASA Astrophysics Data System (ADS)

Aguirre-Olivas, Dilia; Mellado-Villaseñor, Gabriel; Arrizón, Victor; Chávez-Cerda, Sabino

2015-08-01

We analyze and demonstrate, numerically and experimentally, the self-healing effect in scaled propagation invariant beams, subject to opaque obstructions. The effect is quantitatively evaluated employing the Root Mean Square deviation and the similarity function.

Structure of the Bacillus subtilis phage SPO1-encoded type II DNA-binding protein TF1 in solution.

PubMed

Jia, X; Grove, A; Ivancic, M; Hsu, V L; Geiduscheck, E P; Kearns, D R

1996-10-25

The solution structure of a type II DNA-binding protein, the bacteriophage SPO1-encoded transcription factor 1 (TF1), was determined using NMR spectroscopy. Selective 2H-labeling, 13C-labeling and isotopic heterodimers were used to distinguish contacts between and within monomers of the dimeric protein. A total of 1914 distance and dihedral angle constraints derived from NMR experiments were used in structure calculations using restrained molecular dynamics and simulated annealing protocols. The ensemble of 30 calculated structures has a root-mean-square deviation (r.m.s.d.) of 0.9 A, about the average structure for the backbone atoms, and 1.2 A for all heavy-atoms of the dimeric core (helices 1 and 2) and the beta-sheets. A severe helix distortion at residues 92-93 in the middle of helix 3 is associated with r.m.s.d. of approximately 1.5 A for the helix 3 backbone. Deviations of approximately 5 A or larger are noted for the very flexible beta-ribbon arms that constitute part of a proposed DNA-binding region. A structural model of TF1 has been calculated based on the previously reported crystal structure of the homologous HU protein and this model was used as the starting structure for calculations. A comparison between the calculated average solution structure of TF1 and a solution structure of HU indicates a similarity in the dimeric core (excluding the nine amino acid residue tail) with pairwise deviations of 2 to 3 A. The largest deviations between the average structure and the HU solution structure were found in the beta-ribbon arms, as expected. A 4 A deviation is found at residue 15 of TF1 which is in a loop connecting two helical segments; it has been reported that substitution of Glu15 by Gly increases the thermostability of TF1. The homology between TF1 and other proteins of this family leads us to anticipate similar tertiary structures.

Interlaboratory comparison measurements of aspheres

NASA Astrophysics Data System (ADS)

Schachtschneider, R.; Fortmeier, I.; Stavridis, M.; Asfour, J.; Berger, G.; Bergmann, R. B.; Beutler, A.; Blümel, T.; Klawitter, H.; Kubo, K.; Liebl, J.; Löffler, F.; Meeß, R.; Pruss, C.; Ramm, D.; Sandner, M.; Schneider, G.; Wendel, M.; Widdershoven, I.; Schulz, M.; Elster, C.

2018-05-01

The need for high-quality aspheres is rapidly growing, necessitating increased accuracy in their measurement. A reliable uncertainty assessment of asphere form measurement techniques is difficult due to their complexity. In order to explore the accuracy of current asphere form measurement techniques, an interlaboratory comparison was carried out in which four aspheres were measured by eight laboratories using tactile measurements, optical point measurements, and optical areal measurements. Altogether, 12 different devices were employed. The measurement results were analysed after subtracting the design topography and subsequently a best-fit sphere from the measurements. The surface reduced in this way was compared to a reference topography that was obtained by taking the pointwise median across the ensemble of reduced topographies on a 1000 × 1000 Cartesian grid. The deviations of the reduced topographies from the reference topography were analysed in terms of several characteristics including peak-to-valley and root-mean-square deviations. Root-mean-square deviations of the reduced topographies from the reference topographies were found to be on the order of some tens of nanometres up to 89 nm, with most of the deviations being smaller than 20 nm. Our results give an indication of the accuracy that can currently be expected in form measurements of aspheres.

Molecular dynamics simulation and binding free energy studies of novel leads belonging to the benzofuran class inhibitors of Mycobacterium tuberculosis Polyketide Synthase 13.

PubMed

Cruz, Jorddy N; Costa, José F S; Khayat, André S; Kuca, Kamil; Barros, Carlos A L; Neto, A M J C

2018-05-04

In this work, the binding mechanism of new Polyketide Synthase 13 (Pks13) inhibitors has been studied through molecular dynamics simulation and free energy calculations. The drug Tam1 and its analogs, belonging to the benzofuran class, were submitted to 100 ns simulations, and according to the results obtained for root mean square deviation, all the simulations converged from approximately 30 ns. For the analysis of backbone flotation, the root mean square fluctuations were plotted for the Cα atoms; analysis revealed that the greatest fluctuation occurred in the residues that are part of the protein lid domain. The binding free energy value (ΔG bind ) obtained for the Tam16 lead molecule was of -51.43 kcal/mol. When comparing this result with the ΔG bind values for the remaining analogs, the drug Tam16 was found to be the highest ranked: this result is in agreement with the experimental results obtained by Aggarwal and collaborators, where it was verified that the IC 50 for Tam16 is the smallest necessary to inhibit the Pks13 (IC 50  = 0.19 μM). The energy decomposition analysis suggested that the residues which most interact with inhibitors are: Ser1636, Tyr1637, Asn1640, Ala1667, Phe1670, and Tyr1674, from which the greatest energy contribution to Phe1670 was particularly notable. For the lead molecule Tam16, a hydrogen bond with the hydroxyl of the phenol not observed in the other analogs induced a more stable molecular structure. Aggarwal and colleagues reported this hydrogen bonding as being responsible for the stability of the molecule, optimizing its physic-chemical, toxicological, and pharmacokinetic properties.

Force field-dependent structural divergence revealed during long time simulations of Calbindin d9k.

PubMed

Project, Elad; Nachliel, Esther; Gutman, Menachem

2010-07-15

The structural and the dynamic features of the Calbindin (CaB) protein in its holo and apo states are compared using molecular dynamics simulations under nine different force fields (FFs) (G43a1, G53a6, Opls-AA, Amber94, Amber99, Amber99p, AmberGS, AmberGSs, and Amber99sb). The results show that most FFs reproduce reasonably well the majority of the experimentally derived features of the CaB protein. However, in several cases, there are significant differences in secondary structure properties, root mean square deviations (RMSDs), root mean square fluctuations (RMSFs), and S(2) order parameters among the various FFs. What is more, in certain cases, these parameters differed from the experimentally derived values. Some of these deviations became noticeable only after 50 ns. A comparison with experimental data indicates that, for CaB, the Amber94 shows overall best agreement with the measured values, whereas several others seem to deviate from both crystal and nuclear magnetic resonance data. Copyright 2009 Wiley Periodicals, Inc.

Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks

PubMed Central

Shen, Yang; Bax, Ad

2013-01-01

A new program, TALOS-N, is introduced for predicting protein backbone torsion angles from NMR chemical shifts. The program relies far more extensively on the use of trained artificial neural networks than its predecessor, TALOS+. Validation on an independent set of proteins indicates that backbone torsion angles can be predicted for a larger, ≥ 90% fraction of the residues, with an error rate smaller than ca 3.5%, using an acceptance criterion that is nearly two-fold tighter than that used previously, and a root mean square difference between predicted and crystallographically observed (φ,ψ) torsion angles of ca 12°. TALOS-N also reports sidechain χ1 rotameric states for about 50% of the residues, and a consistency with reference structures of 89%. The program includes a neural network trained to identify secondary structure from residue sequence and chemical shifts. PMID:23728592

Which similarity measure is better for analyzing protein structures in a molecular dynamics trajectory?

PubMed

Cossio, Pilar; Laio, Alessandro; Pietrucci, Fabio

2011-06-14

An important step in the computer simulation of the dynamics of biomolecules is the comparison of structures in a trajectory by exploiting a measure of distance. This allows distinguishing structures which are geometrically similar from those which are different. By analyzing microseconds-long all-atom molecular dynamics simulations of a polypeptide, we find that a distance based on backbone dihedral angles performs very well in distinguishing structures that are kinetically correlated from those that are not, while the widely used C(α) root mean square distance performs more poorly. The root mean square difference between contact matrices turns out instead to be the metric providing the highest clustering coefficient, namely, according to this similarity measure, the neighbors of a structure are also, on average, neighbors among themselves. We also propose a combined distance measure which, for the system considered here, performs well both for distinguishing structures which are distant in time and for giving a consistent cluster analysis. This journal is © the Owner Societies 2011

Dem Generation with WORLDVIEW-2 Images

NASA Astrophysics Data System (ADS)

Büyüksalih, G.; Baz, I.; Alkan, M.; Jacobsen, K.

2012-07-01

For planning purposes 42 km coast line of the Black Sea, starting at the Bosporus going in West direction, with a width of approximately 5 km, was imaged by WorldView-2. Three stereo scenes have been oriented at first by 3D-affine transformation and later by bias corrected RPC solution. The result is nearly the same, but it is limited by identification of the control points in the images. Nevertheless after blunder elimination by data snooping root mean square discrepancies below 1 pixel have been reached. The root mean square discrepancy at control point height reached 0.5 m up to 1.3 m with a base to height relation between 1:1.26 and 1:1.80. Digital Surface models (DSM) with 4 m spacing have been generated by least squares matching with region growing, supported by image pyramids. A higher percentage of the mountainous area is covered by forest, requiring the approximation based on image pyramids. In the forest area the approximation just by region growing leads to larger gaps in the DSM. Caused by the good image quality of WorldView-2 the correlation coefficients reached by least squares matching are high and even in most forest areas a satisfying density of accepted points was reached. Two stereo models have an overlapping area of 1.6 km times 6.7 km allowing an accuracy evaluation. Small, but nevertheless significant differences in scene orientation have been eliminated by least squares shift of both overlapping height models to each other. The root mean square differences of both independent DSM are 1.06m or as a function of terrain inclination 0.74 m + 0.55 m  tangent (slope). The terrain inclination in the average is 7° with 12% exceeding 17°. The frequency distribution of height discrepancies is not far away from normal distribution, but as usual, larger discrepancies are more often available as corresponding to normal distribution. This also can be seen by the normalized medium absolute deviation (NMAS) related to 68% probability level of 0.83m being significant smaller as the root mean square differences. Nevertheless the results indicate a standard deviation of the single height models of 0.75 m or 0.52 m + 0.39* tangent (slope), corresponding to approximately 0.6 pixels for the x-parallax in flat terrain, being very satisfying for the available land cover. An interpolation over 10 m enlarged the root mean square differences of both height models nearly by 50%.

Accuracy of a pulse-coherent acoustic Doppler profiler in a wave-dominated flow

USGS Publications Warehouse

Lacy, J.R.; Sherwood, C.R.

2004-01-01

The accuracy of velocities measured by a pulse-coherent acoustic Doppler profiler (PCADP) in the bottom boundary layer of a wave-dominated inner-shelf environment is evaluated. The downward-looking PCADP measured velocities in eight 10-cm cells at 1 Hz. Velocities measured by the PCADP are compared to those measured by an acoustic Doppler velocimeter for wave orbital velocities up to 95 cm s-1 and currents up to 40 cm s-1. An algorithm for correcting ambiguity errors using the resolution velocities was developed. Instrument bias, measured as the average error in burst mean speed, is -0.4 cm s-1 (standard deviation = 0.8). The accuracy (root-mean-square error) of instantaneous velocities has a mean of 8.6 cm s-1 (standard deviation = 6.5) for eastward velocities (the predominant direction of waves), 6.5 cm s-1 (standard deviation = 4.4) for northward velocities, and 2.4 cm s-1 (standard deviation = 1.6) for vertical velocities. Both burst mean and root-mean-square errors are greater for bursts with ub ??? 50 cm s-1. Profiles of burst mean speeds from the bottom five cells were fit to logarithmic curves: 92% of bursts with mean speed ??? 5 cm s-1 have a correlation coefficient R2 > 0.96. In cells close to the transducer, instantaneous velocities are noisy, burst mean velocities are biased low, and bottom orbital velocities are biased high. With adequate blanking distances for both the profile and resolution velocities, the PCADP provides sufficient accuracy to measure velocities in the bottom boundary layer under moderately energetic inner-shelf conditions.

Clustering biomolecular complexes by residue contacts similarity.

PubMed

Rodrigues, João P G L M; Trellet, Mikaël; Schmitz, Christophe; Kastritis, Panagiotis; Karaca, Ezgi; Melquiond, Adrien S J; Bonvin, Alexandre M J J

2012-07-01

Inaccuracies in computational molecular modeling methods are often counterweighed by brute-force generation of a plethora of putative solutions. These are then typically sieved via structural clustering based on similarity measures such as the root mean square deviation (RMSD) of atomic positions. Albeit widely used, these measures suffer from several theoretical and technical limitations (e.g., choice of regions for fitting) that impair their application in multicomponent systems (N > 2), large-scale studies (e.g., interactomes), and other time-critical scenarios. We present here a simple similarity measure for structural clustering based on atomic contacts--the fraction of common contacts--and compare it with the most used similarity measure of the protein docking community--interface backbone RMSD. We show that this method produces very compact clusters in remarkably short time when applied to a collection of binary and multicomponent protein-protein and protein-DNA complexes. Furthermore, it allows easy clustering of similar conformations of multicomponent symmetrical assemblies in which chain permutations can occur. Simple contact-based metrics should be applicable to other structural biology clustering problems, in particular for time-critical or large-scale endeavors. Copyright © 2012 Wiley Periodicals, Inc.

Simultaneous polarimeter retrievals of microphysical aerosol and ocean color parameters from the "MAPP" algorithm with comparison to high-spectral-resolution lidar aerosol and ocean products.

PubMed

Stamnes, S; Hostetler, C; Ferrare, R; Burton, S; Liu, X; Hair, J; Hu, Y; Wasilewski, A; Martin, W; van Diedenhoven, B; Chowdhary, J; Cetinić, I; Berg, L K; Stamnes, K; Cairns, B

2018-04-01

We present an optimal-estimation-based retrieval framework, the microphysical aerosol properties from polarimetry (MAPP) algorithm, designed for simultaneous retrieval of aerosol microphysical properties and ocean color bio-optical parameters using multi-angular total and polarized radiances. Polarimetric measurements from the airborne NASA Research Scanning Polarimeter (RSP) were inverted by MAPP to produce atmosphere and ocean products. The RSP MAPP results are compared with co-incident lidar measurements made by the NASA High-Spectral-Resolution Lidar HSRL-1 and HSRL-2 instruments. Comparisons are made of the aerosol optical depth (AOD) at 355 and 532 nm, lidar column-averaged measurements of the aerosol lidar ratio and Ångstrøm exponent, and lidar ocean measurements of the particulate hemispherical backscatter coefficient and the diffuse attenuation coefficient. The measurements were collected during the 2012 Two-Column Aerosol Project (TCAP) campaign and the 2014 Ship-Aircraft Bio-Optical Research (SABOR) campaign. For the SABOR campaign, 73% RSP MAPP retrievals fall within ±0.04 AOD at 532 nm as measured by HSRL-1, with an R value of 0.933 and root-mean-square deviation of 0.0372. For the TCAP campaign, 53% of RSP MAPP retrievals are within 0.04 AOD as measured by HSRL-2, with an R value of 0.927 and root-mean-square deviation of 0.0673. Comparisons with HSRL-2 AOD at 355 nm during TCAP result in an R value of 0.959 and a root-mean-square deviation of 0.0694. The RSP retrievals using the MAPP optimal estimation framework represent a key milestone on the path to a combined lidar + polarimeter retrieval using both HSRL and RSP measurements.

Simultaneous polarimeter retrievals of microphysical aerosol and ocean color parameters from the “MAPP” algorithm with comparison to high-spectral-resolution lidar aerosol and ocean products

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stamnes, S.; Hostetler, C.; Ferrare, R.

We present an optimal estimation based retrieval framework, the Microphysical Aerosol Properties from Polarimetry (MAPP) algorithm, designed for simultaneous retrieval of aerosol microphysical properties and ocean color bio-optical parameters using multi-angular polarized radiances. Polarimetric measurements from the airborne NASA Research Scanning Polarimeter (RSP) were inverted by MAPP to produce atmosphere and ocean products. The RSP MAPP results are compared with co-incident lidar measurements made by the NASA High Spectral Resolution Lidar HSRL-1 and HSRL-2 instruments. Comparisons are made of the aerosol optical depth (AOD) at 355, 532, and 1064 nm, lidar column-averaged measurements of the aerosol lidar ratio and Ã…ngstrømmore » exponent, and lidar ocean measurements of the particulate hemispherical backscatter coefficient and the diffuse attenuation coefficient. The measurements were collected during the 2012 Two-Column Aerosol Project (TCAP) campaign and the 2014 Ship-Aircraft Bio- Optical Research (SABOR) campaign. For the SABOR campaign, 71% RSP MAPP retrievals fall within 0.04 AOD at 532 nm as measured by HSRL-1, with an R value of 0.925 and root-mean-square deviation of 0.04. For the TCAP campaign, 55% of RSP MAPP retrievals are within 0.04 AOD as measured by HSRL-2, with an R value of 0.925 and root-mean-square deviation of 0.07. Comparisons with HSRL-2 AOD at 355 nm during TCAP result in an R value of 0.96 and a root-mean-square deviation of also 0.07. The RSP retrievals using the MAPP optimal estimation framework represent a key milestone on the path to a combined lidar+polarimeter retrieval using both HSRL and RSP measurements.« less

Determining a one-tailed upper limit for future sample relative reproducibility standard deviations.

PubMed

McClure, Foster D; Lee, Jung K

2006-01-01

A formula was developed to determine a one-tailed 100p% upper limit for future sample percent relative reproducibility standard deviations (RSD(R),%= 100s(R)/y), where S(R) is the sample reproducibility standard deviation, which is the square root of a linear combination of the sample repeatability variance (s(r)2) plus the sample laboratory-to-laboratory variance (s(L)2), i.e., S(R) = s(L)2, and y is the sample mean. The future RSD(R),% is expected to arise from a population of potential RSD(R),% values whose true mean is zeta(R),% = 100sigmaR, where sigmaR and mu are the population reproducibility standard deviation and mean, respectively.

Examining the Reliability of Interval Level Data Using Root Mean Square Differences and Concordance Correlation Coefficients

ERIC Educational Resources Information Center

Barchard, Kimberly A.

2012-01-01

This article introduces new statistics for evaluating score consistency. Psychologists usually use correlations to measure the degree of linear relationship between 2 sets of scores, ignoring differences in means and standard deviations. In medicine, biology, chemistry, and physics, a more stringent criterion is often used: the extent to which…

Molecular Dynamics Approach in Designing Thermostable Aspergillus niger Xylanase

NASA Astrophysics Data System (ADS)

Malau, N. D.; Sianturi, M.

2017-03-01

Molecular dynamics methods we have applied as a tool in designing thermostable Aspergillus niger Xylanase, by examining Root Mean Square Deviation (RMSD) and The Stability of the Secondary Structure of enzymes structure at its optimum temperature and compare with its high temperature behavior. As RMSD represents structural fluctuation at a particular temperature, a better understanding of this factor will suggest approaches to bioengineer these enzymes to enhance their thermostability. In this work molecular dynamic simulations of Aspergillus niger xylanase (ANX) have been carried at 400K (optimum catalytic temperature) for 2.5 ns and 500K (ANX reported inactive temperature) for 2.5 ns. Analysis have shown that the Root Mean Square Deviation (RMSD) significant increase at higher temperatures compared at optimum temperature and some of the secondary structures of ANX that have been damaged at high temperature. Structural analysis revealed that the fluctuations of the α-helix and β-sheet regions are larger at higher temperatures compared to the fluctuations at optimum temperature.

Similarity Measures for Protein Ensembles

PubMed Central

Lindorff-Larsen, Kresten; Ferkinghoff-Borg, Jesper

2009-01-01

Analyses of similarities and changes in protein conformation can provide important information regarding protein function and evolution. Many scores, including the commonly used root mean square deviation, have therefore been developed to quantify the similarities of different protein conformations. However, instead of examining individual conformations it is in many cases more relevant to analyse ensembles of conformations that have been obtained either through experiments or from methods such as molecular dynamics simulations. We here present three approaches that can be used to compare conformational ensembles in the same way as the root mean square deviation is used to compare individual pairs of structures. The methods are based on the estimation of the probability distributions underlying the ensembles and subsequent comparison of these distributions. We first validate the methods using a synthetic example from molecular dynamics simulations. We then apply the algorithms to revisit the problem of ensemble averaging during structure determination of proteins, and find that an ensemble refinement method is able to recover the correct distribution of conformations better than standard single-molecule refinement. PMID:19145244

Is an intuitive convergence definition of molecular dynamics simulations solely based on the root mean square deviation possible?

PubMed

Knapp, B; Frantal, S; Cibena, M; Schreiner, W; Bauer, P

2011-08-01

Molecular dynamics is a commonly used technique in computational biology. One key issue of each molecular dynamics simulation is: When does this simulation reach equilibrium state? A widely used way to determine this is the visual and intuitive inspection of root mean square deviation (RMSD) plots of the simulation. Although this technique has been criticized several times, it is still often used. Therefore, we present a study proving that this method is not reliable at all. We conducted a survey with participants from the field in which we illustrated different RMSD plots to scientists in the field of molecular dynamics. These plots were randomized and repeated, using a statistical model and different variants of the plots. We show that there is no mutual consent about the point of equilibrium. The decisions are severely biased by different parameters. Therefore, we conclude that scientists should not discuss the equilibration of a molecular dynamics simulation on the basis of a RMSD plot.

Development of a new physics-based internal coordinate mechanics force field and its application to protein loop modeling.

PubMed

Arnautova, Yelena A; Abagyan, Ruben A; Totrov, Maxim

2011-02-01

We report the development of internal coordinate mechanics force field (ICMFF), new force field parameterized using a combination of experimental data for crystals of small molecules and quantum mechanics calculations. The main features of ICMFF include: (a) parameterization for the dielectric constant relevant to the condensed state (ε = 2) instead of vacuum, (b) an improved description of hydrogen-bond interactions using duplicate sets of van der Waals parameters for heavy atom-hydrogen interactions, and (c) improved backbone covalent geometry and energetics achieved using novel backbone torsional potentials and inclusion of the bond angles at the C(α) atoms into the internal variable set. The performance of ICMFF was evaluated through loop modeling simulations for 4-13 residue loops. ICMFF was combined with a solvent-accessible surface area solvation model optimized using a large set of loop decoys. Conformational sampling was carried out using the biased probability Monte Carlo method. Average/median backbone root-mean-square deviations of the lowest energy conformations from the native structures were 0.25/0.21 Å for four residues loops, 0.84/0.46 Å for eight residue loops, and 1.16/0.73 Å for 12 residue loops. To our knowledge, these results are significantly better than or comparable with those reported to date for any loop modeling method that does not take crystal packing into account. Moreover, the accuracy of our method is on par with the best previously reported results obtained considering the crystal environment. We attribute this success to the high accuracy of the new ICM force field achieved by meticulous parameterization, to the optimized solvent model, and the efficiency of the search method. © 2010 Wiley-Liss, Inc.

An Alternative to Cohen's Standardized Mean Difference Effect Size: A Robust Parameter and Confidence Interval in the Two Independent Groups Case

ERIC Educational Resources Information Center

Algina, James; Keselman, H. J.; Penfield, Randall D.

2005-01-01

The authors argue that a robust version of Cohen's effect size constructed by replacing population means with 20% trimmed means and the population standard deviation with the square root of a 20% Winsorized variance is a better measure of population separation than is Cohen's effect size. The authors investigated coverage probability for…

On the role of thermal backbone fluctuations in myoglobin ligand gate dynamics.

PubMed

Krokhotin, Andrey; Niemi, Antti J; Peng, Xubiao

2013-05-07

We construct an energy function that describes the crystallographic structure of sperm whale myoglobin backbone. As a model in our construction, we use the Protein Data Bank entry 1ABS that has been measured at liquid helium temperature. Consequently, the thermal B-factor fluctuations are very small, which is an advantage in our construction. The energy function that we utilize resembles that of the discrete nonlinear Schrödinger equation. Likewise, ours supports topological solitons as local minimum energy configurations. We describe the 1ABS backbone in terms of topological solitons with a precision that deviates from 1ABS by an average root-mean-square distance, which is less than the experimentally observed Debye-Waller B-factor fluctuation distance. We then subject the topological multi-soliton solution to extensive numerical heating and cooling experiments, over a very wide range of temperatures. We concentrate in particular to temperatures above 300 K and below the Θ-point unfolding temperature, which is around 348 K. We confirm that the behavior of the topological multi-soliton is fully consistent with Anfinsen's thermodynamic principle, up to very high temperatures. We observe that the structure responds to an increase of temperature consistently in a very similar manner. This enables us to characterize the onset of thermally induced conformational changes in terms of three distinct backbone ligand gates. One of the gates is made of the helix F and the helix E. The two other gates are chosen similarly, when open they provide a direct access route for a ligand to reach the heme. We find that out of the three gates we investigate, the one which is formed by helices B and G is the most sensitive to thermally induced conformational changes. Our approach provides a novel perspective to the important problem of ligand entry and exit.

On the role of thermal backbone fluctuations in myoglobin ligand gate dynamics

NASA Astrophysics Data System (ADS)

Krokhotin, Andrey; Niemi, Antti J.; Peng, Xubiao

2013-05-01

We construct an energy function that describes the crystallographic structure of sperm whale myoglobin backbone. As a model in our construction, we use the Protein Data Bank entry 1ABS that has been measured at liquid helium temperature. Consequently, the thermal B-factor fluctuations are very small, which is an advantage in our construction. The energy function that we utilize resembles that of the discrete nonlinear Schrödinger equation. Likewise, ours supports topological solitons as local minimum energy configurations. We describe the 1ABS backbone in terms of topological solitons with a precision that deviates from 1ABS by an average root-mean-square distance, which is less than the experimentally observed Debye-Waller B-factor fluctuation distance. We then subject the topological multi-soliton solution to extensive numerical heating and cooling experiments, over a very wide range of temperatures. We concentrate in particular to temperatures above 300 K and below the Θ-point unfolding temperature, which is around 348 K. We confirm that the behavior of the topological multi-soliton is fully consistent with Anfinsen's thermodynamic principle, up to very high temperatures. We observe that the structure responds to an increase of temperature consistently in a very similar manner. This enables us to characterize the onset of thermally induced conformational changes in terms of three distinct backbone ligand gates. One of the gates is made of the helix F and the helix E. The two other gates are chosen similarly, when open they provide a direct access route for a ligand to reach the heme. We find that out of the three gates we investigate, the one which is formed by helices B and G is the most sensitive to thermally induced conformational changes. Our approach provides a novel perspective to the important problem of ligand entry and exit.

Combined quantum-mechanics/molecular-mechanics dynamics simulation of A-DNA double strands irradiated by ultra-low-energy carbon ions

NASA Astrophysics Data System (ADS)

Ngaojampa, C.; Nimmanpipug, P.; Yu, L. D.; Anuntalabhochai, S.; Lee, V. S.

2011-02-01

In order to promote understanding of the fundamentals of ultra-low-energy ion interaction with DNA, molecular dynamics simulations using combined quantum-mechanics/molecular-mechanics of poly-AT and poly-GC A-DNA double strands irradiated by <200 eV carbon ions were performed to investigate the molecular implications of mutation bias. The simulations were focused on the responses of the DNA backbones and nitrogenous bases to irradiation. Analyses of the root mean square displacements of the backbones and non-hydrogen atoms of base rings of the simulated DNA structure after irradiation revealed a potential preference of DNA double strand separation, dependent on the irradiating energy. The results show that for the backbones, the large difference in the displacement between poly-GC and poly-AT in the initial time period could be the reason for the backbone breakage; for the nitrogenous base pairs, A-T is 30% more sensitive or vulnerable to ion irradiation than G-C, demonstrating a preferential, instead of random, effect of irradiation-induced mutation.

Band head spin assignment of superdeformed bands in 133Pr using two-parameter formulae

NASA Astrophysics Data System (ADS)

Sharma, Honey; Mittal, H. M.

2018-03-01

The two-parameter formulae viz. the power index formula, the nuclear softness formula and the VMI model are adopted to accredit the band head spin (I0) of four superdeformed rotational bands in 133Pr. The technique of least square fitting is used to accredit the band head spin for four superdeformed rotational bands in 133Pr. The root mean deviation among the computed transition energies and well-known experimental transition energies are attained by extracting the model parameters from the two-parameter formulae. The determined transition energies are in excellent agreement with the experimental transition energies, whenever exact spins are accredited. The power index formula coincides well with the experimental data and provides minimum root mean deviation. So, the power index formula is more efficient tool than the nuclear softness formula and the VMI model. The deviation of dynamic moment of inertia J(2) against the rotational frequency is also examined.

Electronic polarization stabilizes tertiary structure prediction of HP-36.

PubMed

Duan, Li L; Zhu, Tong; Zhang, Qing G; Tang, Bo; Zhang, John Z H

2014-04-01

Molecular dynamic (MD) simulations with both implicit and explicit solvent models have been carried out to study the folding dynamics of HP-36 protein. Starting from the extended conformation, the secondary structure of all three helices in HP-36 was formed in about 50 ns and remained stable in the remaining simulation. However, the formation of the tertiary structure was difficult. Although some intermediates were close to the native structure, the overall conformation was not stable. Further analysis revealed that the large structure fluctuation of loop and hydrophobic core regions was devoted mostly to the instability of the structure during MD simulation. The backbone root-mean-square deviation (RMSD) of the loop and hydrophobic core regions showed strong correlation with the backbone RMSD of the whole protein. The free energy landscape indicated that the distribution of main chain torsions in loop and turn regions was far away from the native state. Starting from an intermediate structure extracted from the initial AMBER simulation, HP-36 was found to generally fold to the native state under the dynamically adjusted polarized protein-specific charge (DPPC) simulation, while the peptide did not fold into the native structure when AMBER force filed was used. The two best folded structures were extracted and taken into further simulations in water employing AMBER03 charge and DPPC for 25 ns. Result showed that introducing polarization effect into interacting potential could stabilize the near-native protein structure.

[Integral assessment of learning subjects difficulties].

PubMed

Grebniak, N P; Shchudro, S A

2010-01-01

The integral criterion for subject difficulties in senior classes is substantiated in terms of progress in studies, variation coefficient, and subjective and expert appraisals of the difficulty of subjects. The compiled regression models adequately determine the difficulty of academic subjects. According to the root-mean-square deviation, all subjects were found to have 3 degrees of difficulty.

Evolution driven structural changes in CENP-E motor domain.

PubMed

Kumar, Ambuj; Kamaraj, Balu; Sethumadhavan, Rao; Purohit, Rituraj

2013-06-01

Genetic evolution corresponds to various biochemical changes that are vital development of new functional traits. Phylogenetic analysis has provided an important insight into the genetic closeness among species and their evolutionary relationships. Centromere-associated protein-E (CENP-E) protein is vital for maintaining cell cycle and checkpoint signal mechanisms are vital for recruitment process of other essential kinetochore proteins. In this study we have focussed on the evolution driven structural changes in CENP-E motor domain among primate lineage. Through molecular dynamics simulation and computational chemistry approaches we examined the changes in ATP binding affinity and conformational deviations in human CENP-E motor domain as compared to the other primates. Root mean square deviation (RMSD), Root mean square fluctuation (RMSF), Radius of gyration (Rg) and principle component analysis (PCA) results together suggested a gain in stability level as we move from tarsier towards human. This study provides a significant insight into how the cell cycle proteins and their corresponding biochemical activities are evolving and illustrates the potency of a theoretical approach for assessing, in a single study, the structural, functional, and dynamical aspects of protein evolution.

A randomized controlled trial investigating the effects of craniosacral therapy on pain and heart rate variability in fibromyalgia patients.

PubMed

Castro-Sánchez, Adelaida María; Matarán-Peñarrocha, Guillermo A; Sánchez-Labraca, Nuria; Quesada-Rubio, José Manuel; Granero-Molina, José; Moreno-Lorenzo, Carmen

2011-01-01

Fibromyalgia is a prevalent musculoskeletal disorder associated with widespread mechanical tenderness, fatigue, non-refreshing sleep, depressed mood and pervasive dysfunction of the autonomic nervous system: tachycardia, postural intolerance, Raynaud's phenomenon and diarrhoea. To determine the effects of craniosacral therapy on sensitive tender points and heart rate variability in patients with fibromyalgia. A randomized controlled trial. Ninety-two patients with fibromyalgia were randomly assigned to an intervention group or placebo group. Patients received treatments for 20 weeks. The intervention group underwent a craniosacral therapy protocol and the placebo group received sham treatment with disconnected magnetotherapy equipment. Pain intensity levels were determined by evaluating tender points, and heart rate variability was recorded by 24-hour Holter monitoring. After 20 weeks of treatment, the intervention group showed significant reduction in pain at 13 of the 18 tender points (P < 0.05). Significant differences in temporal standard deviation of RR segments, root mean square deviation of temporal standard deviation of RR segments and clinical global impression of improvement versus baseline values were observed in the intervention group but not in the placebo group. At two months and one year post therapy, the intervention group showed significant differences versus baseline in tender points at left occiput, left-side lower cervical, left epicondyle and left greater trochanter and significant differences in temporal standard deviation of RR segments, root mean square deviation of temporal standard deviation of RR segments and clinical global impression of improvement. Craniosacral therapy improved medium-term pain symptoms in patients with fibromyalgia.

Temperature effect on the structure and conformational fluctuations in two zinc knuckles from the mouse mammary tumor virus.

PubMed

Nedjoua, Drici; Krallafa, Abdelghani Mohamed

2018-06-01

Zinc fingers are small protein domains in which zinc plays a structural role, contributing to the stability of the zinc-peptide complex. Zinc fingers are structurally diverse and are present in proteins that perform a broad range of functions in various cellular processes, such as replication and repair, transcription and translation, metabolism and signaling, cell proliferation, and apoptosis. Zinc fingers typically function as interaction modules and bind to a wide variety of compounds, such as nucleic acids, proteins, and small molecules. In this study, we investigated the structural properties, in solution, of the proximal and distal zinc knuckles of the nucleocapsid (NC) protein from the mouse mammary tumor virus (MMTV) (MMTV NC). For this purpose, we performed a series of molecular dynamics simulations in aqueous solution at 300 K, 333 K, and 348 K. The temperature effect was evaluated in terms of root mean square deviation of the backbone atoms and root mean square fluctuation of the coordinating residue atoms. The stability of the zinc coordination sphere was analyzed based upon the time profile of the interatomic distances between the zinc ions and the chelator atoms. The results indicate that the hydrophobic character of the proximal zinc finger is dominant at 333 K. The low mobility of the coordinating residues suggests that the strong electrostatic effect exerted by the zinc ion on its coordinating residues is not influenced by the increase in temperature. The evolution of the structural parameters of the coordination sphere of the distal zinc finger at 300 K gives us a reasonable picture of the unfolding pathway, as proposed by Bombarda and coworkers (Bombarda et al., 2005), which can predict the binding order of the four conserved ligand-binding residues. Our results support the conclusion that the structural features can vary significantly between the two zinc knuckles of MMTV NC. Copyright © 2018 Elsevier Ltd. All rights reserved.

Adaptive resolution simulation of an atomistic protein in MARTINI water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zavadlav, Julija; Melo, Manuel Nuno; Marrink, Siewert J., E-mail: s.j.marrink@rug.nl

2014-02-07

We present an adaptive resolution simulation of protein G in multiscale water. We couple atomistic water around the protein with mesoscopic water, where four water molecules are represented with one coarse-grained bead, farther away. We circumvent the difficulties that arise from coupling to the coarse-grained model via a 4-to-1 molecule coarse-grain mapping by using bundled water models, i.e., we restrict the relative movement of water molecules that are mapped to the same coarse-grained bead employing harmonic springs. The water molecules change their resolution from four molecules to one coarse-grained particle and vice versa adaptively on-the-fly. Having performed 15 ns long molecularmore » dynamics simulations, we observe within our error bars no differences between structural (e.g., root-mean-squared deviation and fluctuations of backbone atoms, radius of gyration, the stability of native contacts and secondary structure, and the solvent accessible surface area) and dynamical properties of the protein in the adaptive resolution approach compared to the fully atomistically solvated model. Our multiscale model is compatible with the widely used MARTINI force field and will therefore significantly enhance the scope of biomolecular simulations.« less

Adaptive resolution simulation of an atomistic protein in MARTINI water.

PubMed

Zavadlav, Julija; Melo, Manuel Nuno; Marrink, Siewert J; Praprotnik, Matej

2014-02-07

We present an adaptive resolution simulation of protein G in multiscale water. We couple atomistic water around the protein with mesoscopic water, where four water molecules are represented with one coarse-grained bead, farther away. We circumvent the difficulties that arise from coupling to the coarse-grained model via a 4-to-1 molecule coarse-grain mapping by using bundled water models, i.e., we restrict the relative movement of water molecules that are mapped to the same coarse-grained bead employing harmonic springs. The water molecules change their resolution from four molecules to one coarse-grained particle and vice versa adaptively on-the-fly. Having performed 15 ns long molecular dynamics simulations, we observe within our error bars no differences between structural (e.g., root-mean-squared deviation and fluctuations of backbone atoms, radius of gyration, the stability of native contacts and secondary structure, and the solvent accessible surface area) and dynamical properties of the protein in the adaptive resolution approach compared to the fully atomistically solvated model. Our multiscale model is compatible with the widely used MARTINI force field and will therefore significantly enhance the scope of biomolecular simulations.

Probability of stress-corrosion fracture under random loading.

NASA Technical Reports Server (NTRS)

Yang, J.-N.

1972-01-01

A method is developed for predicting the probability of stress-corrosion fracture of structures under random loadings. The formulation is based on the cumulative damage hypothesis and the experimentally determined stress-corrosion characteristics. Under both stationary and nonstationary random loadings, the mean value and the variance of the cumulative damage are obtained. The probability of stress-corrosion fracture is then evaluated using the principle of maximum entropy. It is shown that, under stationary random loadings, the standard deviation of the cumulative damage increases in proportion to the square root of time, while the coefficient of variation (dispersion) decreases in inversed proportion to the square root of time. Numerical examples are worked out to illustrate the general results.

N2/O2/H2 Dual-Pump Cars: Validation Experiments

NASA Technical Reports Server (NTRS)

OByrne, S.; Danehy, P. M.; Cutler, A. D.

2003-01-01

The dual-pump coherent anti-Stokes Raman spectroscopy (CARS) method is used to measure temperature and the relative species densities of N2, O2 and H2 in two experiments. Average values and root-mean-square (RMS) deviations are determined. Mean temperature measurements in a furnace containing air between 300 and 1800 K agreed with thermocouple measurements within 26 K on average, while mean mole fractions agree to within 1.6 % of the expected value. The temperature measurement standard deviation averaged 64 K while the standard deviation of the species mole fractions averaged 7.8% for O2 and 3.8% for N2, based on 200 single-shot measurements. Preliminary measurements have also been performed in a flat-flame burner for fuel-lean and fuel-rich flames. Temperature standard deviations of 77 K were measured, and the ratios of H2 to N2 and O2 to N2 respectively had standard deviations from the mean value of 12.3% and 10% of the measured ratio.

Sample Size and Item Parameter Estimation Precision When Utilizing the One-Parameter "Rasch" Model

ERIC Educational Resources Information Center

Custer, Michael

2015-01-01

This study examines the relationship between sample size and item parameter estimation precision when utilizing the one-parameter model. Item parameter estimates are examined relative to "true" values by evaluating the decline in root mean squared deviation (RMSD) and the number of outliers as sample size increases. This occurs across…

Biomass estimators for thinned second-growth ponderosa pine trees.

Treesearch

P.H. Cochran; J.W. Jennings; C.T. Youngberg

1984-01-01

Usable estimates of the mass of live foliage and limbs of sapling and pole-sized ponderosa pine in managed stands in central Oregon can be obtained with equations using the logarithm of diameter as the only independent variable. These equations produce only slightly higher root mean square deviations than equations that include additional independent variables. A...

The relationship between purely stochastic sampling error and the number of technical replicates used to estimate concentration at an extreme dilution

USDA-ARS?s Scientific Manuscript database

For any analytical system the population mean (mu) number of entities (e.g., cells or molecules) per tested volume, surface area, or mass also defines the population standard deviation (sigma = square root of mu ). For a preponderance of analytical methods, sigma is very small relative to mu due to...

A molecular dynamics study of Beta-Glucosidase B upon small substrate binding.

PubMed

Mazlan, Nur Shima Fadhilah; Ahmad Khairudin, Nurul Bahiyah

2016-07-01

Paenibacillus polymyxa β-glucosidase B (BglB), belongs to a GH family 1, is a monomeric enzyme that acts as an exo-β-glucosidase hydrolysing cellobiose and cellodextrins of higher degree of polymerization using retaining mechanism. A molecular dynamics (MD) simulation was performed at 300 K under periodic boundary condition for 5 ns using the complexes structure obtained from previous docking study, namely BglB-Beta-d-glucose and BglB-Cellobiose. From the root-mean-square deviation analysis, both enzyme complexes were reported to deviate from the initial structure in the early part of the simulation but it was stable afterwards. The root-mean-square fluctuation analysis revealed that the most flexible regions comprised of the residues from 26 to 29, 43 to 53, 272 to 276, 306 to 325 and 364 to 367. The radius of gyration analysis had shown the structure of BglB without substrate became more compact towards the end of the simulation compare to other two complexes. The residues His122 and Trp410 were observed to form stable hydrogen bond with occupancy higher than 10%. In conclusion, the behaviour of BglB enzyme towards the substrate binding was successfully explored via MD simulation approaches.

Expression and Interaction Analysis among Saffron ALDHs and Crocetin Dialdehyde.

PubMed

Gómez-Gómez, Lourdes; Pacios, Luis F; Diaz-Perales, Araceli; Garrido-Arandia, María; Argandoña, Javier; Rubio-Moraga, Ángela; Ahrazem, Oussama

2018-05-09

In saffron, the cleavage of zeaxanthin by means of CCD2 generates crocetin dialdehyde, which is then converted by an unknown aldehyde dehydrogenase to crocetin. A proteome from saffron stigma was released recently and, based on the expression pattern and correlation analyses, five aldehyde dehydrogenases (ALDHs) were suggested as possible candidates to generate crocetin from crocetin dialdehydes. We selected four of the suggested ALDHs and analyzed their expression in different tissues, determined their activity over crocetin dialdehyde, and performed structure modeling and docking calculation to find their specificity. All the ALDHs were able to convert crocetin dialdehyde to crocetin, but two of them were stigma tissue-specific. Structure modeling and docking analyses revealed that, in all cases, there was a high coverage of residues in the models. All of them showed a very close conformation, indicated by the low root-mean-square deviation (RMSD) values of backbone atoms, which indicate a high similarity among them. However, low affinity between the enzymes and the crocetin dialdehyde were observed. Phylogenetic analysis and binding affinities calculations, including some ALDHs from Gardenia jasmonoides , Crocus sieberi , and Buddleja species that accumulate crocetin and Bixa orellana synthetizing the apocarotenoid bixin selected on their expression pattern matching with the accumulation of either crocins or bixin, pointed out that family 2 C4 members might be involved in the conversion of crocetin dialdehyde to crocetin with high specificity.

An approximate fluvial equilibrium topography for the Alps

NASA Astrophysics Data System (ADS)

Stüwe, K.; Hergarten, S.

2012-04-01

This contribution addresses the question whether the present topography of the Alps can be approximated by a fluvial equilibrium topography and whether this can be used to determine uplift rates. Based on a statistical analysis of the present topography we use a stream-power approach for erosion where the erosion rate is proportional to the square root of the catchment size for catchment sizes larger than 12 square kilometers and a logarithmic dependence to mimic slope processes at smaller catchment sizes. If we assume a homogeneous uplift rate over the entire region (block uplift), the best-fit fluvial equilibrium topography differs from the real topography by about 500 m RMS (root mean square) with a strong systematic deviation. Regions of low elevation are too high in the equilibrium topography, while high-mountain regions are too low. The RMS difference significantly decreases if a spatially variable uplift function is allowed. If a strong variation of the uplift rate on a scale of 5 km is allowed, the systematic deviation becomes rather small, and the RMS difference decreases to about 150 m. A significant part of the remaining deviation apparently arises from glacially-shaped valleys, while another part may result from prematurity of the relief (Hergarten, Wagner & Stüwe, EPSL 297:453, 2010). The best-fit uplift function can probably be used for forward or backward simulation of the landform evolution.

Development of a transformation model to derive general population-based utility: Mapping the pruritus-visual analog scale (VAS) to the EQ-5D utility.

PubMed

Park, Sun-Young; Park, Eun-Ja; Suh, Hae Sun; Ha, Dongmun; Lee, Eui-Kyung

2017-08-01

Although nonpreference-based disease-specific measures are widely used in clinical studies, they cannot generate utilities for economic evaluation. A solution to this problem is to estimate utilities from disease-specific instruments using the mapping function. This study aimed to develop a transformation model for mapping the pruritus-visual analog scale (VAS) to the EuroQol 5-Dimension 3-Level (EQ-5D-3L) utility index in pruritus. A cross-sectional survey was conducted with a sample (n = 268) drawn from the general population of South Korea. Data were randomly divided into 2 groups, one for estimating and the other for validating mapping models. To select the best model, we developed and compared 3 separate models using demographic information and the pruritus-VAS as independent variables. The predictive performance was assessed using the mean absolute deviation and root mean square error in a separate dataset. Among the 3 models, model 2 using age, age squared, sex, and the pruritus-VAS as independent variables had the best performance based on the goodness of fit and model simplicity, with a log likelihood of 187.13. The 3 models had similar precision errors based on mean absolute deviation and root mean square error in the validation dataset. No statistically significant difference was observed between the mean observed and predicted values in all models. In conclusion, model 2 was chosen as the preferred mapping model. Outcomes measured as the pruritus-VAS can be transformed into the EQ-5D-3L utility index using this mapping model, which makes an economic evaluation possible when only pruritus-VAS data are available. © 2017 John Wiley & Sons, Ltd.

Diffuse ultraviolet erythemal irradiance on inclined planes: a comparison of experimental and modeled data.

PubMed

Utrillas, María P; Marín, María J; Esteve, Anna R; Estellés, Victor; Tena, Fernando; Cañada, Javier; Martínez-Lozano, José A

2009-01-01

Values of measured and modeled diffuse UV erythemal irradiance (UVER) for all sky conditions are compared on planes inclined at 40 degrees and oriented north, south, east and west. The models used for simulating diffuse UVER are of the geometric-type, mainly the Isotropic, Klucher, Hay, Muneer, Reindl and Schauberger models. To analyze the precision of the models, some statistical estimators were used such as root mean square deviation, mean absolute deviation and mean bias deviation. It was seen that all the analyzed models reproduce adequately the diffuse UVER on the south-facing plane, with greater discrepancies for the other inclined planes. When the models are applied to cloud-free conditions, the errors obtained are higher because the anisotropy of the sky dome acquires more importance and the models do not provide the estimation of diffuse UVER accurately.

Toward an Enhanced Sampling Molecular Dynamics Method for Studying Ligand-Induced Conformational Changes in Proteins.

PubMed

Andersen, Ole Juul; Grouleff, Julie; Needham, Perri; Walker, Ross C; Jensen, Frank

2015-11-19

Current enhanced sampling molecular dynamics methods for studying large conformational changes in proteins suffer from certain limitations. These include, among others, the need for user defined collective variables, the prerequisite of both start and end point structures of the conformational change, and the need for a priori knowledge of the amount by which to boost specific parts of the potential. In this paper, a framework is proposed for a molecular dynamics method for studying ligand-induced conformational changes, in which the nonbonded interactions between the ligand and the protein are used to calculate a biasing force. The method requires only a single input structure, and does not entail the use of collective variables. We provide a proof-of-concept for accelerating conformational changes in three simple test molecules, as well as promising results for two proteins known to undergo domain closure upon ligand binding. For the ribose-binding protein, backbone root-mean-square deviations as low as 0.75 Å compared to the crystal structure of the closed conformation are obtained within 50 ns simulations, whereas no domain closures are observed in unbiased simulations. A skewed closed structure is obtained for the glutamine-binding protein at high bias values, indicating that specific protein-ligand interactions might suppress important protein-protein interactions.

Rapid search for tertiary fragments reveals protein sequence–structure relationships

PubMed Central

Zhou, Jianfu; Grigoryan, Gevorg

2015-01-01

Finding backbone substructures from the Protein Data Bank that match an arbitrary query structural motif, composed of multiple disjoint segments, is a problem of growing relevance in structure prediction and protein design. Although numerous protein structure search approaches have been proposed, methods that address this specific task without additional restrictions and on practical time scales are generally lacking. Here, we propose a solution, dubbed MASTER, that is both rapid, enabling searches over the Protein Data Bank in a matter of seconds, and provably correct, finding all matches below a user-specified root-mean-square deviation cutoff. We show that despite the potentially exponential time complexity of the problem, running times in practice are modest even for queries with many segments. The ability to explore naturally plausible structural and sequence variations around a given motif has the potential to synthesize its design principles in an automated manner; so we go on to illustrate the utility of MASTER to protein structural biology. We demonstrate its capacity to rapidly establish structure–sequence relationships, uncover the native designability landscapes of tertiary structural motifs, identify structural signatures of binding, and automatically rewire protein topologies. Given the broad utility of protein tertiary fragment searches, we hope that providing MASTER in an open-source format will enable novel advances in understanding, predicting, and designing protein structure. PMID:25420575

Insights into the folding pathway of the Engrailed Homeodomain protein using replica exchange molecular dynamics simulations.

PubMed

Koulgi, Shruti; Sonavane, Uddhavesh; Joshi, Rajendra

2010-11-01

Protein folding studies were carried out by performing microsecond time scale simulations on the ultrafast/fast folding protein Engrailed Homeodomain (EnHD) from Drosophila melanogaster. It is a three-helix bundle protein consisting of 54 residues (PDB ID: 1ENH). The positions of the helices are 8-20 (Helix I), 26-36 (Helix II) and 40-53 (Helix III). The second and third helices together form a Helix-Turn-Helix (HTH) motif which belongs to the family of DNA binding proteins. The molecular dynamics (MD) simulations were performed using replica exchange molecular dynamics (REMD). REMD is a method that involves simulating a protein at different temperatures and performing exchanges at regular time intervals. These exchanges were accepted or rejected based on the Metropolis criterion. REMD was performed using the AMBER FF03 force field with the generalised Born solvation model for the temperature range 286-373 K involving 30 replicas. The extended conformation of the protein was used as the starting structure. A simulation of 600 ns per replica was performed resulting in an overall simulation time of 18 μs. The protein was seen to fold close to the native state with backbone root mean square deviation (RMSD) of 3.16 Å. In this low RMSD structure, the Helix I was partially formed with a backbone RMSD of 3.37 Å while HTH motif had an RMSD of 1.81 Å. Analysis suggests that EnHD folds to its native structure via an intermediate in which the HTH motif is formed. The secondary structure development occurs first followed by tertiary packing. The results were in good agreement with the experimental findings. Copyright © 2010 Elsevier Inc. All rights reserved.

Use of multiple picosecond high-mass molecular dynamics simulations to predict crystallographic B-factors of folded globular proteins.

PubMed

Pang, Yuan-Ping

2016-09-01

Predicting crystallographic B-factors of a protein from a conventional molecular dynamics simulation is challenging, in part because the B-factors calculated through sampling the atomic positional fluctuations in a picosecond molecular dynamics simulation are unreliable, and the sampling of a longer simulation yields overly large root mean square deviations between calculated and experimental B-factors. This article reports improved B-factor prediction achieved by sampling the atomic positional fluctuations in multiple picosecond molecular dynamics simulations that use uniformly increased atomic masses by 100-fold to increase time resolution. Using the third immunoglobulin-binding domain of protein G, bovine pancreatic trypsin inhibitor, ubiquitin, and lysozyme as model systems, the B-factor root mean square deviations (mean ± standard error) of these proteins were 3.1 ± 0.2-9 ± 1 Å 2 for Cα and 7.3 ± 0.9-9.6 ± 0.2 Å 2 for Cγ, when the sampling was done for each of these proteins over 20 distinct, independent, and 50-picosecond high-mass molecular dynamics simulations with AMBER forcefield FF12MC or FF14SB. These results suggest that sampling the atomic positional fluctuations in multiple picosecond high-mass molecular dynamics simulations may be conducive to a priori prediction of crystallographic B-factors of a folded globular protein.

Phytoremediation of palm oil mill secondary effluent (POMSE) by Chrysopogon zizanioides (L.) using artificial neural networks.

PubMed

Darajeh, Negisa; Idris, Azni; Fard Masoumi, Hamid Reza; Nourani, Abolfazl; Truong, Paul; Rezania, Shahabaldin

2017-05-04

Artificial neural networks (ANNs) have been widely used to solve the problems because of their reliable, robust, and salient characteristics in capturing the nonlinear relationships between variables in complex systems. In this study, ANN was applied for modeling of Chemical Oxygen Demand (COD) and biodegradable organic matter (BOD) removal from palm oil mill secondary effluent (POMSE) by vetiver system. The independent variable, including POMSE concentration, vetiver slips density, and removal time, has been considered as input parameters to optimize the network, while the removal percentage of COD and BOD were selected as output. To determine the number of hidden layer nodes, the root mean squared error of testing set was minimized, and the topologies of the algorithms were compared by coefficient of determination and absolute average deviation. The comparison indicated that the quick propagation (QP) algorithm had minimum root mean squared error and absolute average deviation, and maximum coefficient of determination. The importance values of the variables was included vetiver slips density with 42.41%, time with 29.8%, and the POMSE concentration with 27.79%, which showed none of them, is negligible. Results show that the ANN has great potential ability in prediction of COD and BOD removal from POMSE with residual standard error (RSE) of less than 0.45%.

Modeling protein conformational changes by iterative fitting of distance constraints using reoriented normal modes.

PubMed

Zheng, Wenjun; Brooks, Bernard R

2006-06-15

Recently we have developed a normal-modes-based algorithm that predicts the direction of protein conformational changes given the initial state crystal structure together with a small number of pairwise distance constraints for the end state. Here we significantly extend this method to accurately model both the direction and amplitude of protein conformational changes. The new protocol implements a multisteps search in the conformational space that is driven by iteratively minimizing the error of fitting the given distance constraints and simultaneously enforcing the restraint of low elastic energy. At each step, an incremental structural displacement is computed as a linear combination of the lowest 10 normal modes derived from an elastic network model, whose eigenvectors are reorientated to correct for the distortions caused by the structural displacements in the previous steps. We test this method on a list of 16 pairs of protein structures for which relatively large conformational changes are observed (root mean square deviation >3 angstroms), using up to 10 pairwise distance constraints selected by a fluctuation analysis of the initial state structures. This method has achieved a near-optimal performance in almost all cases, and in many cases the final structural models lie within root mean square deviation of 1 approximately 2 angstroms from the native end state structures.

Molecular dynamics simulation analysis of Focal Adhesive Kinase (FAK) docked with solanesol as an anti-cancer agent

PubMed Central

Daneial, Betty; Joseph, Jacob Paul Vazhappilly; Ramakrishna, Guruprasad

2017-01-01

Focal adhesion kinase (FAK) plays a primary role in regulating the activity of many signaling molecules. Increased FAK expression has been associated in a series of cellular processes like cell migration and survival. FAK inhibition by an anti cancer agent is critical. Therefore, it is of interest to identify, modify, design, improve and develop molecules to inhibit FAK. Solanesol is known to have inhibitory activity towards FAK. However, the molecular principles of its binding with FAK is unknown. Solanesol is a highly flexible ligand (25 rotatable bonds). Hence, ligand-protein docking was completed using AutoDock with a modified contact based scoring function. The FAK-solanesol complex model was further energy minimized and simulated in GROMOS96 (53a6) force field followed by post simulation analysis such as Root mean square deviation (RMSD), root mean square fluctuations (RMSF) and solvent accessible surface area (SASA) calculations to explain solanesol-FAK binding. PMID:29081606

vmdICE: a plug-in for rapid evaluation of molecular dynamics simulations using VMD.

PubMed

Knapp, Bernhard; Lederer, Nadja; Omasits, Ulrich; Schreiner, Wolfgang

2010-12-01

Molecular dynamics (MD) is a powerful in silico method to investigate the interactions between biomolecules. It solves Newton's equations of motion for atoms over a specified period of time and yields a trajectory file, containing the different spatial arrangements of atoms during the simulation. The movements and energies of each single atom are recorded. For evaluating of these simulation trajectories with regard to biomedical implications, several methods are available. Three well-known ones are the root mean square deviation (RMSD), the root mean square fluctuation (RMSF) and solvent accessible surface area (SASA). Herein, we present a novel plug-in for the software "visual molecular dynamics" (VMD) that allows an interactive 3D representation of RMSD, RMSF, and SASA, directly on the molecule. On the one hand, our plug-in is easy to handle for inexperienced users, and on the other hand, it provides a fast and flexible graphical impression of the spatial dynamics of a system for experts in the field. © 2010 Wiley Periodicals, Inc.

Characterization of the Interaction between Gallic Acid and Lysozyme by Molecular Dynamics Simulation and Optical Spectroscopy

PubMed Central

Zhan, Minzhong; Guo, Ming; Jiang, Yanke; Wang, Xiaomeng

2015-01-01

The binding interaction between gallic acid (GA) and lysozyme (LYS) was investigated and compared by molecular dynamics (MD) simulation and spectral techniques. The results from spectroscopy indicate that GA binds to LYS to generate a static complex. The binding constants and thermodynamic parameters were calculated. MD simulation revealed that the main driving forces for GA binding to LYS are hydrogen bonding and hydrophobic interactions. The root-mean-square deviation verified that GA and LYS bind to form a stable complex, while the root-mean-square fluctuation results showed that the stability of the GA-LYS complex at 298 K was higher than that at 310 K. The calculated free binding energies from the molecular mechanics/Poisson-Boltzmann surface area method showed that van der Waals forces and electrostatic interactions are the predominant intermolecular forces. The MD simulation was consistent with the spectral experiments. This study provides a reference for future study of the pharmacological mechanism of GA. PMID:26140374

Characterization of the Interaction between Gallic Acid and Lysozyme by Molecular Dynamics Simulation and Optical Spectroscopy.

PubMed

Zhan, Minzhong; Guo, Ming; Jiang, Yanke; Wang, Xiaomeng

2015-07-01

The binding interaction between gallic acid (GA) and lysozyme (LYS) was investigated and compared by molecular dynamics (MD) simulation and spectral techniques. The results from spectroscopy indicate that GA binds to LYS to generate a static complex. The binding constants and thermodynamic parameters were calculated. MD simulation revealed that the main driving forces for GA binding to LYS are hydrogen bonding and hydrophobic interactions. The root-mean-square deviation verified that GA and LYS bind to form a stable complex, while the root-mean-square fluctuation results showed that the stability of the GA-LYS complex at 298 K was higher than that at 310 K. The calculated free binding energies from the molecular mechanics/Poisson-Boltzmann surface area method showed that van der Waals forces and electrostatic interactions are the predominant intermolecular forces. The MD simulation was consistent with the spectral experiments. This study provides a reference for future study of the pharmacological mechanism of GA.

Molecular dynamics simulation analysis of Focal Adhesive Kinase (FAK) docked with solanesol as an anti-cancer agent.

PubMed

Daneial, Betty; Joseph, Jacob Paul Vazhappilly; Ramakrishna, Guruprasad

2017-01-01

Focal adhesion kinase (FAK) plays a primary role in regulating the activity of many signaling molecules. Increased FAK expression has been associated in a series of cellular processes like cell migration and survival. FAK inhibition by an anti cancer agent is critical. Therefore, it is of interest to identify, modify, design, improve and develop molecules to inhibit FAK. Solanesol is known to have inhibitory activity towards FAK. However, the molecular principles of its binding with FAK is unknown. Solanesol is a highly flexible ligand (25 rotatable bonds). Hence, ligand-protein docking was completed using AutoDock with a modified contact based scoring function. The FAK-solanesol complex model was further energy minimized and simulated in GROMOS96 (53a6) force field followed by post simulation analysis such as Root mean square deviation (RMSD), root mean square fluctuations (RMSF) and solvent accessible surface area (SASA) calculations to explain solanesol-FAK binding.

Three-dimensional structure of the human immunodeficiency virus type 1 matrix protein.

PubMed

Massiah, M A; Starich, M R; Paschall, C; Summers, M F; Christensen, A M; Sundquist, W I

1994-11-25

The HIV-1 matrix protein forms an icosahedral shell associated with the inner membrane of the mature virus. Genetic analyses have indicated that the protein performs important functions throughout the viral life-cycle, including anchoring the transmembrane envelope protein on the surface of the virus, assisting in viral penetration, transporting the proviral integration complex across the nuclear envelope, and localizing the assembling virion to the cell membrane. We now report the three-dimensional structure of recombinant HIV-1 matrix protein, determined at high resolution by nuclear magnetic resonance (NMR) methods. The HIV-1 matrix protein is the first retroviral matrix protein to be characterized structurally and only the fourth HIV-1 protein of known structure. NMR signal assignments required recently developed triple-resonance (1H, 13C, 15N) NMR methodologies because signals for 91% of 132 assigned H alpha protons and 74% of the 129 assignable backbone amide protons resonate within chemical shift ranges of 0.8 p.p.m. and 1 p.p.m., respectively. A total of 636 nuclear Overhauser effect-derived distance restraints were employed for distance geometry-based structure calculations, affording an average of 13.0 NMR-derived distance restraints per residue for the experimentally constrained amino acids. An ensemble of 25 refined distance geometry structures with penalties (sum of the squares of the distance violations) of 0.32 A2 or less and individual distance violations under 0.06 A was generated; best-fit superposition of ordered backbone heavy atoms relative to mean atom positions afforded root-mean-square deviations of 0.50 (+/- 0.08) A. The folded HIV-1 matrix protein structure is composed of five alpha-helices, a short 3(10) helical stretch, and a three-strand mixed beta-sheet. Helices I to III and the 3(10) helix pack about a central helix (IV) to form a compact globular domain that is capped by the beta-sheet. The C-terminal helix (helix V) projects away from the beta-sheet to expose carboxyl-terminal residues essential for early steps in the HIV-1 infectious cycle. Basic residues implicated in membrane binding and nuclear localization functions cluster about an extruded cationic loop that connects beta-strands 1 and 2. The structure suggests that both membrane binding and nuclear localization may be mediated by complex tertiary structures rather than simple linear determinants.

Development and evaluation of a soft wearable weight support device for reducing muscle fatigue on shoulder

PubMed Central

Cho, Kyu-Jin

2017-01-01

Compensating the weight of human limbs is important in reducing muscle fatigue experienced by manual laborers. In this study, a compact and lightweight soft wearable weight support device was developed and evaluated. The device supports gravitational force on the shoulder at any arm posture, although there are some limitations in its assistive performance. The device actuator consists of a cam-rod structure, a tendon-driven mechanism, and a rubber band. The desired assistive torque is translated to the shoulder joint along a tendon routing structure. Device performance was evaluated by measuring muscle activation in with-assist and without-assist conditions. Muscle activation on the deltoid was measured by surface electromyography. An experimental protocol consisting of a series of exercises was executed with six healthy subjects. The subjects raised and lowered their arm from 0 to 100 degrees for 30 times under eight conditions, which were combined with-assist and without-assist conditions, and holding the horizontal angle of the arm at 0, 30, 60, or 90 degrees against the sagittal plane. Surface electromyography data were pre-processed and analyzed using a root mean square method. When muscle fatigue occurs, the root mean square of the surface electromyography increases nonlinearly. This was calculated using the standard deviation of the root mean square. Three of six subjects showed decreased variation of the root mean square between the exercises in the with-assist condition. One subject’s result was significantly reduced (by about 57.6%) in the with-assist condition. In contrast, two subjects did not show significant difference between measurements taken in the with-assist and without-assist conditions. One subject was dropped from the experiment because the device did not fit the subject’s body. In conclusion, the effectiveness of the soft wearable weight support device in supporting shoulder movements was verified through the decreased variation of muscle activation. PMID:28291825

Development and evaluation of a soft wearable weight support device for reducing muscle fatigue on shoulder.

PubMed

Park, Daegeun; Cho, Kyu-Jin

2017-01-01

Compensating the weight of human limbs is important in reducing muscle fatigue experienced by manual laborers. In this study, a compact and lightweight soft wearable weight support device was developed and evaluated. The device supports gravitational force on the shoulder at any arm posture, although there are some limitations in its assistive performance. The device actuator consists of a cam-rod structure, a tendon-driven mechanism, and a rubber band. The desired assistive torque is translated to the shoulder joint along a tendon routing structure. Device performance was evaluated by measuring muscle activation in with-assist and without-assist conditions. Muscle activation on the deltoid was measured by surface electromyography. An experimental protocol consisting of a series of exercises was executed with six healthy subjects. The subjects raised and lowered their arm from 0 to 100 degrees for 30 times under eight conditions, which were combined with-assist and without-assist conditions, and holding the horizontal angle of the arm at 0, 30, 60, or 90 degrees against the sagittal plane. Surface electromyography data were pre-processed and analyzed using a root mean square method. When muscle fatigue occurs, the root mean square of the surface electromyography increases nonlinearly. This was calculated using the standard deviation of the root mean square. Three of six subjects showed decreased variation of the root mean square between the exercises in the with-assist condition. One subject's result was significantly reduced (by about 57.6%) in the with-assist condition. In contrast, two subjects did not show significant difference between measurements taken in the with-assist and without-assist conditions. One subject was dropped from the experiment because the device did not fit the subject's body. In conclusion, the effectiveness of the soft wearable weight support device in supporting shoulder movements was verified through the decreased variation of muscle activation.

Statistical Characterization of Altitude Matrices by Computer. Report 4. Frequency Distributions of Gradient.

DTIC Science & Technology

1977-01-01

balanced at the mean, with the central part steeper ( platykurtic : broad mode or truncated tails) -r flatter (leptokurtic: peaked mode or extended...and NUPUR, have negative kurtosis (they are platykurtic , with truncated tails and/or broad modes relative to their standard deviations) FERRO, on the...the other areas, and its gradients are platykurtic but almost unskewed. Hence the square root of sine transformation (Fig,15) and the log tangent

Correlation of published data on the solubility of methane in H/sub 2/O-NaCl solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Coco, L.T.; Johnson, A.E. Jr.; Bebout, D.G.

1981-01-01

A new correlation of the available published data for the solubility of methane in water was developed, based on fundamental thermodynamic relationships. An empirical relationship for the salting-out coefficient of NaCl for methane solubility in water was determined as a function of temperature. Root mean square and average deviations for the new correlation, the Haas correlation, and the revised Blount equation are compared.

Comparison of estimators of standard deviation for hydrologic time series

USGS Publications Warehouse

Tasker, Gary D.; Gilroy, Edward J.

1982-01-01

Unbiasing factors as a function of serial correlation, ρ, and sample size, n for the sample standard deviation of a lag one autoregressive model were generated by random number simulation. Monte Carlo experiments were used to compare the performance of several alternative methods for estimating the standard deviation σ of a lag one autoregressive model in terms of bias, root mean square error, probability of underestimation, and expected opportunity design loss. Three methods provided estimates of σ which were much less biased but had greater mean square errors than the usual estimate of σ: s = (1/(n - 1) ∑ (xi −x¯)2)½. The three methods may be briefly characterized as (1) a method using a maximum likelihood estimate of the unbiasing factor, (2) a method using an empirical Bayes estimate of the unbiasing factor, and (3) a robust nonparametric estimate of σ suggested by Quenouille. Because s tends to underestimate σ, its use as an estimate of a model parameter results in a tendency to underdesign. If underdesign losses are considered more serious than overdesign losses, then the choice of one of the less biased methods may be wise.

Progress in protein-protein docking: atomic resolution predictions in the CAPRI experiment using RosettaDock with an improved treatment of side-chain flexibility.

PubMed

Schueler-Furman, Ora; Wang, Chu; Baker, David

2005-08-01

RosettaDock uses real-space Monte Carlo minimization (MCM) on both rigid-body and side-chain degrees of freedom to identify the lowest free energy docked arrangement of 2 protein structures. An improved version of the method that uses gradient-based minimization for off-rotamer side-chain optimization and includes information from unbound structures was used to create predictions for Rounds 4 and 5 of CAPRI. First, large numbers of independent MCM trajectories were carried out and the lowest free energy docked configurations identified. Second, new trajectories were started from these lowest energy structures to thoroughly sample the surrounding conformation space, and the lowest energy configurations were submitted as predictions. For all cases in which there were no significant backbone conformational changes, a small number of very low-energy configurations were identified in the first, global search and subsequently found to be close to the center of the basin of attraction in the free energy landscape in the second, local search. Following the release of the experimental coordinates, it was found that the centers of these free energy minima were remarkably close to the native structures in not only the rigid-body orientation but also the detailed conformations of the side-chains. Out of 8 targets, the lowest energy models had interface root-mean-square deviations (RMSDs) less than 1.1 A from the correct structures for 6 targets, and interface RMSDs less than 0.4 A for 3 targets. The predictions were top submissions to CAPRI for Targets 11, 12, 14, 15, and 19. The close correspondence of the lowest free energy structures found in our searches to the experimental structures suggests that our free energy function is a reasonable representation of the physical chemistry, and that the real space search with full side-chain flexibility to some extent solves the protein-protein docking problem in the absence of significant backbone conformational changes. On the other hand, the approach fails when there are significant backbone conformational changes as the steric complementarity of the 2 proteins cannot be modeled without incorporating backbone flexibility, and this is the major goal of our current work.

Band head spin assignment of superdeformed bands in Hg isotopes through power index formula

NASA Astrophysics Data System (ADS)

Sharma, Honey; Mittal, H. M.

2018-05-01

The power index formula has been used to obtain the band head spin (I 0) of all the superdeformed (SD) bands in Hg isotopes. A least squares fitting approach is used. The root mean square deviations between the determined and the observed transition energies are calculated by extracting the model parameters using the power index formula. Whenever definite spins are available, the determined and the observed transition energies are in accordance with each other. The computed values of dynamic moment of inertia J (2) obtained by using the power index formula and its deviation with the rotational frequency is also studied. Excellent agreement is shown between the calculated and the experimental results for J (2) versus the rotational frequency. Hence, the power index formula works very well for all the SD bands in Hg isotopes expect for 195Hg(2, 3, 4).

Unraveling the Deleterious Effects of Cancer-Driven STK11 Mutants Through Conformational Sampling Approach.

PubMed

Lopus, Merlin; Paul, D Meshach; Rajasekaran, R

2016-01-01

Tumor suppressor gene, STK11, encodes for serine-threonine kinase, which has a critical role in regulating cell growth and apoptosis. Mutations of the same lead to the inactivation of STK11, which eventually causes different types of cancer. In this study, we focused on identifying those driver mutations through analyzing structural variations of mutants, viz., D194N, E199K, L160P, and Y49D. Native and the mutants were analyzed to determine their geometrical deviations such as root-mean-square deviation, root-mean-square fluctuation, radius of gyration, potential energy, and solvent-accessible surface area using conformational sampling technique. Additionally, the global minimized structure of native and mutants was further analyzed to compute their intramolecular interactions and distribution of secondary structure. Subsequently, simulated thermal denaturation and docking studies were performed to determine their structural variations, which in turn alter the formation of active complex that comprises STK11, STRAD, and MO25. The deleterious effect of the mutants would result in a comparative loss of enzyme function due to variations in their binding energy pertaining to spatial conformation and flexibility. Hence, the structural variations in binding energy exhibited by the mutants, viz., D194N, E199K, L160P, and Y49D, to that of the native, consequently lead to pathogenesis.

Statistical fluctuations in cooperative cyclotron radiation

NASA Astrophysics Data System (ADS)

Anishchenko, S. V.; Baryshevsky, V. G.

2018-01-01

Shot noise is the cause of statistical fluctuations in cooperative cyclotron radiation generated by an ensemble of electrons oscillating in magnetic field. Autophasing time - the time required for the cooperative cyclotron radiation power to peak - is the critical parameter characterizing the dynamics of electron-oscillators interacting via the radiation field. It is shown that premodulation of charged particles leads to a considerable narrowing of the autophasing time distribution function for which the analytic expression is obtained. When the number of particles Ne exceeds a certain value that depends on the degree to which the particles have been premodulated, the relative root-mean-square deviation (RMSD) of the autophasing time δT changes from a logarithmic dependence on Ne (δT ∼ 1 / lnNe) to square-root (δT ∼ 1 /√{Ne }). A slight energy spread (∼4%) results in a twofold drop of the maximum attainable power of cooperative cyclotron radiation.

Predicting backbone Cα angles and dihedrals from protein sequences by stacked sparse auto-encoder deep neural network.

PubMed

Lyons, James; Dehzangi, Abdollah; Heffernan, Rhys; Sharma, Alok; Paliwal, Kuldip; Sattar, Abdul; Zhou, Yaoqi; Yang, Yuedong

2014-10-30

Because a nearly constant distance between two neighbouring Cα atoms, local backbone structure of proteins can be represented accurately by the angle between C(αi-1)-C(αi)-C(αi+1) (θ) and a dihedral angle rotated about the C(αi)-C(αi+1) bond (τ). θ and τ angles, as the representative of structural properties of three to four amino-acid residues, offer a description of backbone conformations that is complementary to φ and ψ angles (single residue) and secondary structures (>3 residues). Here, we report the first machine-learning technique for sequence-based prediction of θ and τ angles. Predicted angles based on an independent test have a mean absolute error of 9° for θ and 34° for τ with a distribution on the θ-τ plane close to that of native values. The average root-mean-square distance of 10-residue fragment structures constructed from predicted θ and τ angles is only 1.9Å from their corresponding native structures. Predicted θ and τ angles are expected to be complementary to predicted ϕ and ψ angles and secondary structures for using in model validation and template-based as well as template-free structure prediction. The deep neural network learning technique is available as an on-line server called Structural Property prediction with Integrated DEep neuRal network (SPIDER) at http://sparks-lab.org. Copyright © 2014 Wiley Periodicals, Inc.

Molecular Dynamics Simulation of WSK-3, a Computationally Designed, Water-Soluble Variant of the Integral Membrane Protein KcsA

PubMed Central

Bronson, Jonathan; Lee, One-Sun; Saven, Jeffery G.

2006-01-01

Poor solubility and low expression levels often make membrane proteins difficult to study. An alternative to the use of detergents to solubilize these aggregation-prone proteins is the partial redesign of the sequence so as to confer water solubility. Recently, computationally assisted membrane protein solubilization (CAMPS) has been reported, where exposed hydrophobic residues on a protein's surface are computationally redesigned. Herein, the structure and fluctuations of a designed, water-soluble variant of KcsA (WSK-3) were studied using molecular dynamics simulations. The root mean square deviation of the protein from its starting structure, where the backbone coordinates are those of KcsA, was 1.8 Å. The structure of salt bridges involved in structural specificity and solubility were examined. The preferred configuration of ions and water in the selectivity filter of WSK-3 was consistent with the reported preferences for KcsA. The structure of the selectivity filter was maintained, which is consistent with WSK-3 having an affinity for agitoxin2 comparable to that of wild-type KcsA. In contrast to KcsA, the central cavity's side chains were observed to reorient, allowing water diffusion through the side of the cavity wall. These simulations provide an atomistic analysis of the CAMPS strategy and its implications for further investigations of membrane proteins. PMID:16299086

RCD+: Fast loop modeling server.

PubMed

López-Blanco, José Ramón; Canosa-Valls, Alejandro Jesús; Li, Yaohang; Chacón, Pablo

2016-07-08

Modeling loops is a critical and challenging step in protein modeling and prediction. We have developed a quick online service (http://rcd.chaconlab.org) for ab initio loop modeling combining a coarse-grained conformational search with a full-atom refinement. Our original Random Coordinate Descent (RCD) loop closure algorithm has been greatly improved to enrich the sampling distribution towards near-native conformations. These improvements include a new workflow optimization, MPI-parallelization and fast backbone angle sampling based on neighbor-dependent Ramachandran probability distributions. The server starts by efficiently searching the vast conformational space from only the loop sequence information and the environment atomic coordinates. The generated closed loop models are subsequently ranked using a fast distance-orientation dependent energy filter. Top ranked loops are refined with the Rosetta energy function to obtain accurate all-atom predictions that can be interactively inspected in an user-friendly web interface. Using standard benchmarks, the average root mean squared deviation (RMSD) is 0.8 and 1.4 Å for 8 and 12 residues loops, respectively, in the challenging modeling scenario in where the side chains of the loop environment are fully remodeled. These results are not only very competitive compared to those obtained with public state of the art methods, but also they are obtained ∼10-fold faster. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Exploring the mechanistic insights of Cas scaffolding protein family member 4 with protein tyrosine kinase 2 in Alzheimer's disease by evaluating protein interactions through molecular docking and dynamic simulations.

PubMed

Hassan, Mubashir; Shahzadi, Saba; Alashwal, Hany; Zaki, Nazar; Seo, Sung-Yum; Moustafa, Ahmed A

2018-05-22

Cas scaffolding protein family member 4 and protein tyrosine kinase 2 are signaling proteins, which are involved in neuritic plaques burden, neurofibrillary tangles, and disruption of synaptic connections in Alzheimer's disease. In the current study, a computational approach was employed to explore the active binding sites of Cas scaffolding protein family member 4 and protein tyrosine kinase 2 proteins and their significant role in the activation of downstream signaling pathways. Sequential and structural analyses were performed on Cas scaffolding protein family member 4 and protein tyrosine kinase 2 to identify their core active binding sites. Molecular docking servers were used to predict the common interacting residues in both Cas scaffolding protein family member 4 and protein tyrosine kinase 2 and their involvement in Alzheimer's disease-mediated pathways. Furthermore, the results from molecular dynamic simulation experiment show the stability of targeted proteins. In addition, the generated root mean square deviations and fluctuations, solvent-accessible surface area, and gyration graphs also depict their backbone stability and compactness, respectively. A better understanding of CAS and their interconnected protein signaling cascade may help provide a treatment for Alzheimer's disease. Further, Cas scaffolding protein family member 4 could be used as a novel target for the treatment of Alzheimer's disease by inhibiting the protein tyrosine kinase 2 pathway.

Inferences from structural comparison: flexibility, secondary structure wobble and sequence alignment optimization.

PubMed

Zhang, Gaihua; Su, Zhen

2012-01-01

Work on protein structure prediction is very useful in biological research. To evaluate their accuracy, experimental protein structures or their derived data are used as the 'gold standard'. However, as proteins are dynamic molecular machines with structural flexibility such a standard may be unreliable. To investigate the influence of the structure flexibility, we analysed 3,652 protein structures of 137 unique sequences from 24 protein families. The results showed that (1) the three-dimensional (3D) protein structures were not rigid: the root-mean-square deviation (RMSD) of the backbone Cα of structures with identical sequences was relatively large, with the average of the maximum RMSD from each of the 137 sequences being 1.06 Å; (2) the derived data of the 3D structure was not constant, e.g. the highest ratio of the secondary structure wobble site was 60.69%, with the sequence alignments from structural comparisons of two proteins in the same family sometimes being completely different. Proteins may have several stable conformations and the data derived from resolved structures as a 'gold standard' should be optimized before being utilized as criteria to evaluate the prediction methods, e.g. sequence alignment from structural comparison. Helix/β-sheet transition exists in normal free proteins. The coil ratio of the 3D structure could affect its resolution as determined by X-ray crystallography.

Efficiently explore the energy landscape of proteins in molecular dynamics simulations by amplifying collective motions

NASA Astrophysics Data System (ADS)

He, Jianbin; Zhang, Zhiyong; Shi, Yunyu; Liu, Haiyan

2003-08-01

We describe a method for efficient sampling of the energy landscape of a protein in atomic molecular dynamics simulations. A simulation is divided into alternatively occurring relaxation phases and excitation phases. In the relaxation phase (conventional simulation), we use a frequently updated reference structure and deviations from this reference structure to mark whether the system has been trapped in a local minimum. In that case, the simulation enters the excitation phase, during which a few slow collective modes of the system are coupled to a higher temperature bath. After the system has escaped from the minimum (also judged by deviations from the reference structure) the simulation reenters the relaxation phase. The collective modes are obtained from a coarse-grained Gaussian elastic network model. The scheme, which we call ACM-AME (amplified collective motion-assisted minimum escaping), is compared with conventional simulations as well as an alternative scheme that elevates the temperature of all degrees of freedom during the excitation phase (amplified overall motion-assisted minimum escaping, or AOM-AME). Comparison is made using simulations on four peptides starting from non-native extended or all helical structures. In terms of sampling low energy conformations and continuously sampling new conformations throughout a simulation, the ACM-AME scheme demonstrates very good performance while the AOM-AME scheme shows little improvement upon conventional simulations. Limited success is achieved in producing structures close to the native structures of the peptides: for an S-peptide analog, the ACM-AME approach is able to reproduce its native helical structure, and starting from an all-helical structure of the villin headpiece subdomain (HP-36) in implicit solvent, two out of three 150 ns ACM-AME runs are able to sample structures with 3-4 Å backbone root-mean-square deviations from the nuclear magnetic resonance structure of the protein.

Crystal structure of a complex of HIV-1 protease with a dihydroxyethylene-containing inhibitor: comparisons with molecular modeling.

PubMed Central

Thanki, N.; Rao, J. K.; Foundling, S. I.; Howe, W. J.; Moon, J. B.; Hui, J. O.; Tomasselli, A. G.; Heinrikson, R. L.; Thaisrivongs, S.; Wlodawer, A.

1992-01-01

The structure of a crystal complex of recombinant human immunodeficiency virus type 1 (HIV-1) protease with a peptide-mimetic inhibitor containing a dihydroxyethylene isostere insert replacing the scissile bond has been determined. The inhibitor is Noa-His-Hch psi [CH(OH)CH(OH)]Vam-Ile-Amp (U-75875), and its Ki for inhibition of the HIV-1 protease is < 1.0 nM (Noa = 1-naphthoxyacetyl, Hch = a hydroxy-modified form of cyclohexylalanine, Vam = a hydroxy-modified form of valine, Amp = 2-pyridylmethylamine). The structure of the complex has been refined to a crystallographic R factor of 0.169 at 2.0 A resolution by using restrained least-squares procedures. Root mean square deviations from ideality are 0.02 A and 2.4 degrees, for bond lengths and angles, respectively. The bound inhibitor diastereomer has the R configurations at both of the hydroxyl chiral carbon atoms. One of the diol hydroxyl groups is positioned such that it forms hydrogen bonds with both the active site aspartates, whereas the other interacts with only one of them. Comparison of this X-ray structure with a model-built structure of the inhibitor, published earlier, reveals similar positioning of the backbone atoms and of the side-chain atoms in the P2-P2' region, where the interaction with the protein is strongest. However, the X-ray structure and the model differ considerably in the location of the P3 and P3' end groups, and also in the positioning of the second of the two central hydroxyl groups. Reconstruction of the central portion of the model revealed the source of the hydroxyl discrepancy, which, when corrected, provided a P1-P1' geometry very close to that seen in the X-ray structure. PMID:1304383

Computing daily mean streamflow at ungaged locations in Iowa by using the Flow Anywhere and Flow Duration Curve Transfer statistical methods

USGS Publications Warehouse

Linhart, S. Mike; Nania, Jon F.; Sanders, Curtis L.; Archfield, Stacey A.

2012-01-01

The U.S. Geological Survey (USGS) maintains approximately 148 real-time streamgages in Iowa for which daily mean streamflow information is available, but daily mean streamflow data commonly are needed at locations where no streamgages are present. Therefore, the USGS conducted a study as part of a larger project in cooperation with the Iowa Department of Natural Resources to develop methods to estimate daily mean streamflow at locations in ungaged watersheds in Iowa by using two regression-based statistical methods. The regression equations for the statistical methods were developed from historical daily mean streamflow and basin characteristics from streamgages within the study area, which includes the entire State of Iowa and adjacent areas within a 50-mile buffer of Iowa in neighboring states. Results of this study can be used with other techniques to determine the best method for application in Iowa and can be used to produce a Web-based geographic information system tool to compute streamflow estimates automatically. The Flow Anywhere statistical method is a variation of the drainage-area-ratio method, which transfers same-day streamflow information from a reference streamgage to another location by using the daily mean streamflow at the reference streamgage and the drainage-area ratio of the two locations. The Flow Anywhere method modifies the drainage-area-ratio method in order to regionalize the equations for Iowa and determine the best reference streamgage from which to transfer same-day streamflow information to an ungaged location. Data used for the Flow Anywhere method were retrieved for 123 continuous-record streamgages located in Iowa and within a 50-mile buffer of Iowa. The final regression equations were computed by using either left-censored regression techniques with a low limit threshold set at 0.1 cubic feet per second (ft3/s) and the daily mean streamflow for the 15th day of every other month, or by using an ordinary-least-squares multiple linear regression method and the daily mean streamflow for the 15th day of every other month. The Flow Duration Curve Transfer method was used to estimate unregulated daily mean streamflow from the physical and climatic characteristics of gaged basins. For the Flow Duration Curve Transfer method, daily mean streamflow quantiles at the ungaged site were estimated with the parameter-based regression model, which results in a continuous daily flow-duration curve (the relation between exceedance probability and streamflow for each day of observed streamflow) at the ungaged site. By the use of a reference streamgage, the Flow Duration Curve Transfer is converted to a time series. Data used in the Flow Duration Curve Transfer method were retrieved for 113 continuous-record streamgages in Iowa and within a 50-mile buffer of Iowa. The final statewide regression equations for Iowa were computed by using a weighted-least-squares multiple linear regression method and were computed for the 0.01-, 0.05-, 0.10-, 0.15-, 0.20-, 0.30-, 0.40-, 0.50-, 0.60-, 0.70-, 0.80-, 0.85-, 0.90-, and 0.95-exceedance probability statistics determined from the daily mean streamflow with a reporting limit set at 0.1 ft3/s. The final statewide regression equation for Iowa computed by using left-censored regression techniques was computed for the 0.99-exceedance probability statistic determined from the daily mean streamflow with a low limit threshold and a reporting limit set at 0.1 ft3/s. For the Flow Anywhere method, results of the validation study conducted by using six streamgages show that differences between the root-mean-square error and the mean absolute error ranged from 1,016 to 138 ft3/s, with the larger value signifying a greater occurrence of outliers between observed and estimated streamflows. Root-mean-square-error values ranged from 1,690 to 237 ft3/s. Values of the percent root-mean-square error ranged from 115 percent to 26.2 percent. The logarithm (base 10) streamflow percent root-mean-square error ranged from 13.0 to 5.3 percent. Root-mean-square-error observations standard-deviation-ratio values ranged from 0.80 to 0.40. Percent-bias values ranged from 25.4 to 4.0 percent. Untransformed streamflow Nash-Sutcliffe efficiency values ranged from 0.84 to 0.35. The logarithm (base 10) streamflow Nash-Sutcliffe efficiency values ranged from 0.86 to 0.56. For the streamgage with the best agreement between observed and estimated streamflow, higher streamflows appear to be underestimated. For the streamgage with the worst agreement between observed and estimated streamflow, low flows appear to be overestimated whereas higher flows seem to be underestimated. Estimated cumulative streamflows for the period October 1, 2004, to September 30, 2009, are underestimated by -25.8 and -7.4 percent for the closest and poorest comparisons, respectively. For the Flow Duration Curve Transfer method, results of the validation study conducted by using the same six streamgages show that differences between the root-mean-square error and the mean absolute error ranged from 437 to 93.9 ft3/s, with the larger value signifying a greater occurrence of outliers between observed and estimated streamflows. Root-mean-square-error values ranged from 906 to 169 ft3/s. Values of the percent root-mean-square-error ranged from 67.0 to 25.6 percent. The logarithm (base 10) streamflow percent root-mean-square error ranged from 12.5 to 4.4 percent. Root-mean-square-error observations standard-deviation-ratio values ranged from 0.79 to 0.40. Percent-bias values ranged from 22.7 to 0.94 percent. Untransformed streamflow Nash-Sutcliffe efficiency values ranged from 0.84 to 0.38. The logarithm (base 10) streamflow Nash-Sutcliffe efficiency values ranged from 0.89 to 0.48. For the streamgage with the closest agreement between observed and estimated streamflow, there is relatively good agreement between observed and estimated streamflows. For the streamgage with the poorest agreement between observed and estimated streamflow, streamflows appear to be substantially underestimated for much of the time period. Estimated cumulative streamflow for the period October 1, 2004, to September 30, 2009, are underestimated by -9.3 and -22.7 percent for the closest and poorest comparisons, respectively.

Smooth diamond films as low friction, long wear surfaces

DOEpatents

Gruen, Dieter M.; Krauss, Alan R.; Erdemir, Ali; Bindal, Cuma; Zuiker, Christopher D.

1999-01-01

An article and method of manufacture of a nanocrystalline diamond film. The nanocrystalline film is prepared by forming a carbonaceous vapor, providing an inert gas containing gas stream and combining the gas stream with the carbonaceous containing vapor. A plasma of the combined vapor and gas stream is formed in a chamber and fragmented carbon species are deposited onto a substrate to form the nanocrystalline diamond film having a root mean square flatness of about 50 nm deviation from flatness in the as deposited state.

The Rydberg constant and proton size from atomic hydrogen

NASA Astrophysics Data System (ADS)

Beyer, Axel; Maisenbacher, Lothar; Matveev, Arthur; Pohl, Randolf; Khabarova, Ksenia; Grinin, Alexey; Lamour, Tobias; Yost, Dylan C.; Hänsch, Theodor W.; Kolachevsky, Nikolai; Udem, Thomas

2017-10-01

At the core of the “proton radius puzzle” is a four-standard deviation discrepancy between the proton root-mean-square charge radii (rp) determined from the regular hydrogen (H) and the muonic hydrogen (µp) atoms. Using a cryogenic beam of H atoms, we measured the 2S-4P transition frequency in H, yielding the values of the Rydberg constant R∞ = 10973731.568076(96) per meterand rp = 0.8335(95) femtometer. Our rp value is 3.3 combined standard deviations smaller than the previous H world data, but in good agreement with the µp value. We motivate an asymmetric fit function, which eliminates line shifts from quantum interference of neighboring atomic resonances.

Building on crossvalidation for increasing the quality of geostatistical modeling

USGS Publications Warehouse

Olea, R.A.

2012-01-01

The random function is a mathematical model commonly used in the assessment of uncertainty associated with a spatially correlated attribute that has been partially sampled. There are multiple algorithms for modeling such random functions, all sharing the requirement of specifying various parameters that have critical influence on the results. The importance of finding ways to compare the methods and setting parameters to obtain results that better model uncertainty has increased as these algorithms have grown in number and complexity. Crossvalidation has been used in spatial statistics, mostly in kriging, for the analysis of mean square errors. An appeal of this approach is its ability to work with the same empirical sample available for running the algorithms. This paper goes beyond checking estimates by formulating a function sensitive to conditional bias. Under ideal conditions, such function turns into a straight line, which can be used as a reference for preparing measures of performance. Applied to kriging, deviations from the ideal line provide sensitivity to the semivariogram lacking in crossvalidation of kriging errors and are more sensitive to conditional bias than analyses of errors. In terms of stochastic simulation, in addition to finding better parameters, the deviations allow comparison of the realizations resulting from the applications of different methods. Examples show improvements of about 30% in the deviations and approximately 10% in the square root of mean square errors between reasonable starting modelling and the solutions according to the new criteria. ?? 2011 US Government.

Protein simulation using coarse-grained two-bead multipole force field with polarizable water models.

PubMed

Li, Min; Zhang, John Z H

2017-02-14

A recently developed two-bead multipole force field (TMFF) is employed in coarse-grained (CG) molecular dynamics (MD) simulation of proteins in combination with polarizable CG water models, the Martini polarizable water model, and modified big multipole water model. Significant improvement in simulated structures and dynamics of proteins is observed in terms of both the root-mean-square deviations (RMSDs) of the structures and residue root-mean-square fluctuations (RMSFs) from the native ones in the present simulation compared with the simulation result with Martini's non-polarizable water model. Our result shows that TMFF simulation using CG water models gives much stable secondary structures of proteins without the need for adding extra interaction potentials to constrain the secondary structures. Our result also shows that by increasing the MD time step from 2 fs to 6 fs, the RMSD and RMSF results are still in excellent agreement with those from all-atom simulations. The current study demonstrated clearly that the application of TMFF together with a polarizable CG water model significantly improves the accuracy and efficiency for CG simulation of proteins.

Protein simulation using coarse-grained two-bead multipole force field with polarizable water models

NASA Astrophysics Data System (ADS)

Li, Min; Zhang, John Z. H.

2017-02-01

A recently developed two-bead multipole force field (TMFF) is employed in coarse-grained (CG) molecular dynamics (MD) simulation of proteins in combination with polarizable CG water models, the Martini polarizable water model, and modified big multipole water model. Significant improvement in simulated structures and dynamics of proteins is observed in terms of both the root-mean-square deviations (RMSDs) of the structures and residue root-mean-square fluctuations (RMSFs) from the native ones in the present simulation compared with the simulation result with Martini's non-polarizable water model. Our result shows that TMFF simulation using CG water models gives much stable secondary structures of proteins without the need for adding extra interaction potentials to constrain the secondary structures. Our result also shows that by increasing the MD time step from 2 fs to 6 fs, the RMSD and RMSF results are still in excellent agreement with those from all-atom simulations. The current study demonstrated clearly that the application of TMFF together with a polarizable CG water model significantly improves the accuracy and efficiency for CG simulation of proteins.

[Application of genetic algorithm in blending technology for extractions of Cortex Fraxini].

PubMed

Yang, Ming; Zhou, Yinmin; Chen, Jialei; Yu, Minying; Shi, Xiufeng; Gu, Xijun

2009-10-01

To explore the feasibility of genetic algorithm (GA) on multiple objective blending technology for extractions of Cortex Fraxini. According to that the optimization objective was the combination of fingerprint similarity and the root-mean-square error of multiple key constituents, a new multiple objective optimization model of 10 batches extractions of Cortex Fraxini was built. The blending coefficient was obtained by genetic algorithm. The quality of 10 batches extractions of Cortex Fraxini that after blending was evaluated with the finger print similarity and root-mean-square error as indexes. The quality of 10 batches extractions of Cortex Fraxini that after blending was well improved. Comparing with the fingerprint of the control sample, the similarity was up, but the degree of variation is down. The relative deviation of the key constituents was less than 10%. It is proved that genetic algorithm works well on multiple objective blending technology for extractions of Cortex Fraxini. This method can be a reference to control the quality of extractions of Cortex Fraxini. Genetic algorithm in blending technology for extractions of Chinese medicines is advisable.

Three-Dimensional Assessment of Temporomandibular Joint Using MRI-CBCT Image Registration

PubMed Central

Lagravere, Manuel; Boulanger, Pierre; Jaremko, Jacob L.; Major, Paul W.

2017-01-01

Purpose To introduce a new approach to reconstruct a 3D model of the TMJ using magnetic resonance imaging (MRI) and cone-beam computed tomography (CBCT) registered images, and to evaluate the intra-examiner reproducibility values of reconstructing the 3D models of the TMJ. Methods MRI and CBCT images of five patients (10 TMJs) were obtained. Multiple MRIs and CBCT images were registered using a mutual information based algorithm. The articular disc, condylar head and glenoid fossa were segmented at two different occasions, at least one-week apart, by one investigator, and 3D models were reconstructed. Differences between the segmentation at two occasions were automatically measured using the surface contours (Average Perpendicular Distance) and the volume overlap (Dice Similarity Index) of the 3D models. Descriptive analysis of the changes at 2 occasions, including means and standard deviation (SD) were reported to describe the intra-examiner reproducibility. Results The automatic segmentation of the condyle revealed maximum distance change of 1.9±0.93 mm, similarity index of 98% and root mean squared distance of 0.1±0.08 mm, and the glenoid fossa revealed maximum distance change of 2±0.52 mm, similarity index of 96% and root mean squared distance of 0.2±0.04 mm. The manual segmentation of the articular disc revealed maximum distance change of 3.6±0.32 mm, similarity index of 80% and root mean squared distance of 0.3±0.1 mm. Conclusion The MRI-CBCT registration provides a reliable tool to reconstruct 3D models of the TMJ’s soft and hard tissues, allows quantification of the articular disc morphology and position changes with associated differences of the condylar head and glenoid fossa, and facilitates measuring tissue changes over time. PMID:28095486

Three-Dimensional Assessment of Temporomandibular Joint Using MRI-CBCT Image Registration.

PubMed

Al-Saleh, Mohammed A Q; Punithakumar, Kumaradevan; Lagravere, Manuel; Boulanger, Pierre; Jaremko, Jacob L; Major, Paul W

2017-01-01

To introduce a new approach to reconstruct a 3D model of the TMJ using magnetic resonance imaging (MRI) and cone-beam computed tomography (CBCT) registered images, and to evaluate the intra-examiner reproducibility values of reconstructing the 3D models of the TMJ. MRI and CBCT images of five patients (10 TMJs) were obtained. Multiple MRIs and CBCT images were registered using a mutual information based algorithm. The articular disc, condylar head and glenoid fossa were segmented at two different occasions, at least one-week apart, by one investigator, and 3D models were reconstructed. Differences between the segmentation at two occasions were automatically measured using the surface contours (Average Perpendicular Distance) and the volume overlap (Dice Similarity Index) of the 3D models. Descriptive analysis of the changes at 2 occasions, including means and standard deviation (SD) were reported to describe the intra-examiner reproducibility. The automatic segmentation of the condyle revealed maximum distance change of 1.9±0.93 mm, similarity index of 98% and root mean squared distance of 0.1±0.08 mm, and the glenoid fossa revealed maximum distance change of 2±0.52 mm, similarity index of 96% and root mean squared distance of 0.2±0.04 mm. The manual segmentation of the articular disc revealed maximum distance change of 3.6±0.32 mm, similarity index of 80% and root mean squared distance of 0.3±0.1 mm. The MRI-CBCT registration provides a reliable tool to reconstruct 3D models of the TMJ's soft and hard tissues, allows quantification of the articular disc morphology and position changes with associated differences of the condylar head and glenoid fossa, and facilitates measuring tissue changes over time.

Superimposition of protein structures with dynamically weighted RMSD.

PubMed

Wu, Di; Wu, Zhijun

2010-02-01

In protein modeling, one often needs to superimpose a group of structures for a protein. A common way to do this is to translate and rotate the structures so that the square root of the sum of squares of coordinate differences of the atoms in the structures, called the root-mean-square deviation (RMSD) of the structures, is minimized. While it has provided a general way of aligning a group of structures, this approach has not taken into account the fact that different atoms may have different properties and they should be compared differently. For this reason, when superimposed with RMSD, the coordinate differences of different atoms should be evaluated with different weights. The resulting RMSD is called the weighted RMSD (wRMSD). Here we investigate the use of a special wRMSD for superimposing a group of structures with weights assigned to the atoms according to certain thermal motions of the atoms. We call such an RMSD the dynamically weighted RMSD (dRMSD). We show that the thermal motions of the atoms can be obtained from several sources such as the mean-square fluctuations that can be estimated by Gaussian network model analysis. We show that the superimposition of structures with dRMSD can successfully identify protein domains and protein motions, and that it has important implications in practice, e.g., in aligning the ensemble of structures determined by nuclear magnetic resonance.

Quality assessment of gasoline using comprehensive two-dimensional gas chromatography combined with unfolded partial least squares: A reliable approach for the detection of gasoline adulteration.

PubMed

Parastar, Hadi; Mostafapour, Sara; Azimi, Gholamhasan

2016-01-01

Comprehensive two-dimensional gas chromatography and flame ionization detection combined with unfolded-partial least squares is proposed as a simple, fast and reliable method to assess the quality of gasoline and to detect its potential adulterants. The data for the calibration set are first baseline corrected using a two-dimensional asymmetric least squares algorithm. The number of significant partial least squares components to build the model is determined using the minimum value of root-mean square error of leave-one out cross validation, which was 4. In this regard, blends of gasoline with kerosene, white spirit and paint thinner as frequently used adulterants are used to make calibration samples. Appropriate statistical parameters of regression coefficient of 0.996-0.998, root-mean square error of prediction of 0.005-0.010 and relative error of prediction of 1.54-3.82% for the calibration set show the reliability of the developed method. In addition, the developed method is externally validated with three samples in validation set (with a relative error of prediction below 10.0%). Finally, to test the applicability of the proposed strategy for the analysis of real samples, five real gasoline samples collected from gas stations are used for this purpose and the gasoline proportions were in range of 70-85%. Also, the relative standard deviations were below 8.5% for different samples in the prediction set. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Quantitative coronary angiography using image recovery techniques for background estimation in unsubtracted images

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wong, Jerry T.; Kamyar, Farzad; Molloi, Sabee

2007-10-15

Densitometry measurements have been performed previously using subtracted images. However, digital subtraction angiography (DSA) in coronary angiography is highly susceptible to misregistration artifacts due to the temporal separation of background and target images. Misregistration artifacts due to respiration and patient motion occur frequently, and organ motion is unavoidable. Quantitative densitometric techniques would be more clinically feasible if they could be implemented using unsubtracted images. The goal of this study is to evaluate image recovery techniques for densitometry measurements using unsubtracted images. A humanoid phantom and eight swine (25-35 kg) were used to evaluate the accuracy and precision of the followingmore » image recovery techniques: Local averaging (LA), morphological filtering (MF), linear interpolation (LI), and curvature-driven diffusion image inpainting (CDD). Images of iodinated vessel phantoms placed over the heart of the humanoid phantom or swine were acquired. In addition, coronary angiograms were obtained after power injections of a nonionic iodinated contrast solution in an in vivo swine study. Background signals were estimated and removed with LA, MF, LI, and CDD. Iodine masses in the vessel phantoms were quantified and compared to known amounts. Moreover, the total iodine in left anterior descending arteries was measured and compared with DSA measurements. In the humanoid phantom study, the average root mean square errors associated with quantifying iodine mass using LA and MF were approximately 6% and 9%, respectively. The corresponding average root mean square errors associated with quantifying iodine mass using LI and CDD were both approximately 3%. In the in vivo swine study, the root mean square errors associated with quantifying iodine in the vessel phantoms with LA and MF were approximately 5% and 12%, respectively. The corresponding average root mean square errors using LI and CDD were both 3%. The standard deviations in the differences between measured iodine mass in left anterior descending arteries using DSA and LA, MF, LI, or CDD were calculated. The standard deviations in the DSA-LA and DSA-MF differences (both {approx}21 mg) were approximately a factor of 3 greater than that of the DSA-LI and DSA-CDD differences (both {approx}7 mg). Local averaging and morphological filtering were considered inadequate for use in quantitative densitometry. Linear interpolation and curvature-driven diffusion image inpainting were found to be effective techniques for use with densitometry in quantifying iodine mass in vitro and in vivo. They can be used with unsubtracted images to estimate background anatomical signals and obtain accurate densitometry results. The high level of accuracy and precision in quantification associated with using LI and CDD suggests the potential of these techniques in applications where background mask images are difficult to obtain, such as lumen volume and blood flow quantification using coronary arteriography.« less

Molecular dynamics simulation of polyacrylamides in potassium montmorillonite clay hydrates

NASA Astrophysics Data System (ADS)

Zhang, Junfang; Rivero, Mayela; Choi, S. K.

2007-02-01

We present molecular dynamics simulation results for polyacrylamide in potassium montmorillonite clay-aqueous systems. Interlayer molecular structure and dynamics properties are investigated. The number density profile, radial distribution function, root-mean-square deviation (RMSD), mean-square displacement (MSD) and diffusion coefficient are reported. The calculations are conducted in constant NVT ensembles, at T = 300 K and with layer spacing of 40 Å. Our simulation results showed that polyacrylamides had little impact on the structure of interlayer water. Density profiles and radial distribution function indicated that hydration shells were formed. In the presence of polyacrylamides more potassium counterions move close to the clay surface while water molecules move away, indicating that potassium counterions are hydrated to a lesser extent than the system in which no polyacrylamides were added. The diffusion coefficients for potassium and water decreased when polyacrylamides were added.

Exploration of Structural and Functional Variations Owing to Point Mutations in α-NAGA.

PubMed

Meshach Paul, D; Rajasekaran, R

2018-03-01

Schindler disease is a lysosomal storage disorder caused due to deficiency or defective activity of alpha-N-acetylgalactosaminidase (α-NAGA). Mutations in gene encoding α-NAGA cause wide range of diseases, characterized with mild to severe clinical features. Molecular effects of these mutations are yet to be explored in detail. Therefore, this study was focused on four missense mutations of α-NAGA namely, S160C, E325K, R329Q and R329W. Native and mutant structures of α-NAGA were analysed to determine geometrical deviations such as the contours of root mean square deviation, root mean square fluctuation, percentage of residues in allowed regions of Ramachandran plot and solvent accessible surface area, using conformational sampling technique. Additionally, global energy-minimized structures of native and mutants were further analysed to compute their intra-molecular interactions, hydrogen bond dilution and distribution of secondary structure. In addition, docking studies were also performed to determine variations in binding energies between native and mutants. The deleterious effects of mutants were evident due to variations in their active site residues pertaining to spatial conformation and flexibility, comparatively. Hence, variations exhibited by mutants, namely S160C, E325K, R329Q and R329W to that of native, consequently, lead to the detrimental effects causing Schindler disease. This study computationally explains the underlying reasons for the pathogenesis of the disease, thereby aiding future researchers in drug development and disease management.

Determination of a transient heat transfer property of acrylic using thermochromic liquid crystals

NASA Technical Reports Server (NTRS)

Heidmann, James D.

1994-01-01

An experiment was performed to determine a transient heat transfer property of acrylic. The experiment took advantage of the known analytical solution for heat conduction in a homogeneous semi-infinite solid with a constant surface heat flux. Thermochromic liquid crystals were used to measure the temperature nonintrusively. The relevant property in this experiment was the transient thermal conduction coefficient h(sub t), which is the square root of the product of density p, specific heat c(sub p), and thermal conductivity k (i.e., square root of pc(sub p)k). A value of 595.6 W square root of s/sq m K was obtained for h(sub t), with a standard deviation of 5.1 W square root of s/sq m K. Although there is no generally accepted value for h(sub t), a commonly used one is 580 W square root of s/sq m K, which is almost 3 percent less than the h(sub t) value obtained in this experiment. Since these results were highly repeatable and since there is no definitive value for h(sub t), the new value is recommended for future use.

Liquid fuel spray processes in high-pressure gas flow

NASA Technical Reports Server (NTRS)

Ingebo, R. D.

1985-01-01

Atomization of single liquid jets injected downstream in high pressure and high velocity airflow was investigated to determine the effect of airstream pressure on mean drop size as measured with a scanning radiometer. For aerodynamic - wave breakup of liquid jets, the ratio of orifice diameter D sub o to measured mean drop diameter D sub m which is assumed equal to D sub 32 or Sauter mean diameter, was correlated with the product of the Weber and Reynolds numbers WeRe and the dimensionless group G1/square root of c, where G is the gravitational acceleration, 1 the mean free molecular path, and square root of C the root mean square velocity, as follows; D sub o/D sub 32 = 1.2 (WeRe) to the 0.4 (G1/square root of c) to the 0.15 for values of WeRe 1 million and an airstream pressure range of 0.10 to 2.10 MPa.

Liquid fuel spray processes in high-pressure gas flow

NASA Technical Reports Server (NTRS)

Ingebo, R. D.

1986-01-01

Atomization of single liquid jets injected downstream in high pressure and high velocity airflow was investigated to determine the effect of airstream pressure on mean drop size as measured with a scanning radiometer. For aerodynamic - wave breakup of liquid jets, the ratio of orifice diameter D sub o to measured mean drop diameter D sub m which is assumed equal to D sub 32 or Sauter mean diameter, was correlated with the product of the Weber and Reynolds numbers WeRe and the dimensionless group G1/square root of c, where G is the gravitational acceleration, 1 the mean free molecular path, and square root of C the root mean square velocity, as follows; D sub o/D sub 32 = 1.2 (WeRe) to the 0.4 (G1/square root of c) to the 0.15 for values of WeRe 1 million and an airstream pressure range of 0.10 to 2.10 MPa.

Improving the distinguishable cluster results: spin-component scaling

NASA Astrophysics Data System (ADS)

Kats, Daniel

2018-06-01

The spin-component scaling is employed in the energy evaluation to improve the distinguishable cluster approach. SCS-DCSD reaction energies reproduce reference values with a root-mean-squared deviation well below 1 kcal/mol, the interaction energies are three to five times more accurate than DCSD, and molecular systems with a large amount of static electron correlation are still described reasonably well. SCS-DCSD represents a pragmatic approach to achieve chemical accuracy with a simple method without triples, which can also be applied to multi-configurational molecular systems.

Bio-inspired optimization algorithms for optical parameter extraction of dielectric materials: A comparative study

NASA Astrophysics Data System (ADS)

Ghulam Saber, Md; Arif Shahriar, Kh; Ahmed, Ashik; Hasan Sagor, Rakibul

2016-10-01

Particle swarm optimization (PSO) and invasive weed optimization (IWO) algorithms are used for extracting the modeling parameters of materials useful for optics and photonics research community. These two bio-inspired algorithms are used here for the first time in this particular field to the best of our knowledge. The algorithms are used for modeling graphene oxide and the performances of the two are compared. Two objective functions are used for different boundary values. Root mean square (RMS) deviation is determined and compared.

Structural Model for the Interaction of a Designed Ankyrin Repeat Protein with the Human Epidermal Growth Factor Receptor 2

PubMed Central

Epa, V. Chandana; Dolezal, Olan; Doughty, Larissa; Xiao, Xiaowen; Jost, Christian; Plückthun, Andreas; Adams, Timothy E.

2013-01-01

Designed Ankyrin Repeat Proteins are a class of novel binding proteins that can be selected and evolved to bind to targets with high affinity and specificity. We are interested in the DARPin H10-2-G3, which has been evolved to bind with very high affinity to the human epidermal growth factor receptor 2 (HER2). HER2 is found to be over-expressed in 30% of breast cancers, and is the target for the FDA-approved therapeutic monoclonal antibodies trastuzumab and pertuzumab and small molecule tyrosine kinase inhibitors. Here, we use computational macromolecular docking, coupled with several interface metrics such as shape complementarity, interaction energy, and electrostatic complementarity, to model the structure of the complex between the DARPin H10-2-G3 and HER2. We analyzed the interface between the two proteins and then validated the structural model by showing that selected HER2 point mutations at the putative interface with H10-2-G3 reduce the affinity of binding up to 100-fold without affecting the binding of trastuzumab. Comparisons made with a subsequently solved X-ray crystal structure of the complex yielded a backbone atom root mean square deviation of 0.84–1.14 Ångstroms. The study presented here demonstrates the capability of the computational techniques of structural bioinformatics in generating useful structural models of protein-protein interactions. PMID:23527120

A hidden markov model derived structural alphabet for proteins.

PubMed

Camproux, A C; Gautier, R; Tufféry, P

2004-06-04

Understanding and predicting protein structures depends on the complexity and the accuracy of the models used to represent them. We have set up a hidden Markov model that discretizes protein backbone conformation as series of overlapping fragments (states) of four residues length. This approach learns simultaneously the geometry of the states and their connections. We obtain, using a statistical criterion, an optimal systematic decomposition of the conformational variability of the protein peptidic chain in 27 states with strong connection logic. This result is stable over different protein sets. Our model fits well the previous knowledge related to protein architecture organisation and seems able to grab some subtle details of protein organisation, such as helix sub-level organisation schemes. Taking into account the dependence between the states results in a description of local protein structure of low complexity. On an average, the model makes use of only 8.3 states among 27 to describe each position of a protein structure. Although we use short fragments, the learning process on entire protein conformations captures the logic of the assembly on a larger scale. Using such a model, the structure of proteins can be reconstructed with an average accuracy close to 1.1A root-mean-square deviation and for a complexity of only 3. Finally, we also observe that sequence specificity increases with the number of states of the structural alphabet. Such models can constitute a very relevant approach to the analysis of protein architecture in particular for protein structure prediction.

Relationship between the species-representative phenotype and intraspecific variation in Ranunculaceae floral organ and Asteraceae flower numbers.

PubMed

Kitazawa, Miho S; Fujimoto, Koichi

2016-04-01

Phenotypic variation in floral morphologies contributes to speciation by testing various morphologies that might have higher adaptivity, leading eventually to phylogenetic diversity. Species diversity has been recognized, however, by modal morphologies where the variation is averaged out, so little is known about the relationship between the variation and the diversity. We analysed quantitatively the intraspecific variation of the organ numbers within flowers of Ranunculaceae, a family which branched near the monocot-eudicot separation, and the numbers of flowers within the capitula of Asteraceae, one of the most diverse families of eudicots. We used four elementary statistical quantities: mean, standard deviation (s.d.), degree of symmetry (skewness) and steepness (kurtosis). While these four quantities vary among populations, we found a common relationship between s.d. and the mean number of petals and sepals in Ranunculaceae and number of flowers per capitulum in Asteraceae. The s.d. is equal to the square root of the difference between the mean and specific number, showing robustness: for example, 3 in Ficaria sepals, 5 in Ranunculus petals and Anemone tepals, and 13 in Farfugium ray florets. This square-root relationship was not applicable to Eranthis petals which show little correlation between the s.d. and mean, and the stamens and carpels of Ranunculaceae whose s.d. is proportional to the mean. The specific values found in the square-root relationship provide a novel way to find the species-representative phenotype among varied morphologies. The representative phenotype is, in most cases, unique to the species or genus level, despite intraspecific differences of average phenotype among populations. The type of variation shown by the statistical quantities indicates not only the robustness of the morphologies but also how flowering plants changed during evolution among representative phenotypes that eventually led to phylogenetic diversification. © The Author 2016. Published by Oxford University Press on behalf of the Annals of Botany Company. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Relationship between the species-representative phenotype and intraspecific variation in Ranunculaceae floral organ and Asteraceae flower numbers

PubMed Central

Kitazawa, Miho S.; Fujimoto, Koichi

2016-01-01

Background and Aims Phenotypic variation in floral morphologies contributes to speciation by testing various morphologies that might have higher adaptivity, leading eventually to phylogenetic diversity. Species diversity has been recognized, however, by modal morphologies where the variation is averaged out, so little is known about the relationship between the variation and the diversity. Methods We analysed quantitatively the intraspecific variation of the organ numbers within flowers of Ranunculaceae, a family which branched near the monocot–eudicot separation, and the numbers of flowers within the capitula of Asteraceae, one of the most diverse families of eudicots. We used four elementary statistical quantities: mean, standard deviation (s.d.), degree of symmetry (skewness) and steepness (kurtosis). Key Results While these four quantities vary among populations, we found a common relationship between s.d. and the mean number of petals and sepals in Ranunculaceae and number of flowers per capitulum in Asteraceae. The s.d. is equal to the square root of the difference between the mean and specific number, showing robustness: for example, 3 in Ficaria sepals, 5 in Ranunculus petals and Anemone tepals, and 13 in Farfugium ray florets. This square-root relationship was not applicable to Eranthis petals which show little correlation between the s.d. and mean, and the stamens and carpels of Ranunculaceae whose s.d. is proportional to the mean. The specific values found in the square-root relationship provide a novel way to find the species-representative phenotype among varied morphologies. Conclusions The representative phenotype is, in most cases, unique to the species or genus level, despite intraspecific differences of average phenotype among populations. The type of variation shown by the statistical quantities indicates not only the robustness of the morphologies but also how flowering plants changed during evolution among representative phenotypes that eventually led to phylogenetic diversification. PMID:27052344

The Influence of Dimensionality on Estimation in the Partial Credit Model.

ERIC Educational Resources Information Center

De Ayala, R. J.

1995-01-01

The effect of multidimensionality on partial credit model parameter estimation was studied with noncompensatory and compensatory data. Analysis results, consisting of root mean square error bias, Pearson product-moment corrections, standardized root mean squared differences, standardized differences between means, and descriptive statistics…

Comprehensive Assessment of Coronary Artery Disease by Using First-Pass Analysis Dynamic CT Perfusion: Validation in a Swine Model.

PubMed

Hubbard, Logan; Lipinski, Jerry; Ziemer, Benjamin; Malkasian, Shant; Sadeghi, Bahman; Javan, Hanna; Groves, Elliott M; Dertli, Brian; Molloi, Sabee

2018-01-01

Purpose To retrospectively validate a first-pass analysis (FPA) technique that combines computed tomographic (CT) angiography and dynamic CT perfusion measurement into one low-dose examination. Materials and Methods The study was approved by the animal care committee. The FPA technique was retrospectively validated in six swine (mean weight, 37.3 kg ± 7.5 [standard deviation]) between April 2015 and October 2016. Four to five intermediate-severity stenoses were generated in the left anterior descending artery (LAD), and 20 contrast material-enhanced volume scans were acquired per stenosis. All volume scans were used for maximum slope model (MSM) perfusion measurement, but only two volume scans were used for FPA perfusion measurement. Perfusion measurements in the LAD, left circumflex artery (LCx), right coronary artery, and all three coronary arteries combined were compared with microsphere perfusion measurements by using regression, root-mean-square error, root-mean-square deviation, Lin concordance correlation, and diagnostic outcomes analysis. The CT dose index and size-specific dose estimate per two-volume FPA perfusion measurement were also determined. Results FPA and MSM perfusion measurements (P FPA and P MSM ) in all three coronary arteries combined were related to reference standard microsphere perfusion measurements (P MICRO ), as follows: P FPA_COMBINED = 1.02 P MICRO_COMBINED + 0.11 (r = 0.96) and P MSM_COMBINED = 0.28 P MICRO_COMBINED + 0.23 (r = 0.89). The CT dose index and size-specific dose estimate per two-volume FPA perfusion measurement were 10.8 and 17.8 mGy, respectively. Conclusion The FPA technique was retrospectively validated in a swine model and has the potential to be used for accurate, low-dose vessel-specific morphologic and physiologic assessment of coronary artery disease. © RSNA, 2017.

Molecular Dynamic Simulation of Space and Earth-Grown Crystal Structures of Thermostable T1 Lipase Geobacillus zalihae Revealed a Better Structure.

PubMed

Ishak, Siti Nor Hasmah; Aris, Sayangku Nor Ariati Mohamad; Halim, Khairul Bariyyah Abd; Ali, Mohd Shukuri Mohamad; Leow, Thean Chor; Kamarudin, Nor Hafizah Ahmad; Masomian, Malihe; Rahman, Raja Noor Zaliha Raja Abd

2017-09-25

Less sedimentation and convection in a microgravity environment has become a well-suited condition for growing high quality protein crystals. Thermostable T1 lipase derived from bacterium Geobacillus zalihae has been crystallized using the counter diffusion method under space and earth conditions. Preliminary study using YASARA molecular modeling structure program for both structures showed differences in number of hydrogen bond, ionic interaction, and conformation. The space-grown crystal structure contains more hydrogen bonds as compared with the earth-grown crystal structure. A molecular dynamics simulation study was used to provide insight on the fluctuations and conformational changes of both T1 lipase structures. The analysis of root mean square deviation (RMSD), radius of gyration, and root mean square fluctuation (RMSF) showed that space-grown structure is more stable than the earth-grown structure. Space-structure also showed more hydrogen bonds and ion interactions compared to the earth-grown structure. Further analysis also revealed that the space-grown structure has long-lived interactions, hence it is considered as the more stable structure. This study provides the conformational dynamics of T1 lipase crystal structure grown in space and earth condition.

Molecular Dynamics Simulation of Rap1 Myb-type domain in Saccharomyces cerevisiae

PubMed Central

Mukherjee, Koel; Pandey, Dev Mani; Vidyarthi, Ambarish Saran

2012-01-01

Telomere is a nucleoprotein complex that plays important role in stability and their maintenance and consists of random repeats of species specific motifs. In budding Saccharomyces cerevisiae, Repressor Activator Protein 1 (Rap1) is a sequence specific protein that involved in transcriptional regulation. Rap1 consist of three active domains like N-terminal BRCT-domain, DNA-binding domain and C-terminal RCT-domain. In this study the unknown 3D structure of Myb-type domain (having 61 residues) within DNAbinding domain was modeled by Modeller7, and verified using different online bioinformatics tools (ProCheck, WhatIf, Verify3D). Dynamics of Myb-type domain of Rap1was carried out through simulation studies using GROMACS software. Time dependent interactions among the molecules were analyzed by Root Mean Square Deviation (RMSD), Radius of Gyration (Rg) and Root Mean Square Fluctuation (RMSF) plots. Motional properties in reduced dimension were also performed by Principal Component Analysis (PCA). Result indicated that Rap1 interacts with DNA major groove through its Helix Turn Helix motifs. Helix 3 was rigid, less amount of fluctuation was found as it interacts with DNA major groove. Helix2 and N-terminal having considerable fluctuation in the time scale. PMID:23144544

Molecular Dynamics Simulation of Rap1 Myb-type domain in Saccharomyces cerevisiae.

PubMed

Mukherjee, Koel; Pandey, Dev Mani; Vidyarthi, Ambarish Saran

2012-01-01

Telomere is a nucleoprotein complex that plays important role in stability and their maintenance and consists of random repeats of species specific motifs. In budding Saccharomyces cerevisiae, Repressor Activator Protein 1 (Rap1) is a sequence specific protein that involved in transcriptional regulation. Rap1 consist of three active domains like N-terminal BRCT-domain, DNA-binding domain and C-terminal RCT-domain. In this study the unknown 3D structure of Myb-type domain (having 61 residues) within DNAbinding domain was modeled by Modeller7, and verified using different online bioinformatics tools (ProCheck, WhatIf, Verify3D). Dynamics of Myb-type domain of Rap1was carried out through simulation studies using GROMACS software. Time dependent interactions among the molecules were analyzed by Root Mean Square Deviation (RMSD), Radius of Gyration (Rg) and Root Mean Square Fluctuation (RMSF) plots. Motional properties in reduced dimension were also performed by Principal Component Analysis (PCA). Result indicated that Rap1 interacts with DNA major groove through its Helix Turn Helix motifs. Helix 3 was rigid, less amount of fluctuation was found as it interacts with DNA major groove. Helix2 and N-terminal having considerable fluctuation in the time scale.

Estimating accuracy of land-cover composition from two-stage cluster sampling

USGS Publications Warehouse

Stehman, S.V.; Wickham, J.D.; Fattorini, L.; Wade, T.D.; Baffetta, F.; Smith, J.H.

2009-01-01

Land-cover maps are often used to compute land-cover composition (i.e., the proportion or percent of area covered by each class), for each unit in a spatial partition of the region mapped. We derive design-based estimators of mean deviation (MD), mean absolute deviation (MAD), root mean square error (RMSE), and correlation (CORR) to quantify accuracy of land-cover composition for a general two-stage cluster sampling design, and for the special case of simple random sampling without replacement (SRSWOR) at each stage. The bias of the estimators for the two-stage SRSWOR design is evaluated via a simulation study. The estimators of RMSE and CORR have small bias except when sample size is small and the land-cover class is rare. The estimator of MAD is biased for both rare and common land-cover classes except when sample size is large. A general recommendation is that rare land-cover classes require large sample sizes to ensure that the accuracy estimators have small bias. ?? 2009 Elsevier Inc.

Accuracy of intraoral data acquisition in comparison to the conventional impression.

PubMed

Luthardt, R G; Loos, R; Quaas, S

2005-10-01

The achievable accuracy is a decisive parameter for the comparison of direct intraoral digitization with the conventional impression. The objective of the study was therefore to compare the accuracy of the reproduction of a model situation by intraoral digitization vs. the conventional procedure consisting of impression taking, model production, and extraoral digitization. Proceeding from a die model with a prepared tooth 16, the reference data set of the teeth 15, 16 and 17 was produced with an established procedure by means ofextraoral digitization. For the simulated intraoral data acquisition of the master model (Cerec 3D camera, Sirona, Bensheim), the camera was fastened on a stand for the measurement and the teeth digitized seven times each in defined views (occlusal, and in each case inclined by 20 degrees, from the mesio-proximal, disto-proximal, vestibular and oral aspect). Matching was automated (comparative data sets B1-B5). A clinically perfect one-step putty-and-wash impression was taken from the starting model. The model produced under defined conditions was digitized extraorally five times (digi-SCAN, comparative data sets C1-C5). The data sets B1-B5 and C1-C5 were assigned to the reference data set by means of best-fit matching and the root of the mean quadratic deviation (RMS; root mean square) calculated. The deviations were visualized, and mean positive, negative and absolute deviations calculated. The mean RMS was 27.9 microm (B1-B5) or 18.8 microm (C1-C5). The mean deviations for the prepared tooth were 18 microm/-17 microm (B1-B5) and 9 microm /-9 microm (C1-C5). For tooth 15, the mean deviations were 22 microm/-19 microm (B1-B5) and 15 microm/-16 microm (C1-C5). The intraoral method showed good results with deviations from the CAD starting model of approx. 17 microm, related to the prepared tooth 16. On the whole, in this in-vitro study, extraoral digitization with impression taking and model production showed higher accuracy than intraoral digitization. Since the inaccuracies in the conventional impression under real clinical conditions may be higher than the values determined above, a comparison under clinical conditions should be performed subsequently.

Nonlinear filtering properties of detrended fluctuation analysis

NASA Astrophysics Data System (ADS)

Kiyono, Ken; Tsujimoto, Yutaka

2016-11-01

Detrended fluctuation analysis (DFA) has been widely used for quantifying long-range correlation and fractal scaling behavior. In DFA, to avoid spurious detection of scaling behavior caused by a nonstationary trend embedded in the analyzed time series, a detrending procedure using piecewise least-squares fitting has been applied. However, it has been pointed out that the nonlinear filtering properties involved with detrending may induce instabilities in the scaling exponent estimation. To understand this issue, we investigate the adverse effects of the DFA detrending procedure on the statistical estimation. We show that the detrending procedure using piecewise least-squares fitting results in the nonuniformly weighted estimation of the root-mean-square deviation and that this property could induce an increase in the estimation error. In addition, for comparison purposes, we investigate the performance of a centered detrending moving average analysis with a linear detrending filter and sliding window DFA and show that these methods have better performance than the standard DFA.

Performance metrics for the assessment of satellite data products: an ocean color case study

PubMed Central

Seegers, Bridget N.; Stumpf, Richard P.; Schaeffer, Blake A.; Loftin, Keith A.; Werdell, P. Jeremy

2018-01-01

Performance assessment of ocean color satellite data has generally relied on statistical metrics chosen for their common usage and the rationale for selecting certain metrics is infrequently explained. Commonly reported statistics based on mean squared errors, such as the coefficient of determination (r2), root mean square error, and regression slopes, are most appropriate for Gaussian distributions without outliers and, therefore, are often not ideal for ocean color algorithm performance assessment, which is often limited by sample availability. In contrast, metrics based on simple deviations, such as bias and mean absolute error, as well as pair-wise comparisons, often provide more robust and straightforward quantities for evaluating ocean color algorithms with non-Gaussian distributions and outliers. This study uses a SeaWiFS chlorophyll-a validation data set to demonstrate a framework for satellite data product assessment and recommends a multi-metric and user-dependent approach that can be applied within science, modeling, and resource management communities. PMID:29609296

A 45-ns molecular dynamics simulation of hemoglobin in water by vectorizing and parallelizing COSMOS90 on the earth simulator: dynamics of tertiary and quaternary structures.

PubMed

Saito, Minoru; Okazaki, Isao

2007-04-30

Molecular dynamics (MD) simulations of human adult hemoglobin (HbA) were carried out for 45 ns in water with all degrees of freedom including bond stretching and without any artificial constraints. To perform such large-scale simulations, one of the authors (M.S.) accelerated his own software COSMOS90 on the Earth Simulator by vectorization and parallelization. The dynamical features of HbA were investigated by evaluating root-mean-square deviations from the initial X-ray structure (an oxy T-state hemoglobin with PDB code: 1GZX) and root-mean-square fluctuations around the average structure from the simulation trajectories. The four subunits (alpha(1), alpha(2), beta(1), and beta(2)) of HbA maintained structures close to their respective X-ray structures during the simulations even though no constraints were applied to HbA in the simulations. Dimers alpha(1)beta(1) and alpha(2)beta(2) also maintained structures close to their respective X-ray structures while they moved relative to each other like two stacks of dumbbells. The distance between the two dimers (alpha(1)beta(1) and alpha(2)beta(2)) increased by 2 A (7.4%) in the initial 15 ns and stably fluctuated at the distance with the standard deviation 0.2 A. The relative orientation of the two dimers fluctuated between the initial X-ray angle -100 degrees and about -105 degrees with intervals of a few tens of nanoseconds.

GPU-Q-J, a fast method for calculating root mean square deviation (RMSD) after optimal superposition

PubMed Central

2011-01-01

Background Calculation of the root mean square deviation (RMSD) between the atomic coordinates of two optimally superposed structures is a basic component of structural comparison techniques. We describe a quaternion based method, GPU-Q-J, that is stable with single precision calculations and suitable for graphics processor units (GPUs). The application was implemented on an ATI 4770 graphics card in C/C++ and Brook+ in Linux where it was 260 to 760 times faster than existing unoptimized CPU methods. Source code is available from the Compbio website http://software.compbio.washington.edu/misc/downloads/st_gpu_fit/ or from the author LHH. Findings The Nutritious Rice for the World Project (NRW) on World Community Grid predicted de novo, the structures of over 62,000 small proteins and protein domains returning a total of 10 billion candidate structures. Clustering ensembles of structures on this scale requires calculation of large similarity matrices consisting of RMSDs between each pair of structures in the set. As a real-world test, we calculated the matrices for 6 different ensembles from NRW. The GPU method was 260 times faster that the fastest existing CPU based method and over 500 times faster than the method that had been previously used. Conclusions GPU-Q-J is a significant advance over previous CPU methods. It relieves a major bottleneck in the clustering of large numbers of structures for NRW. It also has applications in structure comparison methods that involve multiple superposition and RMSD determination steps, particularly when such methods are applied on a proteome and genome wide scale. PMID:21453553

Structural Refinement of Membrane Proteins by Restrained Molecular Dynamics and Solvent Accessibility Data

PubMed Central

Sompornpisut, Pornthep; Roux, Benoît; Perozo, Eduardo

2008-01-01

We present an approach for incorporating solvent accessibility data from electron paramagnetic resonance experiments in the structural refinement of membrane proteins through restrained molecular dynamics simulations. The restraints have been parameterized from oxygen (ΠO2) and nickel-ethylenediaminediacetic acid (ΠNiEdda) collision frequencies, as indicators of lipid or aqueous exposed spin-label sites. These are enforced through interactions between a pseudoatom representation of the covalently attached Nitroxide spin-label and virtual “solvent” particles corresponding to O2 and NiEdda in the surrounding environment. Interactions were computed using an empirical potential function, where the parameters have been optimized to account for the different accessibilities of the spin-label pseudoatoms to the surrounding environment. This approach, “pseudoatom-driven solvent accessibility refinement”, was validated by refolding distorted conformations of the Streptomyces lividans potassium channel (KcsA), corresponding to a range of 2–30 Å root mean-square deviations away from the native structure. Molecular dynamics simulations based on up to 58 electron paramagnetic resonance restraints derived from spin-label mutants were able to converge toward the native structure within 1–3 Å root mean-square deviations with minimal computational cost. The use of energy-based ranking and structure similarity clustering as selection criteria helped in the convergence and identification of correctly folded structures from a large number of simulations. This approach can be applied to a variety of integral membrane protein systems, regardless of oligomeric state, and should be particularly useful in calculating conformational changes from a known reference crystal structure. PMID:18676641

Structural basis for new pattern of conserved amino acid residues related to chitin-binding in the antifungal peptide from the coconut rhinoceros beetle Oryctes rhinoceros.

PubMed

Hemmi, Hikaru; Ishibashi, Jun; Tomie, Tetsuya; Yamakawa, Minoru

2003-06-20

Scarabaecin isolated from hemolymph of the coconut rhinoceros beetle Oryctes rhinoceros is a 36-residue polypeptide that has antifungal activity. The solution structure of scarabaecin has been determined from twodimensional 1H NMR spectroscopic data and hybrid distance geometry-simulated annealing protocol calculation. Based on 492 interproton and 10 hydrogen-bonding distance restraints and 36 dihedral angle restraints, we obtained 20 structures. The average backbone root-mean-square deviation for residues 4-35 is 0.728 +/- 0.217 A from the mean structure. The solution structure consists of a two-stranded antiparallel beta-sheet connected by a type-I beta-turn after a short helical turn. All secondary structures and a conserved disulfide bond are located in the C-terminal half of the peptide, residues 18-36. Overall folding is stabilized by a combination of a disulfide bond, seven hydrogen bonds, and numerous hydrophobic interactions. The structural motif of the C-terminal half shares a significant tertiary structural similarity with chitin-binding domains of plant and invertebrate chitin-binding proteins, even though scarabaecin has no overall sequence similarity to other peptide/polypeptides including chitin-binding proteins. The length of its primary structure, the number of disulfide bonds, and the pattern of conserved functional residues binding to chitin in scarabaecin differ from those of chitin-binding proteins in other invertebrates and plants, suggesting that scarabaecin does not share a common ancestor with them. These results are thought to provide further strong experimental evidence to the hypothesis that chitin-binding proteins of invertebrates and plants are correlated by a convergent evolution process.

Neural network versus classical time series forecasting models

NASA Astrophysics Data System (ADS)

Nor, Maria Elena; Safuan, Hamizah Mohd; Shab, Noorzehan Fazahiyah Md; Asrul, Mohd; Abdullah, Affendi; Mohamad, Nurul Asmaa Izzati; Lee, Muhammad Hisyam

2017-05-01

Artificial neural network (ANN) has advantage in time series forecasting as it has potential to solve complex forecasting problems. This is because ANN is data driven approach which able to be trained to map past values of a time series. In this study the forecast performance between neural network and classical time series forecasting method namely seasonal autoregressive integrated moving average models was being compared by utilizing gold price data. Moreover, the effect of different data preprocessing on the forecast performance of neural network being examined. The forecast accuracy was evaluated using mean absolute deviation, root mean square error and mean absolute percentage error. It was found that ANN produced the most accurate forecast when Box-Cox transformation was used as data preprocessing.

Tantalum films with well-controlled roughness grown by oblique incidence deposition

NASA Astrophysics Data System (ADS)

Rechendorff, K.; Hovgaard, M. B.; Chevallier, J.; Foss, M.; Besenbacher, F.

2005-08-01

We have investigated how tantalum films with well-controlled surface roughness can be grown by e-gun evaporation with oblique angle of incidence between the evaporation flux and the surface normal. Due to a more pronounced shadowing effect the root-mean-square roughness increases from about 2 to 33 nm as grazing incidence is approached. The exponent, characterizing the scaling of the root-mean-square roughness with length scale (α), varies from 0.75 to 0.93, and a clear correlation is found between the angle of incidence and root-mean-square roughness.

Determination of total phenolic compounds in compost by infrared spectroscopy.

PubMed

Cascant, M M; Sisouane, M; Tahiri, S; Krati, M El; Cervera, M L; Garrigues, S; de la Guardia, M

2016-06-01

Middle and near infrared (MIR and NIR) were applied to determine the total phenolic compounds (TPC) content in compost samples based on models built by using partial least squares (PLS) regression. The multiplicative scatter correction, standard normal variate and first derivative were employed as spectra pretreatment, and the number of latent variable were optimized by leave-one-out cross-validation. The performance of PLS-ATR-MIR and PLS-DR-NIR models was evaluated according to root mean square error of cross validation and prediction (RMSECV and RMSEP), the coefficient of determination for prediction (Rpred(2)) and residual predictive deviation (RPD) being obtained for this latter values of 5.83 and 8.26 for MIR and NIR, respectively. Copyright © 2016 Elsevier B.V. All rights reserved.

Effects of a Passive Online Software Application on Heart Rate Variability and Autonomic Nervous System Balance.

PubMed

Rubik, Beverly

2017-01-01

This study investigated whether short-term exposure to a passive online software application of purported subtle energy technology would affect heart rate variability (HRV) and associated autonomic nervous system measures. This was a randomized, double-blinded, sham-controlled clinical trial (RCT). The study took place in a nonprofit laboratory in Emeryville, California. Twenty healthy, nonsmoking subjects (16 females), aged 40-75 years, participated. Quantum Code Technology ™ (QCT), a purported subtle energy technology, was delivered through a passive software application (Heart+ App) on a smartphone placed <1 m from subjects who were seated and reading a catalog. HRV was measured for 5 min in triplicate for each condition via finger plethysmography using a Food and Drug Administration medically approved HRV measurement device. Measurements were made at baseline and 35 min following exposure to the software applications. The following parameters were calculated and analyzed: heart rate, total power, standard deviation node-to-node, root mean square sequential difference, low frequency to high frequency ratio (LF/HF), low frequency (LF), and high frequency (HF). Paired samples t-tests showed that for the Heart+ App, mean LF/HF decreased (p = 9.5 × 10 -4 ), while mean LF decreased in a trend (p = 0.06), indicating reduced sympathetic dominance. Root mean square sequential difference increased for the Heart+ App, showing a possible trend (p = 0.09). Post-pre differences in LF/HF for sham compared with the Heart+ App were also significant (p < 0.008) by independent t-test, indicating clinical relevance. Significant beneficial changes in mean LF/HF, along with possible trends in mean LF and root mean square sequential difference, were observed in subjects following 35 min exposure to the Heart+ App that was working in the background on an active smartphone untouched by the subjects. This may be the first RCT to show that specific frequencies of a purported non-Hertzian type of subtle energy conveyed by software applications broadcast from personal electronic devices can be bioactive and beneficially impact autonomic nervous system balance.

Enhancing Students' Understanding of Square Roots

ERIC Educational Resources Information Center

Wiesman, Jeff L.

2015-01-01

Students enrolled in a middle school prealgebra or algebra course often struggle to conceptualize and understand the meaning of radical notation when it is introduced. For example, although it is important for students to approximate the decimal value of a number such as [square root of] 30 and estimate the value of a square root in the form of…

Theoretical Study of Free Energy in Docking Stability of Azurin(II)-Cytochrome c551(II) Complex System

NASA Astrophysics Data System (ADS)

Yamamoto, Tetsunori; Nishikawa, Keigo; Sugiyama, Ayumu; Purqon, Acep; Mizukami, Taku; Shimahara, Hideto; Nagao, Hidemi; Nishikawa, Kiyoshi

2008-02-01

The docking structure of the Azurin-Cytochrome C551 is presented. We investigate a complex system of Azurin(II)-Cytochrome C551(II) by using molecular dynamics simulation. We estimate some physical properties, such as root-mean-square deviation (RMSD), binding energy between Azurin and Cytochrome C551, distance between Azurin(II) and Cytochrome C551(II) through center of mass and each active site. We also discuss docking stability in relation to the configuration by free energy between Azurin(II)-Cytochrome C551(II) and Azurin(I)-Cytochrome C551(III).

Analysis of tractable distortion metrics for EEG compression applications.

PubMed

Bazán-Prieto, Carlos; Blanco-Velasco, Manuel; Cárdenas-Barrera, Julián; Cruz-Roldán, Fernando

2012-07-01

Coding distortion in lossy electroencephalographic (EEG) signal compression methods is evaluated through tractable objective criteria. The percentage root-mean-square difference, which is a global and relative indicator of the quality held by reconstructed waveforms, is the most widely used criterion. However, this parameter does not ensure compliance with clinical standard guidelines that specify limits to allowable noise in EEG recordings. As a result, expert clinicians may have difficulties interpreting the resulting distortion of the EEG for a given value of this parameter. Conversely, the root-mean-square error is an alternative criterion that quantifies distortion in understandable units. In this paper, we demonstrate that the root-mean-square error is better suited to control and to assess the distortion introduced by compression methods. The experiments conducted in this paper show that the use of the root-mean-square error as target parameter in EEG compression allows both clinicians and scientists to infer whether coding error is clinically acceptable or not at no cost for the compression ratio.

Water quality management using statistical analysis and time-series prediction model

NASA Astrophysics Data System (ADS)

Parmar, Kulwinder Singh; Bhardwaj, Rashmi

2014-12-01

This paper deals with water quality management using statistical analysis and time-series prediction model. The monthly variation of water quality standards has been used to compare statistical mean, median, mode, standard deviation, kurtosis, skewness, coefficient of variation at Yamuna River. Model validated using R-squared, root mean square error, mean absolute percentage error, maximum absolute percentage error, mean absolute error, maximum absolute error, normalized Bayesian information criterion, Ljung-Box analysis, predicted value and confidence limits. Using auto regressive integrated moving average model, future water quality parameters values have been estimated. It is observed that predictive model is useful at 95 % confidence limits and curve is platykurtic for potential of hydrogen (pH), free ammonia, total Kjeldahl nitrogen, dissolved oxygen, water temperature (WT); leptokurtic for chemical oxygen demand, biochemical oxygen demand. Also, it is observed that predicted series is close to the original series which provides a perfect fit. All parameters except pH and WT cross the prescribed limits of the World Health Organization /United States Environmental Protection Agency, and thus water is not fit for drinking, agriculture and industrial use.

Simplified method for the calculation of irregular waves in the coastal zone

NASA Astrophysics Data System (ADS)

Leont'ev, I. O.

2011-04-01

A method applicable for the estimation of the wave parameters along a set bottom profile is suggested. It takes into account the principal processes having an influence on the waves in the coastal zone: the transformation, refraction, bottom friction, and breaking. The ability to use a constant mean value of the friction coefficient under conditions of sandy shores is implied. The wave breaking is interpreted from the viewpoint of the concept of the limiting wave height at a given depth. The mean and root-mean-square wave heights are determined by the height distribution function, which transforms under the effect of the breaking. The verification of the method on the basis of the natural data shows that the calculation results reproduce the observed variations of the wave heights in a wide range of conditions, including profiles with underwater bars. The deviations from the calculated values mostly do not exceed 25%, and the mean square error is 11%. The method does not require a preliminary setting and can be implemented in the form of a relatively simple calculator accessible even for an inexperienced user.

Structural Variation of Alpha-synuclein with Temperature by a Coarse-grained Approach with Knowledge-based Interactions (Postprint)

DTIC Science & Technology

2015-07-01

the radius of gyration in detail as a function FIG. 5. Variation of the root mean square (RMS) displacement of the center of mass of the protein with...depends on the temperature. The global motion can be examined by analyzing the variation of the root mean square displacement (RMS) of the center of...and global physical quantities during the course of simula- tion, including the energy of each residue, its mobility, mean square displacement of the

Estimating River Surface Elevation From ArcticDEM

NASA Astrophysics Data System (ADS)

Dai, Chunli; Durand, Michael; Howat, Ian M.; Altenau, Elizabeth H.; Pavelsky, Tamlin M.

2018-04-01

ArcticDEM is a collection of 2-m resolution, repeat digital surface models created from stereoscopic satellite imagery. To demonstrate the potential of ArcticDEM for measuring river stages and discharges, we estimate river surface heights along a reach of Tanana River near Fairbanks, Alaska, by the precise detection of river shorelines and mapping of shorelines to land surface elevation. The river height profiles over a 15-km reach agree with in situ measurements to a standard deviation less than 30 cm. The time series of ArcticDEM-derived river heights agree with the U.S. Geological Survey gage measurements with a standard deviation of 32 cm. Using the rating curve for that gage, we obtain discharges with a validation accuracy (root-mean-square error) of 234 m3/s (23% of the mean discharge). Our results demonstrate that ArcticDEM can accurately measure spatial and temporal variations of river surfaces, providing a new and powerful data set for hydrologic analysis.

The role of plastic β-hairpin and weak hydrophobic core in the stability and unfolding of a full sequence design protein

NASA Astrophysics Data System (ADS)

Lei, Hongxing; Duan, Yong

2004-12-01

In this study, the thermal stability of a designed α/β protein FSD (full sequence design) was studied by explicit solvent simulations at three moderate temperatures, 273 K, 300 K, and 330 K. The average properties of the ten trajectories at each temperature were analyzed. The thermal unfolding, as judged by backbone root-mean-square deviation and percentage of native contacts, was displayed with increased sampling outside of the native basin as the temperature was raised. The positional fluctuation of the hairpin residues was significantly higher than that of the helix residues at all three temperatures. The hairpin segment displayed certain plasticity even at 273 K. Apart from the terminal residues, the highest fluctuation was shown in the turn residues 7-9. Secondary structure analysis manifested the structural heterogeneity of the hairpin segment. It was also revealed by the simulation that the hydrophobic core was vulnerable to thermal denaturation. Consistent with the experiment, the I7Y mutation in the double mutant FSD-EY (FSD with mutations Q1E and I7Y) dramatically increased the protein stability in the simulation, suggesting that the plasticity of the hairpin can be partially compensated by a stronger hydrophobic core. As for the unfolding pathway, the breathing of the hydrophobic core and the separation of the two secondary structure elements (α helix and β hairpin) was the initiation step of the unfolding. The loss of global contacts from the separation further destabilized the hairpin structure and also led to the unwinding of the helix.

The role of plastic beta-hairpin and weak hydrophobic core in the stability and unfolding of a full sequence design protein.

PubMed

Lei, Hongxing; Duan, Yong

2004-12-15

In this study, the thermal stability of a designed alpha/beta protein FSD (full sequence design) was studied by explicit solvent simulations at three moderate temperatures, 273 K, 300 K, and 330 K. The average properties of the ten trajectories at each temperature were analyzed. The thermal unfolding, as judged by backbone root-mean-square deviation and percentage of native contacts, was displayed with increased sampling outside of the native basin as the temperature was raised. The positional fluctuation of the hairpin residues was significantly higher than that of the helix residues at all three temperatures. The hairpin segment displayed certain plasticity even at 273 K. Apart from the terminal residues, the highest fluctuation was shown in the turn residues 7-9. Secondary structure analysis manifested the structural heterogeneity of the hairpin segment. It was also revealed by the simulation that the hydrophobic core was vulnerable to thermal denaturation. Consistent with the experiment, the I7Y mutation in the double mutant FSD-EY (FSD with mutations Q1E and I7Y) dramatically increased the protein stability in the simulation, suggesting that the plasticity of the hairpin can be partially compensated by a stronger hydrophobic core. As for the unfolding pathway, the breathing of the hydrophobic core and the separation of the two secondary structure elements (alpha helix and beta hairpin) was the initiation step of the unfolding. The loss of global contacts from the separation further destabilized the hairpin structure and also led to the unwinding of the helix. (c) 2004 American Institute of Physics

A normal mode-based geometric simulation approach for exploring biologically relevant conformational transitions in proteins.

PubMed

Ahmed, Aqeel; Rippmann, Friedrich; Barnickel, Gerhard; Gohlke, Holger

2011-07-25

A three-step approach for multiscale modeling of protein conformational changes is presented that incorporates information about preferred directions of protein motions into a geometric simulation algorithm. The first two steps are based on a rigid cluster normal-mode analysis (RCNMA). Low-frequency normal modes are used in the third step (NMSim) to extend the recently introduced idea of constrained geometric simulations of diffusive motions in proteins by biasing backbone motions of the protein, whereas side-chain motions are biased toward favorable rotamer states. The generated structures are iteratively corrected regarding steric clashes and stereochemical constraint violations. The approach allows performing three simulation types: unbiased exploration of conformational space; pathway generation by a targeted simulation; and radius of gyration-guided simulation. When applied to a data set of proteins with experimentally observed conformational changes, conformational variabilities are reproduced very well for 4 out of 5 proteins that show domain motions, with correlation coefficients r > 0.70 and as high as r = 0.92 in the case of adenylate kinase. In 7 out of 8 cases, NMSim simulations starting from unbound structures are able to sample conformations that are similar (root-mean-square deviation = 1.0-3.1 Å) to ligand bound conformations. An NMSim generated pathway of conformational change of adenylate kinase correctly describes the sequence of domain closing. The NMSim approach is a computationally efficient alternative to molecular dynamics simulations for conformational sampling of proteins. The generated conformations and pathways of conformational transitions can serve as input to docking approaches or as starting points for more sophisticated sampling techniques.

Experimental conformational energy maps of proteins and peptides.

PubMed

Balaji, Govardhan A; Nagendra, H G; Balaji, Vitukudi N; Rao, Shashidhar N

2017-06-01

We have presented an extensive analysis of the peptide backbone dihedral angles in the PDB structures and computed experimental Ramachandran plots for their distributions seen under a various constraints on X-ray resolution, representativeness at different sequence identity percentages, and hydrogen bonding distances. These experimental distributions have been converted into isoenergy contour plots using the approach employed previously by F. M. Pohl. This has led to the identification of energetically favored minima in the Ramachandran (ϕ, ψ) plots in which global minima are predominantly observed either in the right-handed α-helical or the polyproline II regions. Further, we have identified low energy pathways for transitions between various minima in the (ϕ,ψ) plots. We have compared and presented the experimental plots with published theoretical plots obtained from both molecular mechanics and quantum mechanical approaches. In addition, we have developed and employed a root mean square deviation (RMSD) metric for isoenergy contours in various ranges, as a measure (in kcal.mol -1 ) to compare any two plots and determine the extent of correlation and similarity between their isoenergy contours. In general, we observe a greater degree of compatibility with experimental plots for energy maps obtained from molecular mechanics methods compared to most quantum mechanical methods. The experimental energy plots we have investigated could be helpful in refining protein structures obtained from X-ray, NMR, and electron microscopy and in refining force field parameters to enable simulations of peptide and protein structures that have higher degree of consistency with experiments. Proteins 2017; 85:979-1001. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

In silico approaches and proportional odds model towards identifying selective ADAM17 inhibitors from anti-inflammatory natural molecules.

PubMed

Borah, Pallab Kumar; Chakraborty, Sourav; Jha, Anupam N; Rajkhowa, Sanchaita; Duary, Raj Kumar

2016-11-01

ADAM metallopeptidase domain 17 (ADAM17) is an attractive target for the development of new anti-inflammatory drugs. We aimed to identify selective inhibitors of ADAM17 against matrix metalloproteinase enzymes (MMP-1, MMP-2, MMP-3, MMP-7, MMP-8, MMP-9, MMP-13, and MMP-16) which have substantial structural similarity. Target proteins were docked with 29 anti-inflammatory natural molecule ligands and a known selective inhibitor IK682. The ligands were screened based on Lipinski rules, interaction with the ADAM17 active site cavity, and then ranked using the proportional odds model multinomial logistic regression. Silymarin was the most selective inhibitor of ADAM17 exhibiting H-bonding with Glu 406, Gly 349, Glu 398, Asn 447, Tyr 433, and Lys 432. Molecular dynamics simulations were carried out for 10ns. The root mean square deviation (RMSD), root mean squared fluctuations (RMSF), radius of gyration (Rg), solvent accessible surface area (SASA), and H-bonding indicated the induced metastability. A comparison of the principal component analysis revealed that the silymarin complex also explored lesser region compared to IK682 complex. A control study on ADAM17 protein (2OI0) is included. These observations present silymarin (widely present in plants such as milk thistle (Silybum maianum), wild artichokes (Cynara cardunculus), turmeric (Curcuma longa) roots, coriander (Coriandrum sativum) seeds, etc.) as a promising natural template for development of ADAM17 selective drugs. Copyright © 2016 Elsevier Inc. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Li; Gu, Chun; Xu, Lixin, E-mail: xulixin@ustc.edu.cn

The self-adapting algorithms are improved to optimize a beam configuration in the direct drive laser fusion system with the solid state lasers. A configuration of 32 laser beams is proposed for achieving a high uniformity illumination, with a root-mean-square deviation at 10{sup −4} level. In our optimization, the parameters such as beam number, beam arrangement, and beam intensity profile are taken into account. The illumination uniformity robustness versus the parameters such as intensity profile deviations, power imbalance, intensity profile noise, the pointing error, and the target position error is also discussed. In this study, the model is assumed a solid-spheremore » illumination, and refraction effects of incident light on the corona are not considered. Our results may have a potential application in the design of the direct-drive laser fusion of the Shen Guang-II Upgrading facility (SG-II-U, China).« less

Protein solubility modeling

NASA Technical Reports Server (NTRS)

Agena, S. M.; Pusey, M. L.; Bogle, I. D.

1999-01-01

A thermodynamic framework (UNIQUAC model with temperature dependent parameters) is applied to model the salt-induced protein crystallization equilibrium, i.e., protein solubility. The framework introduces a term for the solubility product describing protein transfer between the liquid and solid phase and a term for the solution behavior describing deviation from ideal solution. Protein solubility is modeled as a function of salt concentration and temperature for a four-component system consisting of a protein, pseudo solvent (water and buffer), cation, and anion (salt). Two different systems, lysozyme with sodium chloride and concanavalin A with ammonium sulfate, are investigated. Comparison of the modeled and experimental protein solubility data results in an average root mean square deviation of 5.8%, demonstrating that the model closely follows the experimental behavior. Model calculations and model parameters are reviewed to examine the model and protein crystallization process. Copyright 1999 John Wiley & Sons, Inc.

2S-4S spectroscopy in hydrogen atom: The new value for the Rydberg constant and the proton charge radius

NASA Astrophysics Data System (ADS)

Kolachevsky, N.; Beyer, A.; Maisenbacher, L.; Matveev, A.; Pohl, R.; Khabarova, K.; Grinin, A.; Lamour, T.; Yost, D. C.; Haensch, T. W.; Udem, Th.

2018-02-01

The core of the "proton radius puzzle" is the discrepancy of four standard deviations between the proton root mean square charge radii (rp) determined from regular hydrogen (H), and the muonic hydrogen atom (μp). We have measured the 2S-4P transition frequency in H, utilizing a cryogenic beam of H and directly demonstrate that quantum interference of neighboring atomic resonances can lead to line shifts much larger than the proton radius discrepancy. Using an asymmetric fit function we obtain rp = 0.8335(95) fm and the Rydberg constant R∞ = 10 973 731.568 076 (96) m-1. The new value for rp is 3.3 combined standard deviations smaller than the latest CODATA value, but in good agreement with the value from μp.

Optical diagnosis of malaria infection in human plasma using Raman spectroscopy

NASA Astrophysics Data System (ADS)

Bilal, Muhammad; Saleem, Muhammad; Amanat, Samina Tufail; Shakoor, Huma Abdul; Rashid, Rashad; Mahmood, Arshad; Ahmed, Mushtaq

2015-01-01

We present the prediction of malaria infection in human plasma using Raman spectroscopy. Raman spectra of malaria-infected samples are compared with those of healthy and dengue virus infected ones for disease recognition. Raman spectra were acquired using a laser at 532 nm as an excitation source and 10 distinct spectral signatures that statistically differentiated malaria from healthy and dengue-infected cases were found. A multivariate regression model has been developed that utilized Raman spectra of 20 malaria-infected, 10 non-malarial with fever, 10 healthy, and 6 dengue-infected samples to optically predict the malaria infection. The model yields the correlation coefficient r2 value of 0.981 between the predicted values and clinically known results of trainee samples, and the root mean square error in cross validation was found to be 0.09; both these parameters validated the model. The model was further blindly tested for 30 unknown suspected samples and found to be 86% accurate compared with the clinical results, with the inaccuracy due to three samples which were predicted in the gray region. Standard deviation and root mean square error in prediction for unknown samples were found to be 0.150 and 0.149, which are accepted for the clinical validation of the model.

Exploration of structural stability in deleterious nsSNPs of the XPA gene: A molecular dynamics approach.

PubMed

Nagasundaram, N; Priya Doss, C George

2011-01-01

Distinguishing the deleterious from the massive number of non-functional nsSNPs that occur within a single genome is a considerable challenge in mutation research. In this approach, we have used the existing in silico methods to explore the mutation-structure-function relationship in the XPAgene. We used the Sorting Intolerant From Tolerant (SIFT), Polymorphism Phenotyping (PolyPhen), I-Mutant 2.0, and the Protein Analysis THrough Evolutionary Relationships methods to predict the effects of deleterious nsSNPs on protein function and evaluated the impact of mutation on protein stability by Molecular Dynamics simulations. By comparing the scores of all the four in silico methods, nsSNP with an ID rs104894131 at position C108F was predicted to be highly deleterious. We extended our Molecular dynamics approach to gain insight into the impact of this non-synonymous polymorphism on structural changes that may affect the activity of the XPAgene. Based on the in silico methods score, potential energy, root-mean-square deviation, and root-mean-square fluctuation, we predict that deleterious nsSNP at position C108F would play a significant role in causing disease by the XPA gene. Our approach would present the application of in silicotools in understanding the functional variation from the perspective of structure, evolution, and phenotype.

A Generic Force Field for Protein Coarse-Grained Molecular Dynamics Simulation

PubMed Central

Gu, Junfeng; Bai, Fang; Li, Honglin; Wang, Xicheng

2012-01-01

Coarse-grained (CG) force fields have become promising tools for studies of protein behavior, but the balance of speed and accuracy is still a challenge in the research of protein coarse graining methodology. In this work, 20 CG beads have been designed based on the structures of amino acid residues, with which an amino acid can be represented by one or two beads, and a CG solvent model with five water molecules was adopted to ensure the consistence with the protein CG beads. The internal interactions in protein were classified according to the types of the interacting CG beads, and adequate potential functions were chosen and systematically parameterized to fit the energy distributions. The proposed CG force field has been tested on eight proteins, and each protein was simulated for 1000 ns. Even without any extra structure knowledge of the simulated proteins, the Cα root mean square deviations (RMSDs) with respect to their experimental structures are close to those of relatively short time all atom molecular dynamics simulations. However, our coarse grained force field will require further refinement to improve agreement with and persistence of native-like structures. In addition, the root mean square fluctuations (RMSFs) relative to the average structures derived from the simulations show that the conformational fluctuations of the proteins can be sampled. PMID:23203075

All-atom molecular dynamics simulation of a photosystem i/detergent complex.

PubMed

Harris, Bradley J; Cheng, Xiaolin; Frymier, Paul

2014-10-09

All-atom molecular dynamics (MD) simulation was used to investigate the solution structure and dynamics of the photosynthetic pigment-protein complex photosystem I (PSI) from Thermosynechococcus elongatus embedded in a toroidal belt of n-dodecyl-β-d-maltoside (DDM) detergent. Evaluation of root-mean-square deviations (RMSDs) relative to the known crystal structure show that the protein complex surrounded by DDM molecules is stable during the 200 ns simulation time, and root-mean-square fluctuation (RMSF) analysis indicates that regions of high local mobility correspond to solvent-exposed regions such as turns in the transmembrane α-helices and flexible loops on the stromal and lumenal faces. Comparing the protein-detergent complex to a pure detergent micelle, the detergent surrounding the PSI trimer is found to be less densely packed but with more ordered detergent tails, contrary to what is seen in most lipid bilayer models. We also investigated any functional implications for the observed conformational dynamics and protein-detergent interactions, discovering interesting structural changes in the psaL subunits associated with maintaining the trimeric structure of the protein. Importantly, we find that the docking of soluble electron mediators such as cytochrome c6 and ferredoxin to PSI is not significantly impacted by the solubilization of PSI in detergent.

Biologically active ligands for yersinia outer protein H (YopH): feature based pharmacophore screening, docking and molecular dynamics studies.

PubMed

Tamilvanan, Thangaraju; Hopper, Waheeta

2014-01-01

Yersinia pestis, a Gram negative bacillus, spreads via lymphatic to lymph nodes and to all organs through the bloodstream, causing plague. Yersinia outer protein H (YopH) is one of the important effector proteins, which paralyzes lymphocytes and macrophages by dephosphorylating critical tyrosine kinases and signal transduction molecules. The purpose of the study is to generate a three-dimensional (3D) pharmacophore model by using diverse sets of YopH inhibitors, which would be useful for designing of potential antitoxin. In this study, we have selected 60 biologically active inhibitors of YopH to perform Ligand based pharmacophore study to elucidate the important structural features responsible for biological activity. Pharmacophore model demonstrated the importance of two acceptors, one hydrophobic and two aromatic features toward the biological activity. Based on these features, different databases were screened to identify novel compounds and these ligands were subjected for docking, ADME properties and Binding energy prediction. Post docking validation was performed using molecular dynamics simulation for selected ligands to calculate the Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuation (RMSF). The ligands, ASN03270114, Mol_252138, Mol_31073 and ZINC04237078 may act as inhibitors against YopH of Y. pestis.

Tryptophan to Glycine mutation in the position 116 leads to protein aggregation and decreases the stability of the LITAF protein.

PubMed

Kumar, Chundi Vinay; Swetha, Rayapadi G; Ramaiah, Sudha; Anbarasu, Anand

2015-01-01

Mutations in the gene-encoding vesicle lipopolysaccharide-induced tumor necrosis factor (LITAF) protein cause Charcot-Marie-Tooth type 1C (CMT1C) disease, a neurological disorder. The LITAF gene is mapped to chromosome number 16 and can be found at cytogenetic location 16p13 of the chromosome. CMT1C-linked small integral membrane protein of lysosome/late endosome mutants are loss-of-function mutants that act in a dominant negative manner to impair endosomal trafficking, leading to prolonged extracellular signal-regulated kinases 1/2 signaling downstream of ErbB activation. Mutation W116G in the LITAF decreases the stability of the protein and also interrupts the functioning of gene. We have analyzed the single nucleotide polymorphism (SNP) results of 28 nsSNPs obtained from dbSNP. We also carried out multiple molecular dynamics simulations of 200 ns and obtained results of root-mean-square deviation, root-mean-square fluctuation, radius of gyration, solvent-accessible surface area, H-bond, and principal component analysis to check and prove the stability of both the wild type and the mutant. The protein was then checked for its aggregation and the results showed loss of helix. The loss of helix leads to the instability of the protein.

MDplot: Visualise Molecular Dynamics.

PubMed

Margreitter, Christian; Oostenbrink, Chris

2017-05-10

The MDplot package provides plotting functions to allow for automated visualisation of molecular dynamics simulation output. It is especially useful in cases where the plot generation is rather tedious due to complex file formats or when a large number of plots are generated. The graphs that are supported range from those which are standard, such as RMsD/RMsF (root-mean-square deviation and root-mean-square fluctuation, respectively) to less standard, such as thermodynamic integration analysis and hydrogen bond monitoring over time. All told, they address many commonly used analyses. In this article, we set out the MDplot package's functions, give examples of the function calls, and show the associated plots. Plotting and data parsing is separated in all cases, i.e. the respective functions can be used independently. Thus, data manipulation and the integration of additional file formats is fairly easy. Currently, the loading functions support GROMOS, GROMACS, and AMBER file formats. Moreover, we also provide a Bash interface that allows simple embedding of MDplot into Bash scripts as the final analysis step. The package can be obtained in the latest major version from CRAN (https://cran.r-project.org/package=MDplot) or in the most recent version from the project's GitHub page at https://github.com/MDplot/MDplot, where feedback is also most welcome. MDplot is published under the GPL-3 license.

Structure and function of photosystem I–[FeFe] hydrogenase protein fusions: An all-atom molecular dynamics study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harris, Bradley J.; Cheng, Xiaolin; Frymier, Paul

2015-12-15

All-atom molecular dynamics (MD) simulation was used to study the solution dynamics and protein protein interactions of protein fusions of photosystem I (PSI) from Thermosynechococcus elongatus and an [FeFe]-hydrogenase (FeFe H 2ase) from Clostridium pasteurianum, a unique complex capable of photocatalytic hydrogen production. This study involved fusions of these two proteins via dithiol linkers of different length including decanedithiol, octanedithiol, and hexanedithiol, for which experimental data had previously been obtained. Evaluation of root-mean-squared deviations (RMSDs) relative to the respective crystal structures of PSI and the FeFe H 2ase shows that these fusion complexes approach stable equilibrium conformations during the MDmore » simulations. Investigating protein mobility via root-mean-squared fluctuations (RMSFs) reveals that tethering via the shortest hexanedithiol linker results in increased atomic fluctuations of both PSI and the hydrogenase in these fusion complexes. Furthermore, evaluation of the inter- and intraprotein electron transfer distances in these fusion complexes indicates that the structural changes in the FeFe H 2ase arising from ligation to PSI via the shortest hexanedithiol linker may hinder electron transport in the hydrogenase, thus providing a molecular level explanation for the observation that the medium-length octanedithiol linker gives the highest hydrogen production rate.« less

Conformation Analysis of T1 Lipase on Alcohols Solvent using Molecular Dynamics Simulation

NASA Astrophysics Data System (ADS)

Putri, A. M.; Sumaryada, T.; Wahyudi, S. T.

2017-07-01

Biodiesel usually is produced commercially via a transesterification reaction of vegetable oil with alcohol and alkali catalyst. The alkali catalyst has some drawbacks, such as the soap formation during the reaction. T1 Lipase enzyme had been known as a thermostable biocatalyst which is able to produce biodiesel through a cleaner process. In this paper the performance of T1 lipase enzyme as catalyst for transesterification reaction in pure ethanol, methanol, and water solvents were studied using a Molecular Dynamics (MD) Simulation at temperature of 300 K for 10 nanoseconds. The results have shown that in general the conformation of T1 lipase enzyme in methanol is more dynamics as shown by the value of root mean square deviation (RMSD), root mean squared fluctuation (RMSF), and radius of gyration. The highest solvent accessible surface area (SASA) total was also found in methanol due to the contribution of non-polar amino acid in the interior of the protein. Analysis of MD simulation has also revealed that the enzyme structure tend to be more rigid in ethanol environment. The analysis of electrostatic interactions have shown that Glu359-Arg270 salt-bridge pair might hold the key of thermostability of T1 lipase enzyme as shown by its strong and stable binding in all three solvents.

All-atom molecular dynamics simulation of a photosystem I/detergent complex

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harris, Bradley J.; Cheng, Xiaolin; Frymier, Paul

2014-09-18

All-atom molecular dynamics (MD) simulation was used to investigate the solution structure and dynamics of the photosynthetic pigment protein complex photosystem I (PSI) from Thermosynechococcus elongatus embedded in a toroidal belt of n-dodecyl-β-d-maltoside (DDM) detergent. Evaluation of root-mean-square deviations (RMSDs) relative to the known crystal structure show that the protein complex surrounded by DDM molecules is stable during the 200 ns simulation time, and root-mean-square fluctuation (RMSF) analysis indicates that regions of high local mobility correspond to solvent-exposed regions such as turns in the transmembrane α-helices and flexible loops on the stromal and lumenal faces. Comparing the protein detergent complexmore » to a pure detergent micelle, the detergent surrounding the PSI trimer is found to be less densely packed but with more ordered detergent tails, contrary to what is seen in most lipid bilayer models. We also investigated any functional implications for the observed conformational dynamics and protein detergent interactions, discovering interesting structural changes in the psaL subunits associated with maintaining the trimeric structure of the protein. Moreover, we find that the docking of soluble electron mediators such as cytochrome c 6 and ferredoxin to PSI is not significantly impacted by the solubilization of PSI in detergent.« less

UK audit of analysis of quantitative parameters from renography data generated using a physical phantom.

PubMed

Nijran, Kuldip S; Houston, Alex S; Fleming, John S; Jarritt, Peter H; Heikkinen, Jari O; Skrypniuk, John V

2014-07-01

In this second UK audit of quantitative parameters obtained from renography, phantom simulations were used in cases in which the 'true' values could be estimated, allowing the accuracy of the parameters measured to be assessed. A renal physical phantom was used to generate a set of three phantom simulations (six kidney functions) acquired on three different gamma camera systems. A total of nine phantom simulations and three real patient studies were distributed to UK hospitals participating in the audit. Centres were asked to provide results for the following parameters: relative function and time-to-peak (whole kidney and cortical region). As with previous audits, a questionnaire collated information on methodology. Errors were assessed as the root mean square deviation from the true value. Sixty-one centres responded to the audit, with some hospitals providing multiple sets of results. Twenty-one centres provided a complete set of parameter measurements. Relative function and time-to-peak showed a reasonable degree of accuracy and precision in most UK centres. The overall average root mean squared deviation of the results for (i) the time-to-peak measurement for the whole kidney and (ii) the relative function measurement from the true value was 7.7 and 4.5%, respectively. These results showed a measure of consistency in the relative function and time-to-peak that was similar to the results reported in a previous renogram audit by our group. Analysis of audit data suggests a reasonable degree of accuracy in the quantification of renography function using relative function and time-to-peak measurements. However, it is reasonable to conclude that the objectives of the audit could not be fully realized because of the limitations of the mechanical phantom in providing true values for renal parameters.

Near-infrared Spectroscopy as a Process Analytical Technology Tool for Monitoring the Parching Process of Traditional Chinese Medicine Based on Two Kinds of Chemical Indicators.

PubMed

Li, Kaiyue; Wang, Weiying; Liu, Yanping; Jiang, Su; Huang, Guo; Ye, Liming

2017-01-01

The active ingredients and thus pharmacological efficacy of traditional Chinese medicine (TCM) at different degrees of parching process vary greatly. Near-infrared spectroscopy (NIR) was used to develop a new method for rapid online analysis of TCM parching process, using two kinds of chemical indicators (5-(hydroxymethyl) furfural [5-HMF] content and 420 nm absorbance) as reference values which were obviously observed and changed in most TCM parching process. Three representative TCMs, Areca ( Areca catechu L.), Malt ( Hordeum Vulgare L.), and Hawthorn ( Crataegus pinnatifida Bge.), were used in this study. With partial least squares regression, calibration models of NIR were generated based on two kinds of reference values, i.e. 5-HMF contents measured by high-performance liquid chromatography (HPLC) and 420 nm absorbance measured by ultraviolet-visible spectroscopy (UV/Vis), respectively. In the optimized models for 5-HMF, the root mean square errors of prediction (RMSEP) for Areca, Malt, and Hawthorn was 0.0192, 0.0301, and 0.2600 and correlation coefficients ( R cal ) were 99.86%, 99.88%, and 99.88%, respectively. Moreover, in the optimized models using 420 nm absorbance as reference values, the RMSEP for Areca, Malt, and Hawthorn was 0.0229, 0.0096, and 0.0409 and R cal were 99.69%, 99.81%, and 99.62%, respectively. NIR models with 5-HMF content and 420 nm absorbance as reference values can rapidly and effectively identify three kinds of TCM in different parching processes. This method has great promise to replace current subjective color judgment and time-consuming HPLC or UV/Vis methods and is suitable for rapid online analysis and quality control in TCM industrial manufacturing process. Near-infrared spectroscopy.(NIR) was used to develop a new method for online analysis of traditional Chinese medicine.(TCM) parching processCalibration and validation models of Areca, Malt, and Hawthorn were generated by partial least squares regression using 5.(hydroxymethyl) furfural contents and 420.nm absorbance as reference values, respectively, which were main indicator components during parching process of most TCMThe established NIR models of three TCMs had low root mean square errors of prediction and high correlation coefficientsThe NIR method has great promise for use in TCM industrial manufacturing processes for rapid online analysis and quality control. Abbreviations used: NIR: Near-infrared Spectroscopy; TCM: Traditional Chinese medicine; Areca: Areca catechu L.; Hawthorn: Crataegus pinnatifida Bge.; Malt: Hordeum vulgare L.; 5-HMF: 5-(hydroxymethyl) furfural; PLS: Partial least squares; D: Dimension faction; SLS: Straight line subtraction, MSC: Multiplicative scatter correction; VN: Vector normalization; RMSECV: Root mean square errors of cross-validation; RMSEP: Root mean square errors of validation; R cal : Correlation coefficients; RPD: Residual predictive deviation; PAT: Process analytical technology; FDA: Food and Drug Administration; ICH: International Conference on Harmonization of Technical Requirements for Registration of Pharmaceuticals for Human Use.

Accuracy of a Radiological Evaluation Method for Thoracic and Lumbar Spinal Curvatures Using Spinous Processes.

PubMed

Marchetti, Bárbara V; Candotti, Cláudia T; Raupp, Eduardo G; Oliveira, Eduardo B C; Furlanetto, Tássia S; Loss, Jefferson F

The purpose of this study was to assess a radiographic method for spinal curvature evaluation in children, based on spinous processes, and identify its normality limits. The sample consisted of 90 radiographic examinations of the spines of children in the sagittal plane. Thoracic and lumbar curvatures were evaluated using angular (apex angle [AA]) and linear (sagittal arrow [SA]) measurements based on the spinous processes. The same curvatures were also evaluated using the Cobb angle (CA) method, which is considered the gold standard. For concurrent validity (AA vs CA), Pearson's product-moment correlation coefficient, root-mean-square error, Pitman- Morgan test, and Bland-Altman analysis were used. For reproducibility (AA, SA, and CA), the intraclass correlation coefficient, standard error of measurement, and minimal detectable change measurements were used. A significant correlation was found between CA and AA measurements, as was a low root-mean-square error. The mean difference between the measurements was 0° for thoracic and lumbar curvatures, and the mean standard deviations of the differences were ±5.9° and 6.9°, respectively. The intraclass correlation coefficients of AA and SA were similar to or higher than the gold standard (CA). The standard error of measurement and minimal detectable change of the AA were always lower than the CA. This study determined the concurrent validity, as well as intra- and interrater reproducibility, of the radiographic measurements of kyphosis and lordosis in children. Copyright © 2017. Published by Elsevier Inc.

Independent Metrics for Protein Backbone and Side-Chain Flexibility: Time Scales and Effects of Ligand Binding.

PubMed

Fuchs, Julian E; Waldner, Birgit J; Huber, Roland G; von Grafenstein, Susanne; Kramer, Christian; Liedl, Klaus R

2015-03-10

Conformational dynamics are central for understanding biomolecular structure and function, since biological macromolecules are inherently flexible at room temperature and in solution. Computational methods are nowadays capable of providing valuable information on the conformational ensembles of biomolecules. However, analysis tools and intuitive metrics that capture dynamic information from in silico generated structural ensembles are limited. In standard work-flows, flexibility in a conformational ensemble is represented through residue-wise root-mean-square fluctuations or B-factors following a global alignment. Consequently, these approaches relying on global alignments discard valuable information on local dynamics. Results inherently depend on global flexibility, residue size, and connectivity. In this study we present a novel approach for capturing positional fluctuations based on multiple local alignments instead of one single global alignment. The method captures local dynamics within a structural ensemble independent of residue type by splitting individual local and global degrees of freedom of protein backbone and side-chains. Dependence on residue type and size in the side-chains is removed via normalization with the B-factors of the isolated residue. As a test case, we demonstrate its application to a molecular dynamics simulation of bovine pancreatic trypsin inhibitor (BPTI) on the millisecond time scale. This allows for illustrating different time scales of backbone and side-chain flexibility. Additionally, we demonstrate the effects of ligand binding on side-chain flexibility of three serine proteases. We expect our new methodology for quantifying local flexibility to be helpful in unraveling local changes in biomolecular dynamics.

Microwave Photonic Architecture for Direction Finding of LPI Emitters: Post-Processing for Angle of Arrival Estimation

DTIC Science & Technology

2016-09-01

mean- square (RMS) error of 0.29° at ə° resolution. For a P4 coded signal, the RMS error in estimating the AOA is 0.32° at 1° resolution. 14...FMCW signal, it was demonstrated that the system is capable of estimating the AOA with a root-mean- square (RMS) error of 0.29° at ə° resolution. For a...Modulator PCB printed circuit board PD photodetector RF radio frequency RMS root-mean- square xvi THIS PAGE INTENTIONALLY LEFT BLANK xvii

Geometrical comparison of two protein structures using Wigner-D functions.

PubMed

Saberi Fathi, S M; White, Diana T; Tuszynski, Jack A

2014-10-01

In this article, we develop a quantitative comparison method for two arbitrary protein structures. This method uses a root-mean-square deviation characterization and employs a series expansion of the protein's shape function in terms of the Wigner-D functions to define a new criterion, which is called a "similarity value." We further demonstrate that the expansion coefficients for the shape function obtained with the help of the Wigner-D functions correspond to structure factors. Our method addresses the common problem of comparing two proteins with different numbers of atoms. We illustrate it with a worked example. © 2014 Wiley Periodicals, Inc.

Subjective rating scales as a workload

NASA Technical Reports Server (NTRS)

Bird, K. L.

1981-01-01

A multidimensional bipolar-adjective rating scale is employed as a subjective measure of operator workload in the performance of a one-axis tracking task. The rating scale addressed several dimensions of workload, including cognitive, physical, and perceptual task loading as well as fatigue and stress effects. Eight subjects performed a one-axis tracking task (with six levels of difficulty) and rated these tasks on several workload dimensions. Performance measures were tracking error RMS (root-mean square) and the standard deviation of control stick output. Significant relationships were observed between these performance measures and skill required, task complexity, attention level, task difficulty, task demands, and stress level.

Direct folding simulation of a long helix in explicit water

NASA Astrophysics Data System (ADS)

Gao, Ya; Lu, Xiaoliang; Duan, Lili; Zhang, Dawei; Mei, Ye; Zhang, John Z. H.

2013-05-01

A recently proposed Polarizable Hydrogen Bond (PHB) method has been employed to simulate the folding of a 53 amino acid helix (PDB ID 2KHK) in explicit water. Under PHB simulation, starting from a fully extended structure, the peptide folds into the native state as confirmed by measured time evolutions of radius of gyration, root mean square deviation (RMSD), and native hydrogen bond. Free energy and cluster analysis show that the folded helix is thermally stable under the PHB model. Comparison of simulation results under, respectively, PHB and standard nonpolarizable force field demonstrates that polarization is critical for stable folding of this long α-helix.

The Relationship between Root Mean Square Error of Approximation and Model Misspecification in Confirmatory Factor Analysis Models

ERIC Educational Resources Information Center

Savalei, Victoria

2012-01-01

The fit index root mean square error of approximation (RMSEA) is extremely popular in structural equation modeling. However, its behavior under different scenarios remains poorly understood. The present study generates continuous curves where possible to capture the full relationship between RMSEA and various "incidental parameters," such as…

Computationally efficient real-time interpolation algorithm for non-uniform sampled biosignals

PubMed Central

Eftekhar, Amir; Kindt, Wilko; Constandinou, Timothy G.

2016-01-01

This Letter presents a novel, computationally efficient interpolation method that has been optimised for use in electrocardiogram baseline drift removal. In the authors’ previous Letter three isoelectric baseline points per heartbeat are detected, and here utilised as interpolation points. As an extension from linear interpolation, their algorithm segments the interpolation interval and utilises different piecewise linear equations. Thus, the algorithm produces a linear curvature that is computationally efficient while interpolating non-uniform samples. The proposed algorithm is tested using sinusoids with different fundamental frequencies from 0.05 to 0.7 Hz and also validated with real baseline wander data acquired from the Massachusetts Institute of Technology University and Boston's Beth Israel Hospital (MIT-BIH) Noise Stress Database. The synthetic data results show an root mean square (RMS) error of 0.9 μV (mean), 0.63 μV (median) and 0.6 μV (standard deviation) per heartbeat on a 1 mVp–p 0.1 Hz sinusoid. On real data, they obtain an RMS error of 10.9 μV (mean), 8.5 μV (median) and 9.0 μV (standard deviation) per heartbeat. Cubic spline interpolation and linear interpolation on the other hand shows 10.7 μV, 11.6 μV (mean), 7.8 μV, 8.9 μV (median) and 9.8 μV, 9.3 μV (standard deviation) per heartbeat. PMID:27382478

Computationally efficient real-time interpolation algorithm for non-uniform sampled biosignals.

PubMed

Guven, Onur; Eftekhar, Amir; Kindt, Wilko; Constandinou, Timothy G

2016-06-01

This Letter presents a novel, computationally efficient interpolation method that has been optimised for use in electrocardiogram baseline drift removal. In the authors' previous Letter three isoelectric baseline points per heartbeat are detected, and here utilised as interpolation points. As an extension from linear interpolation, their algorithm segments the interpolation interval and utilises different piecewise linear equations. Thus, the algorithm produces a linear curvature that is computationally efficient while interpolating non-uniform samples. The proposed algorithm is tested using sinusoids with different fundamental frequencies from 0.05 to 0.7 Hz and also validated with real baseline wander data acquired from the Massachusetts Institute of Technology University and Boston's Beth Israel Hospital (MIT-BIH) Noise Stress Database. The synthetic data results show an root mean square (RMS) error of 0.9 μV (mean), 0.63 μV (median) and 0.6 μV (standard deviation) per heartbeat on a 1 mVp-p 0.1 Hz sinusoid. On real data, they obtain an RMS error of 10.9 μV (mean), 8.5 μV (median) and 9.0 μV (standard deviation) per heartbeat. Cubic spline interpolation and linear interpolation on the other hand shows 10.7 μV, 11.6 μV (mean), 7.8 μV, 8.9 μV (median) and 9.8 μV, 9.3 μV (standard deviation) per heartbeat.

Swing arm profilometer: analytical solutions of misalignment errors for testing axisymmetric optics

NASA Astrophysics Data System (ADS)

Xiong, Ling; Luo, Xiao; Liu, Zhenyu; Wang, Xiaokun; Hu, Haixiang; Zhang, Feng; Zheng, Ligong; Zhang, Xuejun

2016-07-01

The swing arm profilometer (SAP) has been playing a very important role in testing large aspheric optics. As one of most significant error sources that affects the test accuracy, misalignment error leads to low-order errors such as aspherical aberrations and coma apart from power. In order to analyze the effect of misalignment errors, the relation between alignment parameters and test results of axisymmetric optics is presented. Analytical solutions of SAP system errors from tested mirror misalignment, arm length L deviation, tilt-angle θ deviation, air-table spin error, and air-table misalignment are derived, respectively; and misalignment tolerance is given to guide surface measurement. In addition, experiments on a 2-m diameter parabolic mirror are demonstrated to verify the model; according to the error budget, we achieve the SAP test for low-order errors except power with accuracy of 0.1 μm root-mean-square.

Rapid Quantitative Determination of Squalene in Shark Liver Oils by Raman and IR Spectroscopy.

PubMed

Hall, David W; Marshall, Susan N; Gordon, Keith C; Killeen, Daniel P

2016-01-01

Squalene is sourced predominantly from shark liver oils and to a lesser extent from plants such as olives. It is used for the production of surfactants, dyes, sunscreen, and cosmetics. The economic value of shark liver oil is directly related to the squalene content, which in turn is highly variable and species-dependent. Presented here is a validated gas chromatography-mass spectrometry analysis method for the quantitation of squalene in shark liver oils, with an accuracy of 99.0 %, precision of 0.23 % (standard deviation), and linearity of >0.999. The method has been used to measure the squalene concentration of 16 commercial shark liver oils. These reference squalene concentrations were related to infrared (IR) and Raman spectra of the same oils using partial least squares regression. The resultant models were suitable for the rapid quantitation of squalene in shark liver oils, with cross-validation r (2) values of >0.98 and root mean square errors of validation of ≤4.3 % w/w. Independent test set validation of these models found mean absolute deviations of the 4.9 and 1.0 % w/w for the IR and Raman models, respectively. Both techniques were more accurate than results obtained by an industrial refractive index analysis method, which is used for rapid, cheap quantitation of squalene in shark liver oils. In particular, the Raman partial least squares regression was suited to quantitative squalene analysis. The intense and highly characteristic Raman bands of squalene made quantitative analysis possible irrespective of the lipid matrix.

Evaluating the performance of the Lee-Carter method and its variants in modelling and forecasting Malaysian mortality

NASA Astrophysics Data System (ADS)

Zakiyatussariroh, W. H. Wan; Said, Z. Mohammad; Norazan, M. R.

2014-12-01

This study investigated the performance of the Lee-Carter (LC) method and it variants in modeling and forecasting Malaysia mortality. These include the original LC, the Lee-Miller (LM) variant and the Booth-Maindonald-Smith (BMS) variant. These methods were evaluated using Malaysia's mortality data which was measured based on age specific death rates (ASDR) for 1971 to 2009 for overall population while those for 1980-2009 were used in separate models for male and female population. The performance of the variants has been examined in term of the goodness of fit of the models and forecasting accuracy. Comparison was made based on several criteria namely, mean square error (MSE), root mean square error (RMSE), mean absolute deviation (MAD) and mean absolute percentage error (MAPE). The results indicate that BMS method was outperformed in in-sample fitting for overall population and when the models were fitted separately for male and female population. However, in the case of out-sample forecast accuracy, BMS method only best when the data were fitted to overall population. When the data were fitted separately for male and female, LCnone performed better for male population and LM method is good for female population.

Forecasting Error Calculation with Mean Absolute Deviation and Mean Absolute Percentage Error

NASA Astrophysics Data System (ADS)

Khair, Ummul; Fahmi, Hasanul; Hakim, Sarudin Al; Rahim, Robbi

2017-12-01

Prediction using a forecasting method is one of the most important things for an organization, the selection of appropriate forecasting methods is also important but the percentage error of a method is more important in order for decision makers to adopt the right culture, the use of the Mean Absolute Deviation and Mean Absolute Percentage Error to calculate the percentage of mistakes in the least square method resulted in a percentage of 9.77% and it was decided that the least square method be worked for time series and trend data.

14 CFR Appendix G to Part 25 - Continuous Gust Design Criteria

Code of Federal Regulations, 2014 CFR

2014-01-01

...) Values of Ā (ratio of root-mean-square incremental load root-mean-square gust velocity) must be... gust velocity, ft./sec. Ω=reduced frequency, radians per foot. L=2,500 ft. (3) The limit loads must be... velocity Uσ: (i) At speed Vc: Uσ=85 fps true gust velocity in the interval 0 to 30,000 ft. altitude and is...

14 CFR Appendix G to Part 25 - Continuous Gust Design Criteria

Code of Federal Regulations, 2013 CFR

2013-01-01

...) Values of Ā (ratio of root-mean-square incremental load root-mean-square gust velocity) must be... gust velocity, ft./sec. Ω=reduced frequency, radians per foot. L=2,500 ft. (3) The limit loads must be... velocity Uσ: (i) At speed Vc: Uσ=85 fps true gust velocity in the interval 0 to 30,000 ft. altitude and is...

14 CFR Appendix G to Part 25 - Continuous Gust Design Criteria

Code of Federal Regulations, 2012 CFR

2012-01-01

...) Values of Ā (ratio of root-mean-square incremental load root-mean-square gust velocity) must be... gust velocity, ft./sec. Ω=reduced frequency, radians per foot. L=2,500 ft. (3) The limit loads must be... velocity Uσ: (i) At speed Vc: Uσ=85 fps true gust velocity in the interval 0 to 30,000 ft. altitude and is...

Pulsar-black hole binaries as a window on quantum gravity

NASA Astrophysics Data System (ADS)

Estes, John; Kavic, Michael; Lippert, Matthew; Simonetti, John H.

Pulsars (PSRs) are some of the most accurate clocks found in nature, while black holes (BHs) offer a unique arena for the study of quantum gravity. As such, PSR-BH binaries provide ideal astrophysical systems for detecting effects of quantum gravity. With the success of aLIGO and the advent of instruments like the Square Kilometer Array (SKA) and Evolved Laser Interferometer Space Antenna (eLISA), the prospects for discovery of such PSR-BH binaries are very promising. We argue that PSR-BH binaries can serve as ready-made testing grounds for proposed resolutions to the BH information paradox. We propose using timing signals from a PSR beam passing through the region near a BH event horizon as a probe of quantum gravitational effects. In particular, we demonstrate that fluctuations of the geometry outside a BH lead to an increase in the measured root-mean-square deviation of arrival times of PSR pulsar traveling near the horizon.

A Semiempirical Formula for Single-Electron-Capture Cross Sections of Multiply Charged Ions Colliding with H, H2 and He

NASA Astrophysics Data System (ADS)

Nakai, Yohta; Shirai, Toshizo; Tabata, Tatsuo; Ito, Rinsuke

1989-01-01

A universal analytic formula is given for the total cross sections of single-electron capture by multiply-charged ions colliding with H, H2 or He. Values of constants in the formula have been determined by least-squares fit to experimental data collected from the literature. The formula is applicable to ions of almost all atomic species with charge q greater than 4 (for the H and H2 targets) or 5 (for the He target) in the energy region from about 1 to 107 eV amu-1. The root-mean-square deviation of the data from the formula is 29%. The formula shows that the cross sections are proportional to q1.07 at low energies and to q2.86 at high energies. Other trends of the cross sections that can be derived from the formula are also discussed.

Pursuit gain and saccadic intrusions in first-degree relatives of probands with schizophrenia.

PubMed

Clementz, B A; Sweeney, J A; Hirt, M; Haas, G

1990-11-01

Oculomotor functioning of 26 probands with schizophrenia, 12 spectrum and 46 nonspectrum first-degree relatives, and 38 nonpsychiatric control subjects was evaluated. Spectrum relatives had more anticipatory saccades (ASs) and lower pursuit gain than nonspectrum relatives, who had more ASs and lower pursuit gain than control subjects. Probands also had lower pursuit gain than nonspectrum relatives and control subjects but did not differ from other groups on AS frequency. Control subjects had more globally accurate pursuit tracking (root mean square [RMS] error deviation) than both relative groups, whereas probands had the poorest RMS scores. Square wave jerk frequency did not differentiate the groups. Attention enhancement affected the frequency of ASs but did not affect either the other intrusive saccadic event or RMS scores. These results offer evidence that eye-movement dysfunction may serve as a biological marker for schizophrenia.

Estimating Root Mean Square Errors in Remotely Sensed Soil Moisture over Continental Scale Domains

NASA Technical Reports Server (NTRS)

Draper, Clara S.; Reichle, Rolf; de Jeu, Richard; Naeimi, Vahid; Parinussa, Robert; Wagner, Wolfgang

2013-01-01

Root Mean Square Errors (RMSE) in the soil moisture anomaly time series obtained from the Advanced Scatterometer (ASCAT) and the Advanced Microwave Scanning Radiometer (AMSR-E; using the Land Parameter Retrieval Model) are estimated over a continental scale domain centered on North America, using two methods: triple colocation (RMSETC ) and error propagation through the soil moisture retrieval models (RMSEEP ). In the absence of an established consensus for the climatology of soil moisture over large domains, presenting a RMSE in soil moisture units requires that it be specified relative to a selected reference data set. To avoid the complications that arise from the use of a reference, the RMSE is presented as a fraction of the time series standard deviation (fRMSE). For both sensors, the fRMSETC and fRMSEEP show similar spatial patterns of relatively highlow errors, and the mean fRMSE for each land cover class is consistent with expectations. Triple colocation is also shown to be surprisingly robust to representativity differences between the soil moisture data sets used, and it is believed to accurately estimate the fRMSE in the remotely sensed soil moisture anomaly time series. Comparing the ASCAT and AMSR-E fRMSETC shows that both data sets have very similar accuracy across a range of land cover classes, although the AMSR-E accuracy is more directly related to vegetation cover. In general, both data sets have good skill up to moderate vegetation conditions.

Mechanistic insights into the urea-induced denaturation of kinase domain of human integrin linked kinase.

PubMed

Syed, Sunayana Begum; Khan, Faez Iqbal; Khan, Sabab Hasan; Srivastava, Saurabha; Hasan, Gulam Mustafa; Lobb, Kevin A; Islam, Asimul; Ahmad, Faizan; Hassan, Md Imtaiyaz

2018-05-01

Integrin-linked kinase (ILK), a ubiquitously expressed intracellular Ser/Thr protein kinase, plays a major role in the oncogenesis and tumour progression. The conformational stability and unfolding of kinase domain of ILK (ILK 193-446 ) was examined in the presence of increasing concentrations of urea. The stability parameters of the urea-induced denaturation were measured by monitoring changes in [θ] 222 (mean residue ellipticity at 222nm), difference absorption coefficient at 292nm (Δε 292 ) and intrinsic fluorescence emission intensity at pH7.5 and 25±0.1°C. The urea-induced denaturation was found to be reversible. The protein unfolding transition occurred in the urea concentration range 3.0-7.0M. A coincidence of normalized denaturation curves of optical properties ([θ] 222 , Δε 292 and λ max , the wavelength of maximum emission intensity) suggested that urea-induced denaturation of kinase domain of ILK is a two-state process. We further performed molecular dynamics simulation for 100ns to see the effect of urea on structural stability of kinase domain of ILK at atomic level. Structural changes with increasing concentrations of urea were analysed, and we observed a significant increase in the root mean square deviation, root mean square fluctuations, solvent accessible surface area and radius of gyration. A correlation was observed between in vitro and in silico studies. Copyright © 2018 Elsevier B.V. All rights reserved.

[A method for rapid extracting three-dimensional root model of vivo tooth from cone beam computed tomography data based on the anatomical characteristics of periodontal ligament].

PubMed

Zhao, Y J; Wang, S W; Liu, Y; Wang, Y

2017-02-18

To explore a new method for rapid extracting and rebuilding three-dimensional (3D) digital root model of vivo tooth from cone beam computed tomography (CBCT) data based on the anatomical characteristics of periodontal ligament, and to evaluate the extraction accuracy of the method. In the study, 15 extracted teeth (11 with single root, 4 with double roots) were collected from oral clinic and 3D digital root models of each tooth were obtained by 3D dental scanner with a high accuracy 0.02 mm in STL format. CBCT data for each patient were acquired before tooth extraction, DICOM data with a voxel size 0.3 mm were input to Mimics 18.0 software. Segmentation, Morphology operations, Boolean operations and Smart expanded function in Mimics software were used to edit teeth, bone and periodontal ligament threshold mask, and root threshold mask were automatically acquired after a series of mask operations. 3D digital root models were extracted in STL format finally. 3D morphology deviation between the extracted root models and corresponding vivo root models were compared in Geomagic Studio 2012 software. The 3D size errors in long axis, bucco-lingual direction and mesio-distal direction were also calculated. The average value of the 3D morphology deviation for 15 roots by calculating Root Mean Square (RMS) value was 0.22 mm, the average size errors in the mesio-distal direction, the bucco-lingual direction and the long axis were 0.46 mm, 0.36 mm and -0.68 mm separately. The average time of this new method for extracting single root was about 2-3 min. It could meet the accuracy requirement of the root 3D reconstruction fororal clinical use. This study established a new method for rapid extracting 3D root model of vivo tooth from CBCT data. It could simplify the traditional manual operation and improve the efficiency and automation of single root extraction. The strategy of this method for complete dentition extraction needs further research.

A root-mean-square approach for predicting fatigue crack growth under random loading

NASA Technical Reports Server (NTRS)

Hudson, C. M.

1981-01-01

A method for predicting fatigue crack growth under random loading which employs the concept of Barsom (1976) is presented. In accordance with this method, the loading history for each specimen is analyzed to determine the root-mean-square maximum and minimum stresses, and the predictions are made by assuming the tests have been conducted under constant-amplitude loading at the root-mean-square maximum and minimum levels. The procedure requires a simple computer program and a desk-top computer. For the eleven predictions made, the ratios of the predicted lives to the test lives ranged from 2.13 to 0.82, which is a good result, considering that the normal scatter in the fatigue-crack-growth rates may range from a factor of two to four under identical loading conditions.

Molecular dynamics study of biodegradation of azo dyes via their interactions with AzrC azoreductase.

PubMed

Haghshenas, Hamed; Kay, Maryam; Dehghanian, Fariba; Tavakol, Hossein

2016-01-01

Azo dyes are one of the most important class of dyes, which have been widely used in industries. Because of the environmental pollution of azo dyes, many studies have been performed to study their biodegradation using bacterial systems. In present work, the AzrC of mesophilic gram-positive Bacillus sp. B29 has been considered to study its interaction with five common azo dyes (orange G, acid red 88, Sudan I, orange I, and methyl red). The molecular dynamics simulations have been employed to study the interaction between AzrC and azo dyes. The trajectory was confirmed using root mean square deviation and the root mean square fluctuation analyses. Then, the hydrogen bond and alanine scanning analyses were performed to reveal active site residues. Phe105 (A), Phe125 (B), Phe172 (B), and Pro132 (B) have been found as the most important hydrophobic residues whereas Asn104 (A), Tyr127 (B), and Asn187 (A) have key role in making hydrogen bond. The results of molecular mechanics Poisson-Boltzmann surface area and molecular mechanics generalized Born surface area calculations proved that the hydrophobic azo dyes like Acid red 88 binds more tightly to the AzrC protein. The calculated data suggested MR A 121 (B) I as a potential candidate for improving the AzrC-MR interactions.

Molecular dynamic of curcumin/chitosan interaction using a computational molecular approach: Emphasis on biofilm reduction.

PubMed

Khezri, Azam; Karimi, Arsalan; Yazdian, Fatemeh; Jokar, Mahmoud; Mofradnia, Soheil Rezazadeh; Rashedi, Hamid; Tavakoli, Zahra

2018-07-15

Nanotechnology-based drug delivery systems have been used to enhance bioavailability and biological activities. Chitosan incorporating curcumin can serve as a biocompatible substitute for metallic nanoparticles in preventing biofilm formation of Streptococcus mutans and plaque on teeth. The interactions between chitosan nanoparticle as a carrier and curcumin, a natural antibacterial agent, were simulated. The binding conformation between curcumin-chitosan was obtained using the Lamarckian Genetic Algorithm in Autodock™ software in chitosan nanoparticle. The interaction stability was examined in the molecular dynamic stages, with isothermal-isobaric ensemble in the CHARMM Force Field. The results showed the root mean square deviation (RMSD) and the root mean square fluctuations (RMSF) for all complex's atoms were relaxed after 4ns (RMSD for the all-atoms was 26.81±0.1 (Å); RMSF 1.13±0.02Å). For each section, the estimation of RMSD, RMSF, radius of gyration, inter-H bond and other analysis confirmed that, during the first interval;10ns, there was a stable binding between the two sections. Although all bindings disappeared from 10 to 20ns, the curcumin was trapped inside the chitosan nanoparticles, and no release took place until 20ns, after which the curcumin began to release. This trend suggests that chitosan nanoparticle has ability to carry the curcumin. Copyright © 2018 Elsevier B.V. All rights reserved.

Computational screening of disease-associated mutations in OCA2 gene.

PubMed

Kamaraj, Balu; Purohit, Rituraj

2014-01-01

Oculocutaneous albinism type 2 (OCA2), caused by mutations of OCA2 gene, is an autosomal recessive disorder characterized by reduced biosynthesis of melanin pigment in the skin, hair, and eyes. The OCA2 gene encodes instructions for making a protein called the P protein. This protein plays a crucial role in melanosome biogenesis, and controls the eumelanin content in melanocytes in part via the processing and trafficking of tyrosinase which is the rate-limiting enzyme in melanin synthesis. In this study we analyzed the pathogenic effect of 95 non-synonymous single nucleotide polymorphisms reported in OCA2 gene using computational methods. We found R305W mutation as most deleterious and disease associated using SIFT, PolyPhen, PANTHER, PhD-SNP, Pmut, and MutPred tools. To understand the atomic arrangement in 3D space, the native and mutant (R305W) structures were modeled. Molecular dynamics simulation was conducted to observe the structural significance of computationally prioritized disease-associated mutation (R305W). Root-mean-square deviation, root-mean-square fluctuation, radius of gyration, solvent accessibility surface area, hydrogen bond (NH bond), trace of covariance matrix, eigenvector projection analysis, and density analysis results showed prominent loss of stability and rise in mutant flexibility values in 3D space. This study presents a well designed computational methodology to examine the albinism-associated SNPs.

Effects of different force fields on the structural character of α synuclein β-hairpin peptide (35-56) in aqueous environment.

PubMed

Kundu, Sangeeta

2018-02-01

The hallmark of Parkinson's disease (PD) is the intracellular protein aggregation forming Lewy Bodies (LB) and Lewy neuritis which comprise mostly of a protein, alpha synuclein (α-syn). Molecular dynamics (MD) simulation methods can augment experimental techniques to understand misfolding and aggregation pathways with atomistic resolution. The quality of MD simulations for proteins and peptides depends greatly on the accuracy of empirical force fields. The aim of this work is to investigate the effects of different force fields on the structural character of β hairpin fragment of α-syn (residues 35-56) peptide in aqueous solution. Six independent MD simulations are done in explicit solvent using, AMBER03, AMBER99SB, GROMOS96 43A1, GROMOS96 53A6, OPLS-AA, and CHARMM27 force fields with CMAP corrections. The performance of each force field is assessed from several structural parameters such as root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), solvent accessible surface area (SASA), formation of β-turn, the stability of folded β-hairpin structure, and the favourable conformations obtained for different force fields. In this study, CMAP correction of CHARMM27 force field is found to overestimate the helical conformation, while GROMOS96 53A6 is found to most successfully capture the conformational dynamics of α-syn β-hairpin fragment as elicited from NMR.

Automatic identification of mobile and rigid substructures in molecular dynamics simulations and fractional structural fluctuation analysis.

PubMed

Martínez, Leandro

2015-01-01

The analysis of structural mobility in molecular dynamics plays a key role in data interpretation, particularly in the simulation of biomolecules. The most common mobility measures computed from simulations are the Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuations (RMSF) of the structures. These are computed after the alignment of atomic coordinates in each trajectory step to a reference structure. This rigid-body alignment is not robust, in the sense that if a small portion of the structure is highly mobile, the RMSD and RMSF increase for all atoms, resulting possibly in poor quantification of the structural fluctuations and, often, to overlooking important fluctuations associated to biological function. The motivation of this work is to provide a robust measure of structural mobility that is practical, and easy to interpret. We propose a Low-Order-Value-Optimization (LOVO) strategy for the robust alignment of the least mobile substructures in a simulation. These substructures are automatically identified by the method. The algorithm consists of the iterative superposition of the fraction of structure displaying the smallest displacements. Therefore, the least mobile substructures are identified, providing a clearer picture of the overall structural fluctuations. Examples are given to illustrate the interpretative advantages of this strategy. The software for performing the alignments was named MDLovoFit and it is available as free-software at: http://leandro.iqm.unicamp.br/mdlovofit.

Exploration of structural stability in deleterious nsSNPs of the XPA gene: A molecular dynamics approach

PubMed Central

NagaSundaram, N; Priya Doss, C George

2011-01-01

Background: Distinguishing the deleterious from the massive number of non-functional nsSNPs that occur within a single genome is a considerable challenge in mutation research. In this approach, we have used the existing in silico methods to explore the mutation-structure-function relationship in the XPAgene. Materials and Methods: We used the Sorting Intolerant From Tolerant (SIFT), Polymorphism Phenotyping (PolyPhen), I-Mutant 2.0, and the Protein Analysis THrough Evolutionary Relationships methods to predict the effects of deleterious nsSNPs on protein function and evaluated the impact of mutation on protein stability by Molecular Dynamics simulations. Results: By comparing the scores of all the four in silico methods, nsSNP with an ID rs104894131 at position C108F was predicted to be highly deleterious. We extended our Molecular dynamics approach to gain insight into the impact of this non-synonymous polymorphism on structural changes that may affect the activity of the XPAgene. Conclusion: Based on the in silico methods score, potential energy, root-mean-square deviation, and root-mean-square fluctuation, we predict that deleterious nsSNP at position C108F would play a significant role in causing disease by the XPA gene. Our approach would present the application of in silicotools in understanding the functional variation from the perspective of structure, evolution, and phenotype. PMID:22190868

Determination of subthalamic nucleus location by quantitative analysis of despiked background neural activity from microelectrode recordings obtained during deep brain stimulation surgery.

PubMed

Danish, Shabbar F; Baltuch, Gordon H; Jaggi, Jurg L; Wong, Stephen

2008-04-01

Microelectrode recording during deep brain stimulation surgery is a useful adjunct for subthalamic nucleus (STN) localization. We hypothesize that information in the nonspike background activity can help identify STN boundaries. We present results from a novel quantitative analysis that accomplishes this goal. Thirteen consecutive microelectrode recordings were retrospectively analyzed. Spikes were removed from the recordings with an automated algorithm. The remaining "despiked" signals were converted via root mean square amplitude and curve length calculations into "feature profile" time series. Subthalamic nucleus boundaries determined by inspection, based on sustained deviations from baseline for each feature profile, were compared against those determined intraoperatively by the clinical neurophysiologist. Feature profile activity within STN exhibited a sustained rise in 10 of 13 tracks (77%). The sensitivity of STN entry was 60% and 90% for curve length and root mean square amplitude, respectively, when agreement within 0.5 mm of the neurophysiologist's prediction was used. Sensitivities were 70% and 100% for 1 mm accuracy. Exit point sensitivities were 80% and 90% for both features within 0.5 mm and 1.0 mm, respectively. Reproducible activity patterns in deep brain stimulation microelectrode recordings can allow accurate identification of STN boundaries. Quantitative analyses of this type may provide useful adjunctive information for electrode placement in deep brain stimulation surgery.

Automatic Identification of Mobile and Rigid Substructures in Molecular Dynamics Simulations and Fractional Structural Fluctuation Analysis

PubMed Central

Martínez, Leandro

2015-01-01

The analysis of structural mobility in molecular dynamics plays a key role in data interpretation, particularly in the simulation of biomolecules. The most common mobility measures computed from simulations are the Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuations (RMSF) of the structures. These are computed after the alignment of atomic coordinates in each trajectory step to a reference structure. This rigid-body alignment is not robust, in the sense that if a small portion of the structure is highly mobile, the RMSD and RMSF increase for all atoms, resulting possibly in poor quantification of the structural fluctuations and, often, to overlooking important fluctuations associated to biological function. The motivation of this work is to provide a robust measure of structural mobility that is practical, and easy to interpret. We propose a Low-Order-Value-Optimization (LOVO) strategy for the robust alignment of the least mobile substructures in a simulation. These substructures are automatically identified by the method. The algorithm consists of the iterative superposition of the fraction of structure displaying the smallest displacements. Therefore, the least mobile substructures are identified, providing a clearer picture of the overall structural fluctuations. Examples are given to illustrate the interpretative advantages of this strategy. The software for performing the alignments was named MDLovoFit and it is available as free-software at: http://leandro.iqm.unicamp.br/mdlovofit PMID:25816325

MDplot: Visualise Molecular Dynamics

PubMed Central

Margreitter, Christian; Oostenbrink, Chris

2017-01-01

The MDplot package provides plotting functions to allow for automated visualisation of molecular dynamics simulation output. It is especially useful in cases where the plot generation is rather tedious due to complex file formats or when a large number of plots are generated. The graphs that are supported range from those which are standard, such as RMsD/RMsF (root-mean-square deviation and root-mean-square fluctuation, respectively) to less standard, such as thermodynamic integration analysis and hydrogen bond monitoring over time. All told, they address many commonly used analyses. In this article, we set out the MDplot package′s functions, give examples of the function calls, and show the associated plots. Plotting and data parsing is separated in all cases, i.e. the respective functions can be used independently. Thus, data manipulation and the integration of additional file formats is fairly easy. Currently, the loading functions support GROMOS, GROMACS, and AMBER file formats. Moreover, we also provide a Bash interface that allows simple embedding of MDplot into Bash scripts as the final analysis step. Availability The package can be obtained in the latest major version from CRAN (https://cran.r-project.org/package=MDplot) or in the most recent version from the project′s GitHub page at https://github.com/MDplot/MDplot, where feedback is also most welcome. MDplot is published under the GPL-3 license. PMID:28845302

Exploring Protein Stability by Comparative Molecular Dynamics Simulations of Homologous Hyperthermophilic, Mesophilic, and Psychrophilic Proteins.

PubMed

Khan, Sara; Farooq, Umar; Kurnikova, Maria

2016-11-28

In the present studies, we analyzed the influence of temperature on the stability and dynamics of the α subunit of tryptophan synthase (TRPS) from hyperthermophilic, mesophilic, and psychrophilic homologues at different temperatures by molecular dynamics simulations. Employing different indicators such as root-mean-square deviations, root-mean-square fluctuations, principal component analysis, and free energy landscapes, this study manifests the diverse behavior of these homologues with changes in temperature. Especially, an enhancement in the collective motions, classified as representative motions, is observed at high temperature. Similarly, the criterion for the selection of electrostatic interactions in terms of their life span (duty cycle) has indeed helped in identifying the short- and long-lived electrostatic interactions and how they affect the protein's overall stability at different temperatures. Rigidity and flexibility patterns of the homologous proteins are examined using FIRST software along with the calculation of duty cycles with various threshold limits at different temperatures. Rigid cluster decomposition in TRPS of psychrophilic, mesophilic, and hyperthermophilic origin identifies the flexible and rigid regions in the protein. Early loss of rigidity is observed in mesophilic TRPS via loss of contact between the major fragments of the protein compared with the other homologues. In spite of the high similarity of their three-dimensional structures, the overall responses of the three proteins to varying temperatures are significantly different.

Application of Partial Least Square (PLS) Analysis on Fluorescence Data of 8-Anilinonaphthalene-1-Sulfonic Acid, a Polarity Dye, for Monitoring Water Adulteration in Ethanol Fuel.

PubMed

Kumar, Keshav; Mishra, Ashok Kumar

2015-07-01

Fluorescence characteristic of 8-anilinonaphthalene-1-sulfonic acid (ANS) in ethanol-water mixture in combination with partial least square (PLS) analysis was used to propose a simple and sensitive analytical procedure for monitoring the adulteration of ethanol by water. The proposed analytical procedure was found to be capable of detecting even small adulteration level of ethanol by water. The robustness of the procedure is evident from the statistical parameters such as square of correlation coefficient (R(2)), root mean square of calibration (RMSEC) and root mean square of prediction (RMSEP) that were found to be well with in the acceptable limits.

Quantified Choice of Root-Mean-Square Errors of Approximation for Evaluation and Power Analysis of Small Differences between Structural Equation Models

ERIC Educational Resources Information Center

Li, Libo; Bentler, Peter M.

2011-01-01

MacCallum, Browne, and Cai (2006) proposed a new framework for evaluation and power analysis of small differences between nested structural equation models (SEMs). In their framework, the null and alternative hypotheses for testing a small difference in fit and its related power analyses were defined by some chosen root-mean-square error of…

High-resolution modeling of antibody structures by a combination of bioinformatics, expert knowledge, and molecular simulations.

PubMed

Shirai, Hiroki; Ikeda, Kazuyoshi; Yamashita, Kazuo; Tsuchiya, Yuko; Sarmiento, Jamica; Liang, Shide; Morokata, Tatsuaki; Mizuguchi, Kenji; Higo, Junichi; Standley, Daron M; Nakamura, Haruki

2014-08-01

In the second antibody modeling assessment, we used a semiautomated template-based structure modeling approach for 11 blinded antibody variable region (Fv) targets. The structural modeling method involved several steps, including template selection for framework and canonical structures of complementary determining regions (CDRs), homology modeling, energy minimization, and expert inspection. The submitted models for Fv modeling in Stage 1 had the lowest average backbone root mean square deviation (RMSD) (1.06 Å). Comparison to crystal structures showed the most accurate Fv models were generated for 4 out of 11 targets. We found that the successful modeling in Stage 1 mainly was due to expert-guided template selection for CDRs, especially for CDR-H3, based on our previously proposed empirical method (H3-rules) and the use of position specific scoring matrix-based scoring. Loop refinement using fragment assembly and multicanonical molecular dynamics (McMD) was applied to CDR-H3 loop modeling in Stage 2. Fragment assembly and McMD produced putative structural ensembles with low free energy values that were scored based on the OSCAR all-atom force field and conformation density in principal component analysis space, respectively, as well as the degree of consensus between the two sampling methods. The quality of 8 out of 10 targets improved as compared with Stage 1. For 4 out of 10 Stage-2 targets, our method generated top-scoring models with RMSD values of less than 1 Å. In this article, we discuss the strengths and weaknesses of our approach as well as possible directions for improvement to generate better predictions in the future. © 2014 Wiley Periodicals, Inc.

Insights on the structural perturbations in human MTHFR Ala222Val mutant by protein modeling and molecular dynamics.

PubMed

Abhinand, P A; Shaikh, Faraz; Bhakat, Soumendranath; Radadiya, Ashish; Bhaskar, L V K S; Shah, Anamik; Ragunath, P K

2016-01-01

Methylenetetrahydrofolate reductase (MTHFR) protein catalyzes the only biochemical reaction which produces methyltetrahydrofolate, the active form of folic acid essential for several molecular functions. The Ala222Val polymorphism of human MTHFR encodes a thermolabile protein associated with increased risk of neural tube defects and cardiovascular disease. Experimental studies have shown that the mutation does not affect the kinetic properties of MTHFR, but inactivates the protein by increasing flavin adenine dinucleotide (FAD) loss. The lack of completely solved crystal structure of MTHFR is an impediment in understanding the structural perturbations caused by the Ala222Val mutation; computational modeling provides a suitable alternative. The three-dimensional structure of human MTHFR protein was obtained through homology modeling, by taking the MTHFR structures from Escherichia coli and Thermus thermophilus as templates. Subsequently, the modeled structure was docked with FAD using Glide, which revealed a very good binding affinity, authenticated by a Glide XP score of -10.3983 (kcal mol(-1)). The MTHFR was mutated by changing Alanine 222 to Valine. The wild-type MTHFR-FAD complex and the Ala222Val mutant MTHFR-FAD complex were subjected to molecular dynamics simulation over 50 ns period. The average difference in backbone root mean square deviation (RMSD) between wild and mutant variant was found to be ~.11 Å. The greater degree of fluctuations in the mutant protein translates to increased conformational stability as a result of mutation. The FAD-binding ability of the mutant MTHFR was also found to be significantly lowered as a result of decreased protein grip caused by increased conformational flexibility. The study provides insights into the Ala222Val mutation of human MTHFR that induces major conformational changes in the tertiary structure, causing a significant reduction in the FAD-binding affinity.

Sixty-five years of the long march in protein secondary structure prediction: the final stretch?

PubMed Central

Yang, Yuedong; Gao, Jianzhao; Wang, Jihua; Heffernan, Rhys; Hanson, Jack; Paliwal, Kuldip; Zhou, Yaoqi

2018-01-01

Abstract Protein secondary structure prediction began in 1951 when Pauling and Corey predicted helical and sheet conformations for protein polypeptide backbone even before the first protein structure was determined. Sixty-five years later, powerful new methods breathe new life into this field. The highest three-state accuracy without relying on structure templates is now at 82–84%, a number unthinkable just a few years ago. These improvements came from increasingly larger databases of protein sequences and structures for training, the use of template secondary structure information and more powerful deep learning techniques. As we are approaching to the theoretical limit of three-state prediction (88–90%), alternative to secondary structure prediction (prediction of backbone torsion angles and Cα-atom-based angles and torsion angles) not only has more room for further improvement but also allows direct prediction of three-dimensional fragment structures with constantly improved accuracy. About 20% of all 40-residue fragments in a database of 1199 non-redundant proteins have <6 Å root-mean-squared distance from the native conformations by SPIDER2. More powerful deep learning methods with improved capability of capturing long-range interactions begin to emerge as the next generation of techniques for secondary structure prediction. The time has come to finish off the final stretch of the long march towards protein secondary structure prediction. PMID:28040746

Determination of suitable drying curve model for bread moisture loss during baking

NASA Astrophysics Data System (ADS)

Soleimani Pour-Damanab, A. R.; Jafary, A.; Rafiee, S.

2013-03-01

This study presents mathematical modelling of bread moisture loss or drying during baking in a conventional bread baking process. In order to estimate and select the appropriate moisture loss curve equation, 11 different models, semi-theoretical and empirical, were applied to the experimental data and compared according to their correlation coefficients, chi-squared test and root mean square error which were predicted by nonlinear regression analysis. Consequently, of all the drying models, a Page model was selected as the best one, according to the correlation coefficients, chi-squared test, and root mean square error values and its simplicity. Mean absolute estimation error of the proposed model by linear regression analysis for natural and forced convection modes was 2.43, 4.74%, respectively.

Maximum correntropy square-root cubature Kalman filter with application to SINS/GPS integrated systems.

PubMed

Liu, Xi; Qu, Hua; Zhao, Jihong; Yue, Pengcheng

2018-05-31

For a nonlinear system, the cubature Kalman filter (CKF) and its square-root version are useful methods to solve the state estimation problems, and both can obtain good performance in Gaussian noises. However, their performances often degrade significantly in the face of non-Gaussian noises, particularly when the measurements are contaminated by some heavy-tailed impulsive noises. By utilizing the maximum correntropy criterion (MCC) to improve the robust performance instead of traditional minimum mean square error (MMSE) criterion, a new square-root nonlinear filter is proposed in this study, named as the maximum correntropy square-root cubature Kalman filter (MCSCKF). The new filter not only retains the advantage of square-root cubature Kalman filter (SCKF), but also exhibits robust performance against heavy-tailed non-Gaussian noises. A judgment condition that avoids numerical problem is also given. The results of two illustrative examples, especially the SINS/GPS integrated systems, demonstrate the desirable performance of the proposed filter. Copyright © 2018 ISA. Published by Elsevier Ltd. All rights reserved.

Autonomic regulation in fetuses with Congenital Heart Disease

PubMed Central

Siddiqui, Saira; Wilpers, Abigail; Myers, Michael; Nugent, J. David; Fifer, William P.; Williams, Ismée A.

2015-01-01

Background Exposure to antenatal stressors affects autonomic regulation in fetuses. Whether the presence of congenital heart disease (CHD) alters the developmental trajectory of autonomic regulation is not known. Aims/Study Design This prospective observational cohort study aimed to further characterize autonomic regulation in fetuses with CHD; specifically hypoplastic left heart syndrome (HLHS), transposition of the great arteries (TGA), and tetralogy of Fallot (TOF). Subjects From 11/2010 – 11/2012, 92 fetuses were enrolled: 41 controls and 51 with CHD consisting of 19 with HLHS, 12 with TGA, and 20 with TOF. Maternal abdominal fetal electrocardiogram (ECG) recordings were obtained at 3 gestational ages: 19-27 weeks (F1), 28-33 weeks (F2), and 34-38 weeks (F3). Outcome measures Fetal ECG was analyzed for mean heart rate along with 3 measures of autonomic variability of the fetal heart rate: interquartile range, standard deviation, and root mean square of the standard deviation of the heart rate (RMSSD), a measure of parasympathetic activity. Results During F1 and F2 periods, HLHS fetuses demonstrated significantly lower mean HR than controls (p<0.05). Heart rate variability at F3, as measured by standard deviation, interquartile range, and RMSSD was lower in HLHS than controls (p<0.05). Other CHD subgroups showed a similar, though non-significant trend towards lower variability. Conclusions Autonomic regulation in CHD fetuses differs from controls with HLHS fetuses most markedly affected. PMID:25662702

Autonomic regulation in fetuses with congenital heart disease.

PubMed

Siddiqui, Saira; Wilpers, Abigail; Myers, Michael; Nugent, J David; Fifer, William P; Williams, Ismée A

2015-03-01

Exposure to antenatal stressors affects autonomic regulation in fetuses. Whether the presence of congenital heart disease (CHD) alters the developmental trajectory of autonomic regulation is not known. This prospective observational cohort study aimed to further characterize autonomic regulation in fetuses with CHD; specifically hypoplastic left heart syndrome (HLHS), transposition of the great arteries (TGA), and tetralogy of Fallot (TOF). From 11/2010 to 11/2012, 92 fetuses were enrolled: 41 controls and 51 with CHD consisting of 19 with HLHS, 12 with TGA, and 20 with TOF. Maternal abdominal fetal electrocardiogram (ECG) recordings were obtained at 3 gestational ages: 19-27 weeks (F1), 28-33 weeks (F2), and 34-38 weeks (F3). Fetal ECG was analyzed for mean heart rate along with 3 measures of autonomic variability of the fetal heart rate: interquartile range, standard deviation, and root mean square of the standard deviation of the heart rate (RMSSD), a measure of parasympathetic activity. During F1 and F2 periods, HLHS fetuses demonstrated significantly lower mean HR than controls (p<0.05). Heart rate variability at F3, as measured by standard deviation, interquartile range, and RMSSD was lower in HLHS than controls (p<0.05). Other CHD subgroups showed a similar, though non-significant trend towards lower variability. Autonomic regulation in CHD fetuses differs from controls, with HLHS fetuses most markedly affected. Copyright © 2015 Elsevier Ltd. All rights reserved.

Inferences on hydrogen bond networks in water from isopermitive frequency investigations.

PubMed

Geethu, P M; Ranganathan, Venketesh T; Satapathy, Dillip K Kumar

2018-06-26

Intermolecular hydrogen bonds play a crucial role in determining the unique characteristics of liquid water. We present low-frequency (1 Hz - 40 MHz) dielectric spectroscopic investigations on water in the presence and absence of added solutes at different temperatures from 10°C to 60°C. The intersection points of temperature dependent permittivity contours at the vicinity of isopermitive frequency (IPF) in water are recorded and its properties are presumed to be related to the extent of hydrogen bond networks in water. IPF is defined as the frequency at which the relative permittivity of water is almost independent of temperature. The set of intersection points of temperature dependent permittivity contours at the vicinity of IPF are characterized by the mean (M_IPF) and root-mean-square deviation/standard deviation (σ_IPF ) associated with IPF. The tunability of M_IPF by the addition of NaCl salt emphasizes the strong correlation between the concentration of ions in water and the M_IPF . The σ_IPF is surmised to be related to the orientational correlations of water dipoles as well as to the intermolecular hydrogen bond networks in water. Further, alterations in σ_IPF is observed with the addition of kosmotropic and chaotropic solutes into water and are thought to arise due to the restructuring of hydrogen bond networks in water in presence of added solutes. Notably, the solute induced reconfiguration of hydrogen bond networks in water or often-discussed structure making/breaking effects of the added solutes in water can be inferred, albeit qualitatively, by examining the M_IPF and σ_IPF. Further, the Gaussian deconvoluted OH-stretching modes present in the Raman Spectra of water and aqueous solutions of IPA and DMF strongly endorses the structural rearrangements occurring in water in presence of kosmotropes and chaotropes and are in-line with the results derived from the root-mean-square deviation in IPF. . © 2018 IOP Publishing Ltd.

a New Phenomenological Formula for Ground-State Binding Energies

NASA Astrophysics Data System (ADS)

Gangopadhyay, G.

A phenomenological formula based on liquid drop model has been proposed for ground-state binding energies of nuclei. The effect due to bunching of single particle levels has been incorporated through a term resembling the one-body Hamiltonian. The effect of n-p interaction has been included through a function of valence nucleons. A total of 50 parameters has been used in the present calculation. The root mean square (r.m.s.) deviation for the binding energy values for 2140 nuclei comes out to be 0.376 MeV, and that for 1091 alpha decay energies is 0.284 MeV. The correspondence with the conventional liquid drop model is discussed.

Monodisperse core-shell particles composed of magnetite and dye-functionalized mesoporous silica

NASA Astrophysics Data System (ADS)

Eurov, D. A.; Kurdyukov, D. A.; Medvedev, A. V.; Kirilenko, D. A.; Yakovlev, D. R.; Golubev, V. G.

2017-08-01

Hybrid particles with a core-shell structure have been obtained in the form of monodisperse spherical mesoporous silica particles filled with magnetite and covered with a mesoporous silica shell functionalized with a luminescent dye. The particles have a small root-mean-square size deviation (at most 10%), possess a specific surface area and specific pore volume of up to 250 m2/g and 0.15 cm3/g, respectively, and exhibit visible luminescence peaked at a wavelength of 530 nm. The particles can be used in diagnostics of cancerous diseases, serving simultaneously for therapeutic (magnetic hyperthermia and targeted drug delivery) and diagnostic (contrast agent for magnetic-resonance tomography and luminescent marker) purposes.

A statistical evaluation and comparison of VISSR Atmospheric Sounder (VAS) data

NASA Technical Reports Server (NTRS)

Jedlovec, G. J.

1984-01-01

In order to account for the temporal and spatial discrepancies between the VAS and rawinsonde soundings, the rawinsonde data were adjusted to a common hour of release where the new observation time corresponded to the satellite scan time. Both the satellite and rawinsonde observations of the basic atmospheric parameters (T Td, and Z) were objectively analyzed to a uniform grid maintaining the same mesoscale structure in each data set. The performance of each retrieval algorithm in producing accurate and representative soundings was evaluated using statistical parameters such as the mean, standard deviation, and root mean square of the difference fields for each parameter and grid level. Horizontal structure was also qualitatively evaluated by examining atmospheric features on constant pressure surfaces. An analysis of the vertical structure of the atmosphere were also performed by looking at colocated and grid mean vertical profiles of both the satellite and rawinsonde data sets. Highlights of these results are presented.

A comparative study of satellite estimation for solar insolation in Albania with ground measurements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mitrushi, Driada, E-mail: driadamitrushi@yahoo.com; Berberi, Pëllumb, E-mail: pellumb.berberi@gmail.com; Muda, Valbona, E-mail: vmuda@hotmail.com

The main objective of this study is to compare data provided by Database of NASA with available ground data for regions covered by national meteorological net NASA estimates that their measurements of average daily solar radiation have a root-mean-square deviation RMSD error of 35 W/m{sup 2} (roughly 20% inaccuracy). Unfortunately valid data from meteorological stations for regions of interest are quite rare in Albania. In these cases, use of Solar Radiation Database of NASA would be a satisfactory solution for different case studies. Using a statistical method allows to determine most probable margins between to sources of data. Comparison of meanmore » insulation data provided by NASA with ground data of mean insulation provided by meteorological stations show that ground data for mean insolation results, in all cases, to be underestimated compared with data provided by Database of NASA. Converting factor is 1.149.« less

Apoprotein Structure and Metal Binding Characterization of a de Novo Designed Peptide, α3DIV, that Sequesters Toxic Heavy Metals.

PubMed

Plegaria, Jefferson S; Dzul, Stephen P; Zuiderweg, Erik R P; Stemmler, Timothy L; Pecoraro, Vincent L

2015-05-12

De novo protein design is a biologically relevant approach that provides a novel process in elucidating protein folding and modeling the metal centers of metalloproteins in a completely unrelated or simplified fold. An integral step in de novo protein design is the establishment of a well-folded scaffold with one conformation, which is a fundamental characteristic of many native proteins. Here, we report the NMR solution structure of apo α3DIV at pH 7.0, a de novo designed three-helix bundle peptide containing a triscysteine motif (Cys18, Cys28, and Cys67) that binds toxic heavy metals. The structure comprises 1067 NOE restraints derived from multinuclear multidimensional NOESY, as well as 138 dihedral angles (ψ, φ, and χ1). The backbone and heavy atoms of the 20 lowest energy structures have a root mean square deviation from the mean structure of 0.79 (0.16) Å and 1.31 (0.15) Å, respectively. When compared to the parent structure α3D, the substitution of Leu residues to Cys enhanced the α-helical content of α3DIV while maintaining the same overall topology and fold. In addition, solution studies on the metalated species illustrated metal-induced stability. An increase in the melting temperatures was observed for Hg(II), Pb(II), or Cd(II) bound α3DIV by 18-24 °C compared to its apo counterpart. Further, the extended X-ray absorption fine structure analysis on Hg(II)-α3DIV produced an average Hg(II)-S bond length at 2.36 Å, indicating a trigonal T-shaped coordination environment. Overall, the structure of apo α3DIV reveals an asymmetric distorted triscysteine metal binding site, which offers a model for native metalloregulatory proteins with thiol-rich ligands that function in regulating toxic heavy metals, such as ArsR, CadC, MerR, and PbrR.

Accelerometer Data Analysis and Presentation Techniques

NASA Technical Reports Server (NTRS)

Rogers, Melissa J. B.; Hrovat, Kenneth; McPherson, Kevin; Moskowitz, Milton E.; Reckart, Timothy

1997-01-01

The NASA Lewis Research Center's Principal Investigator Microgravity Services project analyzes Orbital Acceleration Research Experiment and Space Acceleration Measurement System data for principal investigators of microgravity experiments. Principal investigators need a thorough understanding of data analysis techniques so that they can request appropriate analyses to best interpret accelerometer data. Accelerometer data sampling and filtering is introduced along with the related topics of resolution and aliasing. Specific information about the Orbital Acceleration Research Experiment and Space Acceleration Measurement System data sampling and filtering is given. Time domain data analysis techniques are discussed and example environment interpretations are made using plots of acceleration versus time, interval average acceleration versus time, interval root-mean-square acceleration versus time, trimmean acceleration versus time, quasi-steady three dimensional histograms, and prediction of quasi-steady levels at different locations. An introduction to Fourier transform theory and windowing is provided along with specific analysis techniques and data interpretations. The frequency domain analyses discussed are power spectral density versus frequency, cumulative root-mean-square acceleration versus frequency, root-mean-square acceleration versus frequency, one-third octave band root-mean-square acceleration versus frequency, and power spectral density versus frequency versus time (spectrogram). Instructions for accessing NASA Lewis Research Center accelerometer data and related information using the internet are provided.

External apical root resorption in maxillary root-filled incisors after orthodontic treatment: a split-mouth design study.

PubMed

Llamas-Carreras, José María; Amarilla, Almudena; Espinar-Escalona, Eduardo; Castellanos-Cosano, Lizett; Martín-González, Jenifer; Sánchez-Domínguez, Benito; López-Frías, Francisco Javier

2012-05-01

The purpose of this study was to compare, in a split mouth design, the external apical root resorption (EARR) associated with orthodontic treatment in root-filled maxillary incisors and their contralateral teeth with vital pulps. The study sample consisted of 38 patients (14 males and 24 females), who had one root-filled incisor before completion of multiband/bracket orthodontic therapy for at least 1 year. For each patient, digital panoramic radiographs taken before and after orthodontic treatment were used to determine the root resortion and the proportion of external root resorption (PRR), defined as the ratio between the root resorption in the endodontically treated incisor and that in its contralateral incisor with a vital pulp. The student's t-test, chi-square test and logistic regression analysis were used to determine statistical significance. There was no statistically significant difference (p > 0.05) between EARR in vital teeth (1.1 ± 1.0 mm) and endodontically treated incisors (1.1 ± 0.8 mm). Twenty-six patients (68.4%) showed greater resorption of the endodontically treated incisor than its homolog vital tooth (p > 0.05). The mean and standard deviation of PPR were 1.0 ± 0.2. Multivariate logistic regression suggested that PRR does not correlate with any of the variables analyzed. There was no significant difference in the amount or severity of external root resorption during orthodontic movement between root-filled incisors and their contralateral teeth with vital pulps.

Improvement of near infrared spectroscopic (NIRS) analysis of caffeine in roasted Arabica coffee by variable selection method of stability competitive adaptive reweighted sampling (SCARS).

PubMed

Zhang, Xuan; Li, Wei; Yin, Bin; Chen, Weizhong; Kelly, Declan P; Wang, Xiaoxin; Zheng, Kaiyi; Du, Yiping

2013-10-01

Coffee is the most heavily consumed beverage in the world after water, for which quality is a key consideration in commercial trade. Therefore, caffeine content which has a significant effect on the final quality of the coffee products requires to be determined fast and reliably by new analytical techniques. The main purpose of this work was to establish a powerful and practical analytical method based on near infrared spectroscopy (NIRS) and chemometrics for quantitative determination of caffeine content in roasted Arabica coffees. Ground coffee samples within a wide range of roasted levels were analyzed by NIR, meanwhile, in which the caffeine contents were quantitative determined by the most commonly used HPLC-UV method as the reference values. Then calibration models based on chemometric analyses of the NIR spectral data and reference concentrations of coffee samples were developed. Partial least squares (PLS) regression was used to construct the models. Furthermore, diverse spectra pretreatment and variable selection techniques were applied in order to obtain robust and reliable reduced-spectrum regression models. Comparing the respective quality of the different models constructed, the application of second derivative pretreatment and stability competitive adaptive reweighted sampling (SCARS) variable selection provided a notably improved regression model, with root mean square error of cross validation (RMSECV) of 0.375 mg/g and correlation coefficient (R) of 0.918 at PLS factor of 7. An independent test set was used to assess the model, with the root mean square error of prediction (RMSEP) of 0.378 mg/g, mean relative error of 1.976% and mean relative standard deviation (RSD) of 1.707%. Thus, the results provided by the high-quality calibration model revealed the feasibility of NIR spectroscopy for at-line application to predict the caffeine content of unknown roasted coffee samples, thanks to the short analysis time of a few seconds and non-destructive advantages of NIRS. Copyright © 2013 Elsevier B.V. All rights reserved.

Improvement of near infrared spectroscopic (NIRS) analysis of caffeine in roasted Arabica coffee by variable selection method of stability competitive adaptive reweighted sampling (SCARS)

NASA Astrophysics Data System (ADS)

Zhang, Xuan; Li, Wei; Yin, Bin; Chen, Weizhong; Kelly, Declan P.; Wang, Xiaoxin; Zheng, Kaiyi; Du, Yiping

2013-10-01

Coffee is the most heavily consumed beverage in the world after water, for which quality is a key consideration in commercial trade. Therefore, caffeine content which has a significant effect on the final quality of the coffee products requires to be determined fast and reliably by new analytical techniques. The main purpose of this work was to establish a powerful and practical analytical method based on near infrared spectroscopy (NIRS) and chemometrics for quantitative determination of caffeine content in roasted Arabica coffees. Ground coffee samples within a wide range of roasted levels were analyzed by NIR, meanwhile, in which the caffeine contents were quantitative determined by the most commonly used HPLC-UV method as the reference values. Then calibration models based on chemometric analyses of the NIR spectral data and reference concentrations of coffee samples were developed. Partial least squares (PLS) regression was used to construct the models. Furthermore, diverse spectra pretreatment and variable selection techniques were applied in order to obtain robust and reliable reduced-spectrum regression models. Comparing the respective quality of the different models constructed, the application of second derivative pretreatment and stability competitive adaptive reweighted sampling (SCARS) variable selection provided a notably improved regression model, with root mean square error of cross validation (RMSECV) of 0.375 mg/g and correlation coefficient (R) of 0.918 at PLS factor of 7. An independent test set was used to assess the model, with the root mean square error of prediction (RMSEP) of 0.378 mg/g, mean relative error of 1.976% and mean relative standard deviation (RSD) of 1.707%. Thus, the results provided by the high-quality calibration model revealed the feasibility of NIR spectroscopy for at-line application to predict the caffeine content of unknown roasted coffee samples, thanks to the short analysis time of a few seconds and non-destructive advantages of NIRS.

Percentage depth dose calculation accuracy of model based algorithms in high energy photon small fields through heterogeneous media and comparison with plastic scintillator dosimetry.

PubMed

Alagar, Ananda Giri Babu; Mani, Ganesh Kadirampatti; Karunakaran, Kaviarasu

2016-01-08

Small fields smaller than 4 × 4 cm2 are used in stereotactic and conformal treatments where heterogeneity is normally present. Since dose calculation accuracy in both small fields and heterogeneity often involves more discrepancy, algorithms used by treatment planning systems (TPS) should be evaluated for achieving better treatment results. This report aims at evaluating accuracy of four model-based algorithms, X-ray Voxel Monte Carlo (XVMC) from Monaco, Superposition (SP) from CMS-Xio, AcurosXB (AXB) and analytical anisotropic algorithm (AAA) from Eclipse are tested against the measurement. Measurements are done using Exradin W1 plastic scintillator in Solid Water phantom with heterogeneities like air, lung, bone, and aluminum, irradiated with 6 and 15 MV photons of square field size ranging from 1 to 4 cm2. Each heterogeneity is introduced individually at two different depths from depth-of-dose maximum (Dmax), one setup being nearer and another farther from the Dmax. The central axis percentage depth-dose (CADD) curve for each setup is measured separately and compared with the TPS algorithm calculated for the same setup. The percentage normalized root mean squared deviation (%NRMSD) is calculated, which represents the whole CADD curve's deviation against the measured. It is found that for air and lung heterogeneity, for both 6 and 15 MV, all algorithms show maximum deviation for field size 1 × 1 cm2 and gradually reduce when field size increases, except for AAA. For aluminum and bone, all algorithms' deviations are less for 15 MV irrespective of setup. In all heterogeneity setups, 1 × 1 cm2 field showed maximum deviation, except in 6MV bone setup. All algorithms in the study, irrespective of energy and field size, when any heterogeneity is nearer to Dmax, the dose deviation is higher compared to the same heterogeneity far from the Dmax. Also, all algorithms show maximum deviation in lower-density materials compared to high-density materials.

Deviations of Mesial Root Canals of Mandibular First Molar Teeth at the Apical Third: A Micro-computed Tomographic Study.

PubMed

Keles, Ali; Keskin, Cangül

2018-06-01

The present study aimed to quantitatively analyze apical foramen deviations of mesial root canals of mandibular first molar teeth by means of micro-computed tomographic (micro-CT) imaging. Micro-CT images of the mesial roots of 109 mandibular first molar teeth with independent mesiobuccal (MB) and mesiolingual (ML) root canals were analyzed. The deviations of the apical foramina of the MB, ML, and middle mesial root canals from the anatomic apex were measured. The vertical distance between the apical foramina of each mesial root canal in relation to each other was also calculated. The distances from the apical foramina of the MB, ML, and middle mesial root canals to the anatomic apex of the mesial root were up to 2.51 mm, 3.21 mm, and 5.67 mm, respectively. There was no significant difference between the deviations of MB and ML root canals from each other (P > .05). The middle mesial root canal showed the greatest deviation compared with the MB and ML canals (P < .05). The apical foramina of mesial root canals of mandibular first molar teeth showed greater variations from each other and anatomic apices than previously reported. Clinically, the use of electronic apex locators for the detection of minor apical foramen of each mesial root canal is of the utmost important. Copyright © 2018 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

Application of Visible and Near-Infrared Hyperspectral Imaging to Determine Soluble Protein Content in Oilseed Rape Leaves

PubMed Central

Zhang, Chu; Liu, Fei; Kong, Wenwen; He, Yong

2015-01-01

Visible and near-infrared hyperspectral imaging covering spectral range of 380–1030 nm as a rapid and non-destructive method was applied to estimate the soluble protein content of oilseed rape leaves. Average spectrum (500–900 nm) of the region of interest (ROI) of each sample was extracted, and four samples out of 128 samples were defined as outliers by Monte Carlo-partial least squares (MCPLS). Partial least squares (PLS) model using full spectra obtained dependable performance with the correlation coefficient (rp) of 0.9441, root mean square error of prediction (RMSEP) of 0.1658 mg/g and residual prediction deviation (RPD) of 2.98. The weighted regression coefficient (Bw), successive projections algorithm (SPA) and genetic algorithm-partial least squares (GAPLS) selected 18, 15, and 16 sensitive wavelengths, respectively. SPA-PLS model obtained the best performance with rp of 0.9554, RMSEP of 0.1538 mg/g and RPD of 3.25. Distribution of protein content within the rape leaves were visualized and mapped on the basis of the SPA-PLS model. The overall results indicated that hyperspectral imaging could be used to determine and visualize the soluble protein content of rape leaves. PMID:26184198

Spiral tracing on a touchscreen is influenced by age, hand, implement, and friction.

PubMed

Heintz, Brittany D; Keenan, Kevin G

2018-01-01

Dexterity impairments are well documented in older adults, though it is unclear how these influence touchscreen manipulation. This study examined age-related differences while tracing on high- and low-friction touchscreens using the finger or stylus. 26 young and 24 older adults completed an Archimedes spiral tracing task on a touchscreen mounted on a force sensor. Root mean square error was calculated to quantify performance. Root mean square error increased by 29.9% for older vs. young adults using the fingertip, but was similar to young adults when using the stylus. Although other variables (e.g., touchscreen usage, sensation, and reaction time) differed between age groups, these variables were not related to increased error in older adults while using their fingertip. Root mean square error also increased on the low-friction surface for all subjects. These findings suggest that utilizing a stylus and increasing surface friction may improve touchscreen use in older adults.

Influence of Axial Load on Electromechanical Impedance (EMI) of Embedded Piezoceramic Transducers in Steel Fiber Concrete.

PubMed

Wang, Zhijie; Chen, Dongdong; Zheng, Liqiong; Huo, Linsheng; Song, Gangbing

2018-06-01

With the advantages of high tensile, bending, and shear strength, steel fiber concrete structures have been widely used in civil engineering. The health monitoring of concrete structures, including steel fiber concrete structures, receives increasing attention, and the Electromechanical Impedance (EMI)-based method is commonly used. Structures are often subject to changing axial load and ignoring the effect of axial forces may introduce error to Structural Health Monitoring (SHM), including the EMI-based method. However, many of the concrete structure monitoring algorithms do not consider the effects of axial loading. To investigate the influence of axial load on the EMI of a steel fiber concrete structure, concrete specimens with different steel fiber content (0, 30, 60, 90, 120) (kg/m³) were casted and the Lead Zirconate Titanate (PZT)-based Smart Aggregate (SA) was used as the EMI sensor. During tests, the step-by-step loading procedure was applied on different steel fiber content specimens, and the electromechanical impedance values were measured. The Normalized root-mean-square deviation Index (NI) was developed to analyze the EMI information and evaluate the test results. The results show that the normalized root-mean-square deviation index increases with the increase of the axial load, which clearly demonstrates the influence of axial load on the EMI values for steel fiber concrete and this influence should be considered during a monitoring or damage detection procedure if the axial load changes. In addition, testing results clearly reveal that the steel fiber content, often at low mass and volume percentage, has no obvious influence on the PZT's EMI values. Furthermore, experiments to test the repeatability of the proposed method were conducted. The repeating test results show that the EMI-based indices are repeatable and there is a great linearity between the NI and the applied loading.

Analysis of Twenty-Two Performance Properties of Diesel, Gasoline, and Jet Fuels Using a Field-Portable Near-Infrared (NIR) Analyzer.

PubMed

Brouillette, Carl; Smith, Wayne; Shende, Chetan; Gladding, Zack; Farquharson, Stuart; Morris, Robert E; Cramer, Jeffrey A; Schmitigal, Joel

2016-05-01

The change in custody of fuel shipments at depots, pipelines, and ports could benefit from an analyzer that could rapidly verify that properties are within specifications. To meet this need, the design requirements for a fuel analyzer based on near-infrared (NIR) spectroscopy, such as spectral region and resolution, were examined. It was found that the 1000 to 1600 nm region, containing the second CH overtone and combination vibrational modes of hydrocarbons, provided the best near-infrared to fuel property correlations when path length was taken into account, whereas 4 cm(-1) resolution provided only a modest improvement compared to 16 cm(-1) resolution when four or more latent variables were used. Based on these results, a field-portable near-infrared fuel analyzer was built that employed an incandescent light source, sample compartment optics to hold 2 mL glass sample vials with ∼1 cm path length, a transmission grating, and a 256 channel InGaAs detector that measured the above stated wavelength range with 5-6 nm (∼32 cm(-1)) resolution. The analyzer produced high signal-to-noise ratio (SNR) spectra of samples in 5 s. Twenty-two property correlation models were developed for diesel, gasoline, and jet fuels with root mean squared error of correlation - cross-validated values that compared favorably to corresponding ASTM reproducibility values. The standard deviations of predicted properties for repeat measurements at 4, 24, and 38℃ were often better than ASTM documented repeatability values. The analyzer and diesel property models were tested by measuring seven diesel samples at a local ASTM certification laboratory. The standard deviations between the analyzer determined values and the ASTM measured values for these samples were generally better than the model root mean squared error of correlation-cross-validated values for each property. © The Author(s) 2016.

Three-dimensional (3D) structure prediction of the American and African oil-palms β-ketoacyl-[ACP] synthase-II protein by comparative modelling

PubMed Central

Wang, Edina; Chinni, Suresh; Bhore, Subhash Janardhan

2014-01-01

Background: The fatty-acid profile of the vegetable oils determines its properties and nutritional value. Palm-oil obtained from the African oil-palm [Elaeis guineensis Jacq. (Tenera)] contains 44% palmitic acid (C16:0), but, palm-oil obtained from the American oilpalm [Elaeis oleifera] contains only 25% C16:0. In part, the b-ketoacyl-[ACP] synthase II (KASII) [EC: 2.3.1.179] protein is responsible for the high level of C16:0 in palm-oil derived from the African oil-palm. To understand more about E. guineensis KASII (EgKASII) and E. oleifera KASII (EoKASII) proteins, it is essential to know its structures. Hence, this study was undertaken. Objective: The objective of this study was to predict three-dimensional (3D) structure of EgKASII and EoKASII proteins using molecular modelling tools. Materials and Methods: The amino-acid sequences for KASII proteins were retrieved from the protein database of National Center for Biotechnology Information (NCBI), USA. The 3D structures were predicted for both proteins using homology modelling and ab-initio technique approach of protein structure prediction. The molecular dynamics (MD) simulation was performed to refine the predicted structures. The predicted structure models were evaluated and root mean square deviation (RMSD) and root mean square fluctuation (RMSF) values were calculated. Results: The homology modelling showed that EgKASII and EoKASII proteins are 78% and 74% similar with Streptococcus pneumonia KASII and Brucella melitensis KASII, respectively. The EgKASII and EoKASII structures predicted by using ab-initio technique approach shows 6% and 9% deviation to its structures predicted by homology modelling, respectively. The structure refinement and validation confirmed that the predicted structures are accurate. Conclusion: The 3D structures for EgKASII and EoKASII proteins were predicted. However, further research is essential to understand the interaction of EgKASII and EoKASII proteins with its substrates. PMID:24748752

Molecular Modeling and Structural Stability of Wild-Type and Mutant CYP51 from Leishmania major: In Vitro and In Silico Analysis of a Laboratory Strain.

PubMed

Keighobadi, Masoud; Emami, Saeed; Lagzian, Milad; Fakhar, Mahdi; Rafiei, Alireza; Valadan, Reza

2018-03-19

Cutaneous leishmaniasis is a neglected tropical disease and a major public health in the most countries. Leishmania major is the most common cause of cutaneous leishmaniasis. In the Leishmania parasites, sterol 14α-demethylase (CYP51), which is involved in the biosynthesis of sterols, has been identified as an attractive target for development of new therapeutic agents. In this study, the sequence and structure of CYP51 in a laboratory strain (MRHO/IR/75/ER) of L. major were determined and compared to the wild-type strain. The results showed 19 mutations including seven non-synonymous and 12 synonymous ones in the CYP51 sequence of strain MRHO/IR/75/ER. Importantly, an arginine to lysine substitution at position of 474 resulted in destabilization of CYP51 (ΔΔG = 1.17 kcal/mol) in the laboratory strain; however, when the overall effects of all substitutions were evaluated by 100 ns molecular dynamics simulation, the final structure did not show any significant changes ( p -value < 0.05) in stability parameter of the strain MRHO/IR/75/ER compared to the wild-type protein. The energy level for the CYP51 of wild-type and MRHO/IR/75/ER strain were -40,027.1 and -39,706.48 Kcal/mol respectively. The overall Root-mean-square deviation (RMSD) deviation between two proteins was less than 1 Å throughout the simulation and Root-mean-square fluctuation (RMSF) plot also showed no substantial differences between amino acids fluctuation of the both protein. The results also showed that, these mutations were located on the protein periphery that neither interferes with protein folding nor with substrate/inhibitor binding. Therefore, L. major strain MRHO/IR/75/ER is suggested as a suitable laboratory model for studying biological role of CYP51 and inhibitory effects of sterol 14α-demethylase inhibitors.

Three-dimensional (3D) structure prediction of the American and African oil-palms β-ketoacyl-[ACP] synthase-II protein by comparative modelling.

PubMed

Wang, Edina; Chinni, Suresh; Bhore, Subhash Janardhan

2014-01-01

The fatty-acid profile of the vegetable oils determines its properties and nutritional value. Palm-oil obtained from the African oil-palm [Elaeis guineensis Jacq. (Tenera)] contains 44% palmitic acid (C16:0), but, palm-oil obtained from the American oilpalm [Elaeis oleifera] contains only 25% C16:0. In part, the b-ketoacyl-[ACP] synthase II (KASII) [EC: 2.3.1.179] protein is responsible for the high level of C16:0 in palm-oil derived from the African oil-palm. To understand more about E. guineensis KASII (EgKASII) and E. oleifera KASII (EoKASII) proteins, it is essential to know its structures. Hence, this study was undertaken. The objective of this study was to predict three-dimensional (3D) structure of EgKASII and EoKASII proteins using molecular modelling tools. The amino-acid sequences for KASII proteins were retrieved from the protein database of National Center for Biotechnology Information (NCBI), USA. The 3D structures were predicted for both proteins using homology modelling and ab-initio technique approach of protein structure prediction. The molecular dynamics (MD) simulation was performed to refine the predicted structures. The predicted structure models were evaluated and root mean square deviation (RMSD) and root mean square fluctuation (RMSF) values were calculated. The homology modelling showed that EgKASII and EoKASII proteins are 78% and 74% similar with Streptococcus pneumonia KASII and Brucella melitensis KASII, respectively. The EgKASII and EoKASII structures predicted by using ab-initio technique approach shows 6% and 9% deviation to its structures predicted by homology modelling, respectively. The structure refinement and validation confirmed that the predicted structures are accurate. The 3D structures for EgKASII and EoKASII proteins were predicted. However, further research is essential to understand the interaction of EgKASII and EoKASII proteins with its substrates.

[Exploration on Electroencephalogram Mechanism Differences of Negative Emotions Induced by Disgusted and Sad Situation Images].

PubMed

Wang, Xin; Jin, Jingna; Li, Song; Liu, Zhipeng; Yin, Tao

2015-12-01

Evolutionary psychology holds such an opinion that negative situation may threaten survival, trigger avoidance motive and have poor effects on the human-body function and the psychological quality. Both disgusted and sad situations can induce negative emotions. However, differences between the two situations on attention capture and emotion cognition during the emotion induction are still not well known. Typical disgusted and sad situation images were used in the present study to induce two negative emotions, and 15 young students (7 males and 8 females, aged 27 ± 3) were recruited in the experiments. Electroencephalogram of 32 leads was recorded when the subjects were viewing situation images, and event-related potentials (ERP) of all leads were obtained for future analysis. Paired sample t tests were carried out on two ERP signals separately induced by disgusted and sad situation images to get time quantum with significant statistical differences between the two ERP signals. Root-mean-square deviations of two ERP signals during each time quantum were calculated and the brain topographic map based on root-mean-square deviations was drawn to display differences of two ERP signals in spatial. Results showed that differences of ERP signals induced by disgusted and sad situation images were mainly manifested in T1 (120-450 ms) early and T2 (800-1,000 ms) later. During the period of T1, the occipital lobe reflecting attention capture was activated by both disgusted and sad situation images, but the prefrontal cortex reflecting emotion sense was activated only by disgusted situation images. During the period of T2, the prefrontal cortex was activated by both disgusted and sad situation images. However, the parietal lobe was activated only by disgusted situation images, which showed stronger emotional perception. The research results would have enlightenment to deepen understanding of negative emotion and to exploredeep cognitive neuroscience mechanisms of negative emotion induction.

Robust scoring functions for protein-ligand interactions with quantum chemical charge models.

PubMed

Wang, Jui-Chih; Lin, Jung-Hsin; Chen, Chung-Ming; Perryman, Alex L; Olson, Arthur J

2011-10-24

Ordinary least-squares (OLS) regression has been used widely for constructing the scoring functions for protein-ligand interactions. However, OLS is very sensitive to the existence of outliers, and models constructed using it are easily affected by the outliers or even the choice of the data set. On the other hand, determination of atomic charges is regarded as of central importance, because the electrostatic interaction is known to be a key contributing factor for biomolecular association. In the development of the AutoDock4 scoring function, only OLS was conducted, and the simple Gasteiger method was adopted. It is therefore of considerable interest to see whether more rigorous charge models could improve the statistical performance of the AutoDock4 scoring function. In this study, we have employed two well-established quantum chemical approaches, namely the restrained electrostatic potential (RESP) and the Austin-model 1-bond charge correction (AM1-BCC) methods, to obtain atomic partial charges, and we have compared how different charge models affect the performance of AutoDock4 scoring functions. In combination with robust regression analysis and outlier exclusion, our new protein-ligand free energy regression model with AM1-BCC charges for ligands and Amber99SB charges for proteins achieve lowest root-mean-squared error of 1.637 kcal/mol for the training set of 147 complexes and 2.176 kcal/mol for the external test set of 1427 complexes. The assessment for binding pose prediction with the 100 external decoy sets indicates very high success rate of 87% with the criteria of predicted root-mean-squared deviation of less than 2 Å. The success rates and statistical performance of our robust scoring functions are only weakly class-dependent (hydrophobic, hydrophilic, or mixed).

Quantitative analysis of essential oils in perfume using multivariate curve resolution combined with comprehensive two-dimensional gas chromatography.

PubMed

de Godoy, Luiz Antonio Fonseca; Hantao, Leandro Wang; Pedroso, Marcio Pozzobon; Poppi, Ronei Jesus; Augusto, Fabio

2011-08-05

The use of multivariate curve resolution (MCR) to build multivariate quantitative models using data obtained from comprehensive two-dimensional gas chromatography with flame ionization detection (GC×GC-FID) is presented and evaluated. The MCR algorithm presents some important features, such as second order advantage and the recovery of the instrumental response for each pure component after optimization by an alternating least squares (ALS) procedure. A model to quantify the essential oil of rosemary was built using a calibration set containing only known concentrations of the essential oil and cereal alcohol as solvent. A calibration curve correlating the concentration of the essential oil of rosemary and the instrumental response obtained from the MCR-ALS algorithm was obtained, and this calibration model was applied to predict the concentration of the oil in complex samples (mixtures of the essential oil, pineapple essence and commercial perfume). The values of the root mean square error of prediction (RMSEP) and of the root mean square error of the percentage deviation (RMSPD) obtained were 0.4% (v/v) and 7.2%, respectively. Additionally, a second model was built and used to evaluate the accuracy of the method. A model to quantify the essential oil of lemon grass was built and its concentration was predicted in the validation set and real perfume samples. The RMSEP and RMSPD obtained were 0.5% (v/v) and 6.9%, respectively, and the concentration of the essential oil of lemon grass in perfume agreed to the value informed by the manufacturer. The result indicates that the MCR algorithm is adequate to resolve the target chromatogram from the complex sample and to build multivariate models of GC×GC-FID data. Copyright © 2011 Elsevier B.V. All rights reserved.

Desert soil clay content estimation using reflectance spectroscopy preprocessed by fractional derivative

PubMed Central

Tiyip, Tashpolat; Ding, Jianli; Zhang, Dong; Liu, Wei; Wang, Fei; Tashpolat, Nigara

2017-01-01

Effective pretreatment of spectral reflectance is vital to model accuracy in soil parameter estimation. However, the classic integer derivative has some disadvantages, including spectral information loss and the introduction of high-frequency noise. In this paper, the fractional order derivative algorithm was applied to the pretreatment and partial least squares regression (PLSR) was used to assess the clay content of desert soils. Overall, 103 soil samples were collected from the Ebinur Lake basin in the Xinjiang Uighur Autonomous Region of China, and used as data sets for calibration and validation. Following laboratory measurements of spectral reflectance and clay content, the raw spectral reflectance and absorbance data were treated using the fractional derivative order from the 0.0 to the 2.0 order (order interval: 0.2). The ratio of performance to deviation (RPD), determinant coefficients of calibration (Rc2), root mean square errors of calibration (RMSEC), determinant coefficients of prediction (Rp2), and root mean square errors of prediction (RMSEP) were applied to assess the performance of predicting models. The results showed that models built on the fractional derivative order performed better than when using the classic integer derivative. Comparison of the predictive effects of 22 models for estimating clay content, calibrated by PLSR, showed that those models based on the fractional derivative 1.8 order of spectral reflectance (Rc2 = 0.907, RMSEC = 0.425%, Rp2 = 0.916, RMSEP = 0.364%, and RPD = 2.484 ≥ 2.000) and absorbance (Rc2 = 0.888, RMSEC = 0.446%, Rp2 = 0.918, RMSEP = 0.383% and RPD = 2.511 ≥ 2.000) were most effective. Furthermore, they performed well in quantitative estimations of the clay content of soils in the study area. PMID:28934274

Survey of Anatomy and Root Canal Morphology of Maxillary First Molars Regarding Age and Gender in an Iranian Population Using Cone-Beam Computed Tomography

PubMed Central

Naseri, Mandana; Safi, Yaser; Akbarzadeh Baghban, Alireza; Khayat, Akbar; Eftekhar, Leila

2016-01-01

Introduction: The purpose of this study was to investigate the root and canal morphology of maxillary first molars with regards to patients’ age and gender with cone-beam computed tomography (CBCT). Methods and Materials: A total of 149 CBCT scans from 92 (67.1%) female and 57 (31.3%) male patients with mean age of 40.5 years were evaluated. Tooth length, presence of root fusion, number of the roots and canals, canal types based on Vertucci’s classification, deviation of root and apical foramen in coronal and sagittal planes and the correlation of all items with gender and age were recorded. The Mann Whitney U, Kruskal Wallis and Fisher’s exact tests were used to analyze these items. Results: The rate of root fusion was 1.3%. Multiple canals were present in the following frequencies: four canals 78.5%, five canals 11.4% and three canals 10.1%. Additional canal was detected in 86.6% of mesiobuccal roots in which Vertucci’s type VI configuration was the most prevalent followed by type II and I. Type I was the most common one in distobuccal and palatal roots. There was no statistically significant difference in the canal configurations in relation to gender and age as well as the incidence root or canal numbers (P>0.05). The mean tooth length was 19.3 and 20.3 mm in female and male patients, respectively which was statistically significant (P<0.05). Evaluation of root deviation showed that most commonly, a general pattern of straight-distal in the mesiobuccal and straight-straight for distobuccal and palatal roots occurred. In mesiobuccal roots, straight and distal deviations were more dominant in male and female, respectively (P<0.05). The prevalence of apical foramen deviation in mesiobuccal and palatal roots statistically differed with gender. Conclusion: The root and canal configuration of Iranian population showed different features from those of other populations. PMID:27790259

External apical root resorption in maxillary root-filled incisors after orthodontic treatment: A split-mouth design study

PubMed Central

Amarilla, Almudena; Espinar-Escalona, Eduardo; Castellanos-Cosano, Lizett; Martín-González, Jenifer; Sánchez-Domínguez, Benito; López-Frías, Francisco J.

2012-01-01

Introduction: The purpose of this study was to compare, in a split mouth design, the external apical root resorption (EARR) associated with orthodontic treatment in root-filled maxillary incisors and their contralateral teeth with vital pulps. Methodology: The study sample consisted of 38 patients (14 males and 24 females), who had one root-filled incisor before completion of multiband/bracket orthodontic therapy for at least 1 year. For each patient, digital panoramic radiographs taken before and after orthodontic treatment were used to determine the root resortion and the proportion of external root resorption (PRR), defined as the ratio between the root resorption in the endodontically treated incisor and that in its contralateral incisor with a vital pulp. The student’s t-test, chi-square test and logistic regression analysis were used to determine statistical significance. Results: There was no statistically significant difference (p > 0.05) between EARR in vital teeth (1.1 ± 1.0 mm) and endodontically treated incisors (1.1 ± 0.8 mm). Twenty-six patients (68.4%) showed greater resorption of the endodontically treated incisor than its homolog vital tooth (p > 0.05). The mean and standard deviation of PPR were 1.0 ± 0.2. Multivariate logistic regression suggested that PRR does not correlate with any of the variables analyzed. Conclusions: There was no significant difference in the amount or severity of external root resorption during orthodontic movement between root-filled incisors and their contralateral teeth with vital pulps. Key words:Endodontics, orthodontics, root canal treatment, root resorption. PMID:22143731

Mass predictions of atomic nuclei in the infinite nuclear matter model

NASA Astrophysics Data System (ADS)

Nayak, R. C.; Satpathy, L.

2012-07-01

We present here the mass excesses, binding energies, one- and two-neutron, one- and two-proton and α-particle separation energies of 6727 nuclei in the ranges 4≤Z≤120 and 8≤A≤303 calculated in the infinite nuclear matter model. Compared to our predictions of 1999 mass table, the present ones are obtained using larger data base of 2003 mass table of Wapstra and Audi and resorting to higher accuracy in the solutions of the η-differential equations of the INM model. The local energy η's supposed to carry signature of the characteristic properties of nuclei are found to possess the predictive capability. In fact η-systematics reveal new magic numbers in the drip-line regions giving rise to new islands of stability supported by relativistic mean field theoretic calculations. This is a manifestation of a new phenomenon where shell-effect overcomes the instability due to repulsive components of the nucleon-nucleon force broadening the stability peninsula. The two-neutron separation energy-systematics derived from the present mass predictions reveal a general new feature for the existence of islands of inversion in the exotic neutron-rich regions of nuclear landscape, apart from supporting the presently known islands around 31Na and 62Ti. The five global parameters representing the properties of infinite nuclear matter, the surface, the Coulomb and the pairing terms are retained as per our 1999 mass table. The root-mean-square deviation of the present mass-fit to 2198 known masses is 342 keV, while the mean deviation is 1.3 keV, reminiscent of no left-over systematic effects. This is a substantive improvement over our 1999 mass table having rms deviation of 401 keV and mean deviation of 9 keV for 1884 data nuclei.

A comparison of performance of several artificial intelligence methods for predicting the dynamic viscosity of TiO2/SAE 50 nano-lubricant

NASA Astrophysics Data System (ADS)

Hemmat Esfe, Mohammad; Tatar, Afshin; Ahangar, Mohammad Reza Hassani; Rostamian, Hossein

2018-02-01

Since the conventional thermal fluids such as water, oil, and ethylene glycol have poor thermal properties, the tiny solid particles are added to these fluids to increase their heat transfer improvement. As viscosity determines the rheological behavior of a fluid, studying the parameters affecting the viscosity is crucial. Since the experimental measurement of viscosity is expensive and time consuming, predicting this parameter is the apt method. In this work, three artificial intelligence methods containing Genetic Algorithm-Radial Basis Function Neural Networks (GA-RBF), Least Square Support Vector Machine (LS-SVM) and Gene Expression Programming (GEP) were applied to predict the viscosity of TiO2/SAE 50 nano-lubricant with Non-Newtonian power-law behavior using experimental data. The correlation factor (R2), Average Absolute Relative Deviation (AARD), Root Mean Square Error (RMSE), and Margin of Deviation were employed to investigate the accuracy of the proposed models. RMSE values of 0.58, 1.28, and 6.59 and R2 values of 0.99998, 0.99991, and 0.99777 reveal the accuracy of the proposed models for respective GA-RBF, CSA-LSSVM, and GEP methods. Among the developed models, the GA-RBF shows the best accuracy.

On roots and squares - estimation, intuition and creativity

NASA Astrophysics Data System (ADS)

Patkin, Dorit; Gazit, Avikam

2013-12-01

The paper presents findings of a small scale study of a few items related to problem solving with squares and roots, for different teacher groups (pre-service and in-service mathematics teachers: elementary and junior high school). The research participants were asked to explain what would be the units digit of a natural number to be squared in order to obtain a certain units digit as a result. They were also asked to formulate a rule - an algorithm for calculating the square of a 2-digit number which is a multiple of 5. Based on this knowledge and estimation capability, they were required to find, without using calculators, the square roots of given natural numbers. The findings show that most of the participants had only partial intuition regarding the units' digit of a number which is squared when the units' digit of the square is known. At the same time, the participants manifested some evidence of creativity and flow of ideas in identifying the rule for calculating the square of a natural number whose units digit is 5. However, when asked to identify, by means of estimation and based on knowledge from previous items, the square roots of three natural numbers, only few of them managed to find the three roots by estimation.

A root-mean-square pressure fluctuations model for internal flow applications

NASA Technical Reports Server (NTRS)

Chen, Y. S.

1985-01-01

A transport equation for the root-mean-square pressure fluctuations of turbulent flow is derived from the time-dependent momentum equation for incompressible flow. Approximate modeling of this transport equation is included to relate terms with higher order correlations to the mean quantities of turbulent flow. Three empirical constants are introduced in the model. Two of the empirical constants are estimated from homogeneous turbulence data and wall pressure fluctuations measurements. The third constant is determined by comparing the results of large eddy simulations for a plane channel flow and an annulus flow.

Cross-Shore Exchange on Natural Beaches

DTIC Science & Technology

2014-09-01

87   Figure 2.   Wave conditions measured by the ADCP in 13 m water depth of (a) root- mean-square wave height Hrms...horizontal velocity, Umean, measured in the reference level, ∑Tsig,pulse T3−hour ∑Tsig,pulse T3−hour xi (e) local water depth, h, and (f) local root...mean-square wave height normalized by the local water depth, Hrms/h, measured by ADCPin (blue) and ADCPout (red) during the 3HRLTs. Colored lines

Assessing and calibrating the ATR-FTIR approach as a carbonate rock characterization tool

NASA Astrophysics Data System (ADS)

Henry, Delano G.; Watson, Jonathan S.; John, Cédric M.

2017-01-01

ATR-FTIR (attenuated total reflectance Fourier transform infrared) spectroscopy can be used as a rapid and economical tool for qualitative identification of carbonates, calcium sulphates, oxides and silicates, as well as quantitatively estimating the concentration of minerals. Over 200 powdered samples with known concentrations of two, three, four and five phase mixtures were made, then a suite of calibration curves were derived that can be used to quantify the minerals. The calibration curves in this study have an R2 that range from 0.93-0.99, a RMSE (root mean square error) of 1-5 wt.% and a maximum error of 3-10 wt.%. The calibration curves were used on 35 geological samples that have previously been studied using XRD (X-ray diffraction). The identification of the minerals using ATR-FTIR is comparable with XRD and the quantitative results have a RMSD (root mean square deviation) of 14% and 12% for calcite and dolomite respectively when compared to XRD results. ATR-FTIR is a rapid technique (identification and quantification takes < 5 min) that involves virtually no cost if the machine is available. It is a common tool in most analytical laboratories, but it also has the potential to be deployed on a rig for real-time data acquisition of the mineralogy of cores and rock chips at the surface as there is no need for special sample preparation, rapid data collection and easy analysis.

Quantitative comparison of the application accuracy between NDI and IGT tracking systems

NASA Astrophysics Data System (ADS)

Li, Qinghang; Zamorano, Lucia J.; Jiang, Charlie Z. W.; Gong, JianXing; Diaz, Fernando

1999-07-01

The application accuracy is a crucial factor for the stereotactic surgical localization system in which space digitization system is one of the most important part of equipment. In this study we compared the application accuracy of using the OPTOTRAK space digitization system (OPTOTRAK 3020, Northern Digital, Waterloo, CAN) and FlashPoint Model 3000 and 5000 3-D digitizer systems (FlashPoint Model 3000 and 5000, Image Guided Surgery Technology Inc., Boulder, CO 80301, USA) for interactive localization of intracranial lesions. A phantom was mounted with the implantable frameless marker system (Fischer- Leibinger, Freiburg, Germany) which randomly distributed markers on the surface of the phantom. The target point was digitized and the coordinates were recorded and compared with reference points. The differences from the reference points were used as the deviation from the `true point'. The mean square root was calculated to show the sum of vectors. A paired t-test was used to analyze results. The results of the phantom showed that the mean square roots were 0.76 +/- 0.54 mm for the OPTOTRAK system and 1.23 +/- 0.53 mm for FlashPoint Model 3000 3-D digitizer system and 1.00 +/- 0.42 mm for FlashPoint Model 3000 3-D digitizer system in the 1 mm sections of CT scan. This preliminary results showed that there is no significant difference between two tracking systems. Both of them can be used for image guided surgery procedure.

Exploring the structural insights on human laforin mutation K87A in Lafora disease--a molecular dynamics study.

PubMed

Srikumar, P S; Rohini, K

2013-10-01

Lafora disease (LD) is an autosomal recessive, progressive form of myoclonus epilepsy which affects worldwide. LD occurs mainly in countries like southern Europe, northern Africa, South India, and in the Middle East. LD occurs with its onset mainly in teenagers and leads to decline and death within 2 to 10 years. The genes EPM2A and EPM2B are commonly involved in 90 % of LD cases. EPM2A codes for protein laforin which contains an amino terminal carbohydrate binding module (CBM) belonging to the CBM20 family and a carboxy terminal dual specificity phosphatase domain. Mutations in laforin are found to abolish glycogen binding and have been reported in wet lab methods. In order to investigate on structural insights on laforin mutation K81A, we performed molecular dynamics (MD) simulation studies for native and mutant protein. MD simulation results showed loss of stability due to mutation K87A which confirmed the structural reason for conformational changes observed in laforin. The conformational change of mutant laforin was confirmed by analysis using root mean square deviation, root mean square fluctuation, solvent accessibility surface area, radius of gyration, hydrogen bond, and principle component analysis. Our results identified that the flexibility of K87A mutated laforin structure, with replacement of acidic amino acid to aliphatic amino acid in functional CBM domain, have more impact in abolishing glycogen binding that favors LD.

Role of ELA region in auto-activation of mutant KIT receptor: a molecular dynamics simulation insight.

PubMed

Purohit, Rituraj

2014-01-01

KIT receptor is the prime target in gastrointestinal stromal tumor (GISTs) therapy. Second generation inhibitor, Sunitinib, binds to an inactivated conformation of KIT receptor and stabilizes it in order to prevent tumor formation. Here, we investigated the dynamic behavior of wild type and mutant D816H KIT receptor, and emphasized the extended A-loop (EAL) region (805-850) by conducting molecular dynamics simulation (∼100 ns). We analyzed different properties such as root mean square cutoff or deviation, root mean square fluctuation, radius of gyration, solvent-accessible surface area, hydrogen bonding network analysis, and essential dynamics. Apart from this, clustering and cross-correlation matrix approach was used to explore the conformational space of the wild type and mutant EAL region of KIT receptor. Molecular dynamics analysis indicated that mutation (D816H) was able to alter intramolecular hydrogen bonding pattern and affected the structural flexibility of EAL region. Moreover, flexible secondary elements, specially, coil and turns were dominated in EAL region of mutant KIT receptor during simulation. This phenomenon increased the movement of EAL region which in turn helped in shifting the equilibrium towards the active kinase conformation. Our atomic investigation of mutant KIT receptor which emphasized on EAL region provided a better insight into the understanding of Sunitinib resistance mechanism of KIT receptor and would help to discover new therapeutics for KIT-based resistant tumor cells in GIST therapy.

In Silico Molecular Modeling and Docking Studies on Novel Mutants (E229V, H225P and D230C) of the Nucleotide-Binding Domain of Homo sapiens Hsp70.

PubMed

Elengoe, Asita; Hamdan, Salehhuddin

2017-12-01

In this study, we explored the possibility of determining the synergistic interactions between nucleotide-binding domain (NBD) of Homo sapiens heat-shock 70 kDa protein (Hsp70) and E1A 32 kDa of adenovirus serotype 5 motif (PNLVP) in the efficiency of killing of tumor cells in cancer treatment. At present, the protein interaction between NBD and PNLVP motif is still unknown, but believed to enhance the rate of virus replication in tumor cells. Three mutant models (E229V, H225P and D230C) were built and simulated, and their interactions with PNLVP motif were studied. The PNLVP motif showed the binding energy and intermolecular energy values with the novel E229V mutant at -7.32 and -11.2 kcal/mol. The E229V mutant had the highest number of hydrogen bonds (7). Based on the root mean square deviation, root mean square fluctuation, hydrogen bonds, salt bridge, secondary structure, surface-accessible solvent area, potential energy and distance matrices analyses, it was proved that the E229V had the strongest and most stable interaction with the PNLVP motif among all the four protein-ligand complex structures. The knowledge of this protein-ligand complex model would help in designing Hsp70 structure-based drug for cancer therapy.

Dynamic characterization of HLA-B*44 Alleles: A comparative molecular dynamics simulation study.

PubMed

Ozbek, Pemra

2016-06-01

Human Leukocyte Antigens (HLA) are highly polymorphic proteins that play a key role in the immune system. HLA molecule is present on the cell membrane of antigen-presenting cells of the immune system and presents short peptides, originating from the proteins of invading pathogens or self-proteins, to the T-cell Receptor (TCR) molecule of the T-cells. In this study, peptide-binding characteristics of HLA-B*44:02, 44:03, 44:05 alleles bound to three nonameric peptides were studied using molecular dynamics simulations. Polymorphisms among these alleles (Asp116Tyr and Asp156Leu) result in major differences in the allele characteristics. While HLA-B*44:02 (Asp116, Asp156) and HLA-B*44:03 (Asp116, Leu156) depend on tapasin for efficient peptide loading, HLA-B*44:05 (Tyr116, Asp156) is tapasin independent. On the other hand, HLA-B*44:02 and HLA-B*44:03 mismatch is closely related to transplant rejection and acute-graft-versus-host disease. In order to understand the dynamic characteristics, the simulation trajectories were analyzed by applying Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuation (RMSF) calculations and hydrogen bonding analysis. Binding dynamics of the three HLA-B*44 alleles and peptide sequences are comparatively discussed. In general, peptide binding stability is found to depend on the peptide rather than the allele type for HLA-B*44 alleles. Copyright © 2016 Elsevier Ltd. All rights reserved.

The effect of pressure on spontaneous Rayleigh-Brillouin scattering spectrum in nitrogen

NASA Astrophysics Data System (ADS)

Yang, Chuanyin; Wu, Tao; Shang, Jingcheng; Zhang, Xinyi; Hu, Rongjing; He, XingDao

2018-05-01

In order to study the effect of gas pressure on spontaneous Rayleigh-Brillouin scattering spectrum and verify the validity of Tenti S6 model at pressures up to 8 atm, the spontaneous Rayleigh-Brillouin scattering experiment in nitrogen was performed for a wavelength of 532 nm at the constant room temperature of 296 K and a 90° scattering angle. By comparing the experimental spectrum with the theoretical spectrum, the normalized root mean square deviation was calculated and found less than 2.2%. It is verified that Tenti S6 model can be applied to the spontaneous Rayleigh-Brillion scattering of nitrogen under higher pressures. The results of the experimental data analysis demonstrate that pressure has more effect on Brillouin peak intensity and has negligible effect on Brillouin frequency shift, and pressure retrieval based on spontaneous Rayleigh-Brillouin scattering profile is a promising method for remote of pressure, such as harsh environment applications. Some factors that caused experiment deviations are also discussed.

Statistical behavior of post-shock overpressure past grid turbulence

NASA Astrophysics Data System (ADS)

Sasoh, Akihiro; Harasaki, Tatsuya; Kitamura, Takuya; Takagi, Daisuke; Ito, Shigeyoshi; Matsuda, Atsushi; Nagata, Kouji; Sakai, Yasuhiko

2014-09-01

When a shock wave ejected from the exit of a 5.4-mm inner diameter, stainless steel tube propagated through grid turbulence across a distance of 215 mm, which is 5-15 times larger than its integral length scale , and was normally incident onto a flat surface; the peak value of post-shock overpressure, , at a shock Mach number of 1.0009 on the flat surface experienced a standard deviation of up to about 9 % of its ensemble average. This value was more than 40 times larger than the dynamic pressure fluctuation corresponding to the maximum value of the root-mean-square velocity fluctuation, . By varying and , the statistical behavior of was obtained after at least 500 runs were performed for each condition. The standard deviation of due to the turbulence was almost proportional to . Although the overpressure modulations at two points 200 mm apart were independent of each other, we observed a weak positive correlation between the peak overpressure difference and the relative arrival time difference.

Statistical Characteristics of the Gaussian-Noise Spikes Exceeding the Specified Threshold as Applied to Discharges in a Thundercloud

NASA Astrophysics Data System (ADS)

Klimenko, V. V.

2017-12-01

We obtain expressions for the probabilities of the normal-noise spikes with the Gaussian correlation function and for the probability density of the inter-spike intervals. As distinct from the delta-correlated noise, in which the intervals are distributed by the exponential law, the probability of the subsequent spike depends on the previous spike and the interval-distribution law deviates from the exponential one for a finite noise-correlation time (frequency-bandwidth restriction). This deviation is the most pronounced for a low detection threshold. Similarity of the behaviors of the distributions of the inter-discharge intervals in a thundercloud and the noise spikes for the varying repetition rate of the discharges/spikes, which is determined by the ratio of the detection threshold to the root-mean-square value of noise, is observed. The results of this work can be useful for the quantitative description of the statistical characteristics of the noise spikes and studying the role of fluctuations for the discharge emergence in a thundercloud.

An Ab Initio Based Potential Energy Surface for Water

NASA Technical Reports Server (NTRS)

Partridge, Harry; Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)

1996-01-01

We report a new determination of the water potential energy surface. A high quality ab initio potential energy surface (PES) and dipole moment function of water have been computed. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base. The adjustment is small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Of the 27,245 assigned transitions in the HITRAN 92 data base for H2(O-16), the overall root mean square (rms) deviation between the computed and observed line positions is 0.125/cm. However the deviations do not correspond to a normal distribution: 69% of the lines have errors less than 0.05/cm. Overall, the agreement between the line intensities computed in the present work and those contained in the data base is quite good, however there are a significant number of line strengths which differ greatly.

A Novel, Highly Stable Fold of the Immunoglobulin Binding Domain of Streptococcal Protein G

NASA Astrophysics Data System (ADS)

Gronenborn, Angela M.; Filpula, David R.; Essig, Nina Z.; Achari, Aniruddha; Whitlow, Marc; Wingfield, Paul T.; Marius Clore, G.

1991-08-01

The high-resolution three-dimensional structure of a single immunoglobulin binding domain (B1, which comprises 56 residues including the NH_2-terminal Met) of protein G from group G Streptococcus has been determined in solution by nuclear magnetic resonance spectroscopy on the basis of 1058 experimental restraints. The average atomic root-mean-square distribution about the mean coordinate positions is 0.27 angstrom (overset{circ}{mathrm A}) for the backbone atoms, 0.65 overset{circ}{mathrm A} for all atoms, and 0.39 overset{circ}{mathrm A} for atoms excluding disordered surface side chains. The structure has no disulfide bridges and is composed of a four-stranded β sheet, on top of which lies a long helix. The central two strands (β 1 and β 4), comprising the NH_2- and COOH-termini, are parallel, and the outer two strands (β 2 and β 3) are connected by the helix in a +3x crossover. This novel topology (-1, +3x, -1), coupled with an extensive hydrogen-bonding network and a tightly packed and buried hydrophobic core, is probably responsible for the extreme thermal stability of this small domain (reversible melting at 87^circC).

HIGH-RESOLUTION FOURIER TRANSFORM INFRARED SPECTRUM OF THE ν2 + ν12 BAND OF ETHYLENE (12C2H4)

NASA Astrophysics Data System (ADS)

Lebron, G. B.; Tan, T. L.

2013-09-01

The high-resolution Fourier transform infrared absorption spectrum of the ν2 + ν12 combination band of normal ethylene (12C2H4) in the 3050-3105 cm-1 region was recorded at a resolution of 0.0063 cm-1 and at an ambient temperature of 296 K. Upper state rovibrational analysis was carried out using a standard Watson's Hamiltonian in asymmetric reduction in Ir representation. The band center, rotational constants and centrifugal distortion constants up to quartic terms of the upper ν2 + ν12 = 1 state were determined from the final fit that included 102 infrared transitions. The root-mean-square deviation of the fit was 0.000729 cm-1.

An automated exploration of the isomerization and dissociation pathways of (E)-1,2-dichloroethene cations and anions

NASA Astrophysics Data System (ADS)

Kishimoto, Naoki; Nishi, Yuito

2017-04-01

Isomerization and dissociation pathways after the photoionization or electron attachment of (E)-1,2-dichloroethene were calculated with an automated exploration method utilizing a scaled hypersphere search of the anharmonic downward distortion following algorithm at the UB3LYP/6-311G(2d,d,p) level of theory. The potential energies of transition states and dissociation channels were calculated by a composite method ((RO)CBS-QB3) and compared with the breakdown diagrams and electron attachment spectra observed in previous spectroscopic studies. The results of single point calculations with several DFT and post-SCF methods are compared using the root mean square deviations from the (RO)CBS-QB3 energies for six states of anionic dichloroethene.

Comparison of MRI segmentation techniques for measuring liver cyst volumes in autosomal dominant polycystic kidney disease.

PubMed

Farooq, Zerwa; Behzadi, Ashkan Heshmatzadeh; Blumenfeld, Jon D; Zhao, Yize; Prince, Martin R

To compare MRI segmentation methods for measuring liver cyst volumes in autosomal dominant polycystic kidney disease (ADPKD). Liver cyst volumes in 42 ADPKD patients were measured using region growing, thresholding and cyst diameter techniques. Manual segmentation was the reference standard. Root mean square deviation was 113, 155, and 500 for cyst diameter, thresholding and region growing respectively. Thresholding error for cyst volumes below 500ml was 550% vs 17% for cyst volumes above 500ml (p<0.001). For measuring volume of a small number of cysts, cyst diameter and manual segmentation methods are recommended. For severe disease with numerous, large hepatic cysts, thresholding is an acceptable alternative. Copyright © 2017 Elsevier Inc. All rights reserved.

Performance of a docking/molecular dynamics protocol for virtual screening of nutlin-class inhibitors of Mdmx.

PubMed

Bharatham, Nagakumar; Finch, Kristin E; Min, Jaeki; Mayasundari, Anand; Dyer, Michael A; Guy, R Kiplin; Bashford, Donald

2017-06-01

A virtual screening protocol involving docking and molecular dynamics has been tested against the results of fluorescence polarization assays testing the potency of a series of compounds of the nutlin class for inhibition of the interaction between p53 and Mdmx, an interaction identified as a driver of certain cancers. The protocol uses a standard docking method (AutoDock) with a cutoff based on the AutoDock score (ADscore), followed by molecular dynamics simulation with a cutoff based on root-mean-square-deviation (RMSD) from the docked pose. An analysis of the experimental and computational results shows modest performance of ADscore alone, but dramatically improved performance when RMSD is also used. Published by Elsevier Inc.

Physicochemical characterization of Lavandula spp. honey with FT-Raman spectroscopy.

PubMed

Anjos, Ofélia; Santos, António J A; Paixão, Vasco; Estevinho, Letícia M

2018-02-01

This study aimed to evaluate the potential of FT-Raman spectroscopy in the prediction of the chemical composition of Lavandula spp. monofloral honey. Partial Least Squares (PLS) regression models were performed for the quantitative estimation and the results were correlated with those obtained using reference methods. Good calibration models were obtained for electrical conductivity, ash, total acidity, pH, reducing sugars, hydroxymethylfurfural (HMF), proline, diastase index, apparent sucrose, total flavonoids content and total phenol content. On the other hand, the model was less accurate for pH determination. The calibration models had high r 2 (ranging between 92.8% and 99.9%), high residual prediction deviation - RPD (ranging between 4.2 and 26.8) and low root mean square errors. These results confirm the hypothesis that FT-Raman is a useful technique for the quality control and chemical properties' evaluation of Lavandula spp honey. Its application may allow improving the efficiency, speed and cost of the current laboratory analysis. Copyright © 2017 Elsevier B.V. All rights reserved.

Evaluation of a pointwise microcirculation assessment method using liquid and multilayered tissue simulating phantoms

NASA Astrophysics Data System (ADS)

Fredriksson, Ingemar; Saager, Rolf B.; Durkin, Anthony J.; Strömberg, Tomas

2017-11-01

A fiber-optic probe-based instrument, designed for assessment of parameters related to microcirculation, red blood cell tissue fraction (fRBC), oxygen saturation (S), and speed resolved perfusion, has been evaluated using state-of-the-art tissue phantoms. The probe integrates diffuse reflectance spectroscopy (DRS) at two source-detector separations and laser Doppler flowmetry, using an inverse Monte Carlo method for identifying the parameters of a multilayered tissue model. Here, we characterize the accuracy of the DRS aspect of the instrument using (1) liquid blood phantoms containing yeast and (2) epidermis-dermis mimicking solid-layered phantoms fabricated from polydimethylsiloxane, titanium oxide, hemoglobin, and coffee. The root-mean-square (RMS) deviations for fRBC for the two liquid phantoms were 11% and 5.3%, respectively, and 11% for the solid phantoms with highest hemoglobin signatures. The RMS deviation for S was 5.2% and 2.9%, respectively, for the liquid phantoms, and 2.9% for the solid phantoms. RMS deviation for the reduced scattering coefficient (μs‧), for the solid phantoms was 15% (475 to 850 nm). For the liquid phantoms, the RMS deviation in average vessel diameter (D) was 1 μm. In conclusion, the skin microcirculation parameters fRBC and S, as well as, μs‧ and D are estimated with reasonable accuracy.

Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study

NASA Astrophysics Data System (ADS)

Kosar, Naveen; Mahmood, Tariq; Ayub, Khurshid

2017-12-01

Benchmark study has been carried out to find a cost effective and accurate method for bond dissociation energy (BDE) of carbon halogen (Csbnd X) bond. BDE of C-X bond plays a vital role in chemical reactions, particularly for kinetic barrier and thermochemistry etc. The compounds (1-16, Fig. 1) with Csbnd X bond used for current benchmark study are important reactants in organic, inorganic and bioorganic chemistry. Experimental data of Csbnd X bond dissociation energy is compared with theoretical results. The statistical analysis tools such as root mean square deviation (RMSD), standard deviation (SD), Pearson's correlation (R) and mean absolute error (MAE) are used for comparison. Overall, thirty-one density functionals from eight different classes of density functional theory (DFT) along with Pople and Dunning basis sets are evaluated. Among different classes of DFT, the dispersion corrected range separated hybrid GGA class along with 6-31G(d), 6-311G(d), aug-cc-pVDZ and aug-cc-pVTZ basis sets performed best for bond dissociation energy calculation of C-X bond. ωB97XD show the best performance with less deviations (RMSD, SD), mean absolute error (MAE) and a significant Pearson's correlation (R) when compared to experimental data. ωB97XD along with Pople basis set 6-311g(d) has RMSD, SD, R and MAE of 3.14 kcal mol-1, 3.05 kcal mol-1, 0.97 and -1.07 kcal mol-1, respectively.

Simple Forest Canopy Thermal Exitance Model

NASA Technical Reports Server (NTRS)

Smith J. A.; Goltz, S. M.

1999-01-01

We describe a model to calculate brightness temperature and surface energy balance for a forest canopy system. The model is an extension of an earlier vegetation only model by inclusion of a simple soil layer. The root mean square error in brightness temperature for a dense forest canopy was 2.5 C. Surface energy balance predictions were also in good agreement. The corresponding root mean square errors for net radiation, latent, and sensible heat were 38.9, 30.7, and 41.4 W/sq m respectively.

Ambient Sound-Based Collaborative Localization of Indeterministic Devices

PubMed Central

Kamminga, Jacob; Le, Duc; Havinga, Paul

2016-01-01

Localization is essential in wireless sensor networks. To our knowledge, no prior work has utilized low-cost devices for collaborative localization based on only ambient sound, without the support of local infrastructure. The reason may be the fact that most low-cost devices are indeterministic and suffer from uncertain input latencies. This uncertainty makes accurate localization challenging. Therefore, we present a collaborative localization algorithm (Cooperative Localization on Android with ambient Sound Sources (CLASS)) that simultaneously localizes the position of indeterministic devices and ambient sound sources without local infrastructure. The CLASS algorithm deals with the uncertainty by splitting the devices into subsets so that outliers can be removed from the time difference of arrival values and localization results. Since Android is indeterministic, we select Android devices to evaluate our approach. The algorithm is evaluated with an outdoor experiment and achieves a mean Root Mean Square Error (RMSE) of 2.18 m with a standard deviation of 0.22 m. Estimated directions towards the sound sources have a mean RMSE of 17.5° and a standard deviation of 2.3°. These results show that it is feasible to simultaneously achieve a relative positioning of both devices and sound sources with sufficient accuracy, even when using non-deterministic devices and platforms, such as Android. PMID:27649176

Fast large-scale clustering of protein structures using Gauss integrals.

PubMed

Harder, Tim; Borg, Mikael; Boomsma, Wouter; Røgen, Peter; Hamelryck, Thomas

2012-02-15

Clustering protein structures is an important task in structural bioinformatics. De novo structure prediction, for example, often involves a clustering step for finding the best prediction. Other applications include assigning proteins to fold families and analyzing molecular dynamics trajectories. We present Pleiades, a novel approach to clustering protein structures with a rigorous mathematical underpinning. The method approximates clustering based on the root mean square deviation by first mapping structures to Gauss integral vectors--which were introduced by Røgen and co-workers--and subsequently performing K-means clustering. Compared to current methods, Pleiades dramatically improves on the time needed to perform clustering, and can cluster a significantly larger number of structures, while providing state-of-the-art results. The number of low energy structures generated in a typical folding study, which is in the order of 50,000 structures, can be clustered within seconds to minutes.

Accuracy of Digital Impressions and Fitness of Single Crowns Based on Digital Impressions

PubMed Central

Yang, Xin; Lv, Pin; Liu, Yihong; Si, Wenjie; Feng, Hailan

2015-01-01

In this study, the accuracy (precision and trueness) of digital impressions and the fitness of single crowns manufactured based on digital impressions were evaluated. #14-17 epoxy resin dentitions were made, while full-crown preparations of extracted natural teeth were embedded at #16. (1) To assess precision, deviations among repeated scan models made by intraoral scanner TRIOS and MHT and model scanner D700 and inEos were calculated through best-fit algorithm and three-dimensional (3D) comparison. Root mean square (RMS) and color-coded difference images were offered. (2) To assess trueness, micro computed tomography (micro-CT) was used to get the reference model (REF). Deviations between REF and repeated scan models (from (1)) were calculated. (3) To assess fitness, single crowns were manufactured based on TRIOS, MHT, D700 and inEos scan models. The adhesive gaps were evaluated under stereomicroscope after cross-sectioned. Digital impressions showed lower precision and better trueness. Except for MHT, the means of RMS for precision were lower than 10 μm. Digital impressions showed better internal fitness. Fitness of single crowns based on digital impressions was up to clinical standard. Digital impressions could be an alternative method for single crowns manufacturing. PMID:28793417

Performance of statistical models to predict mental health and substance abuse cost.

PubMed

Montez-Rath, Maria; Christiansen, Cindy L; Ettner, Susan L; Loveland, Susan; Rosen, Amy K

2006-10-26

Providers use risk-adjustment systems to help manage healthcare costs. Typically, ordinary least squares (OLS) models on either untransformed or log-transformed cost are used. We examine the predictive ability of several statistical models, demonstrate how model choice depends on the goal for the predictive model, and examine whether building models on samples of the data affects model choice. Our sample consisted of 525,620 Veterans Health Administration patients with mental health (MH) or substance abuse (SA) diagnoses who incurred costs during fiscal year 1999. We tested two models on a transformation of cost: a Log Normal model and a Square-root Normal model, and three generalized linear models on untransformed cost, defined by distributional assumption and link function: Normal with identity link (OLS); Gamma with log link; and Gamma with square-root link. Risk-adjusters included age, sex, and 12 MH/SA categories. To determine the best model among the entire dataset, predictive ability was evaluated using root mean square error (RMSE), mean absolute prediction error (MAPE), and predictive ratios of predicted to observed cost (PR) among deciles of predicted cost, by comparing point estimates and 95% bias-corrected bootstrap confidence intervals. To study the effect of analyzing a random sample of the population on model choice, we re-computed these statistics using random samples beginning with 5,000 patients and ending with the entire sample. The Square-root Normal model had the lowest estimates of the RMSE and MAPE, with bootstrap confidence intervals that were always lower than those for the other models. The Gamma with square-root link was best as measured by the PRs. The choice of best model could vary if smaller samples were used and the Gamma with square-root link model had convergence problems with small samples. Models with square-root transformation or link fit the data best. This function (whether used as transformation or as a link) seems to help deal with the high comorbidity of this population by introducing a form of interaction. The Gamma distribution helps with the long tail of the distribution. However, the Normal distribution is suitable if the correct transformation of the outcome is used.

Electrocardiogram signal denoising based on a new improved wavelet thresholding

NASA Astrophysics Data System (ADS)

Han, Guoqiang; Xu, Zhijun

2016-08-01

Good quality electrocardiogram (ECG) is utilized by physicians for the interpretation and identification of physiological and pathological phenomena. In general, ECG signals may mix various noises such as baseline wander, power line interference, and electromagnetic interference in gathering and recording process. As ECG signals are non-stationary physiological signals, wavelet transform is investigated to be an effective tool to discard noises from corrupted signals. A new compromising threshold function called sigmoid function-based thresholding scheme is adopted in processing ECG signals. Compared with other methods such as hard/soft thresholding or other existing thresholding functions, the new algorithm has many advantages in the noise reduction of ECG signals. It perfectly overcomes the discontinuity at ±T of hard thresholding and reduces the fixed deviation of soft thresholding. The improved wavelet thresholding denoising can be proved to be more efficient than existing algorithms in ECG signal denoising. The signal to noise ratio, mean square error, and percent root mean square difference are calculated to verify the denoising performance as quantitative tools. The experimental results reveal that the waves including P, Q, R, and S waves of ECG signals after denoising coincide with the original ECG signals by employing the new proposed method.

Determining the Uncertainty of X-Ray Absorption Measurements

PubMed Central

Wojcik, Gary S.

2004-01-01

X-ray absorption (or more properly, x-ray attenuation) techniques have been applied to study the moisture movement in and moisture content of materials like cement paste, mortar, and wood. An increase in the number of x-ray counts with time at a location in a specimen may indicate a decrease in moisture content. The uncertainty of measurements from an x-ray absorption system, which must be known to properly interpret the data, is often assumed to be the square root of the number of counts, as in a Poisson process. No detailed studies have heretofore been conducted to determine the uncertainty of x-ray absorption measurements or the effect of averaging data on the uncertainty. In this study, the Poisson estimate was found to adequately approximate normalized root mean square errors (a measure of uncertainty) of counts for point measurements and profile measurements of water specimens. The Poisson estimate, however, was not reliable in approximating the magnitude of the uncertainty when averaging data from paste and mortar specimens. Changes in uncertainty from differing averaging procedures were well-approximated by a Poisson process. The normalized root mean square errors decreased when the x-ray source intensity, integration time, collimator size, and number of scanning repetitions increased. Uncertainties in mean paste and mortar count profiles were kept below 2 % by averaging vertical profiles at horizontal spacings of 1 mm or larger with counts per point above 4000. Maximum normalized root mean square errors did not exceed 10 % in any of the tests conducted. PMID:27366627

EARLINET Single Calculus Chain - technical - Part 2: Calculation of optical products

NASA Astrophysics Data System (ADS)

Mattis, Ina; D'Amico, Giuseppe; Baars, Holger; Amodeo, Aldo; Madonna, Fabio; Iarlori, Marco

2016-07-01

In this paper we present the automated software tool ELDA (EARLINET Lidar Data Analyzer) for the retrieval of profiles of optical particle properties from lidar signals. This tool is one of the calculus modules of the EARLINET Single Calculus Chain (SCC) which allows for the analysis of the data of many different lidar systems of EARLINET in an automated, unsupervised way. ELDA delivers profiles of particle extinction coefficients from Raman signals as well as profiles of particle backscatter coefficients from combinations of Raman and elastic signals or from elastic signals only. Those analyses start from pre-processed signals which have already been corrected for background, range dependency and hardware specific effects. An expert group reviewed all algorithms and solutions for critical calculus subsystems which are used within EARLINET with respect to their applicability for automated retrievals. Those methods have been implemented in ELDA. Since the software was designed in a modular way, it is possible to add new or alternative methods in future. Most of the implemented algorithms are well known and well documented, but some methods have especially been developed for ELDA, e.g., automated vertical smoothing and temporal averaging or the handling of effective vertical resolution in the case of lidar ratio retrievals, or the merging of near-range and far-range products. The accuracy of the retrieved profiles was tested following the procedure of the EARLINET-ASOS algorithm inter-comparison exercise which is based on the analysis of synthetic signals. Mean deviations, mean relative deviations, and normalized root-mean-square deviations were calculated for all possible products and three height layers. In all cases, the deviations were clearly below the maximum allowed values according to the EARLINET quality requirements.

A partial least squares based spectrum normalization method for uncertainty reduction for laser-induced breakdown spectroscopy measurements

NASA Astrophysics Data System (ADS)

Li, Xiongwei; Wang, Zhe; Lui, Siu-Lung; Fu, Yangting; Li, Zheng; Liu, Jianming; Ni, Weidou

2013-10-01

A bottleneck of the wide commercial application of laser-induced breakdown spectroscopy (LIBS) technology is its relatively high measurement uncertainty. A partial least squares (PLS) based normalization method was proposed to improve pulse-to-pulse measurement precision for LIBS based on our previous spectrum standardization method. The proposed model utilized multi-line spectral information of the measured element and characterized the signal fluctuations due to the variation of plasma characteristic parameters (plasma temperature, electron number density, and total number density) for signal uncertainty reduction. The model was validated by the application of copper concentration prediction in 29 brass alloy samples. The results demonstrated an improvement on both measurement precision and accuracy over the generally applied normalization as well as our previously proposed simplified spectrum standardization method. The average relative standard deviation (RSD), average of the standard error (error bar), the coefficient of determination (R2), the root-mean-square error of prediction (RMSEP), and average value of the maximum relative error (MRE) were 1.80%, 0.23%, 0.992, 1.30%, and 5.23%, respectively, while those for the generally applied spectral area normalization were 3.72%, 0.71%, 0.973, 1.98%, and 14.92%, respectively.

A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mizukami, Wataru, E-mail: wataru.mizukami@bristol.ac.uk; Tew, David P., E-mail: david.tew@bristol.ac.uk; Habershon, Scott, E-mail: S.Habershon@warwick.ac.uk

2014-10-14

We present a new approach to semi-global potential energy surface fitting that uses the least absolute shrinkage and selection operator (LASSO) constrained least squares procedure to exploit an extremely flexible form for the potential function, while at the same time controlling the risk of overfitting and avoiding the introduction of unphysical features such as divergences or high-frequency oscillations. Drawing from a massively redundant set of overlapping distributed multi-dimensional Gaussian functions of inter-atomic separations we build a compact full-dimensional surface for malonaldehyde, fit to explicitly correlated coupled cluster CCSD(T)(F12*) energies with a root mean square deviations accuracy of 0.3%–0.5% up tomore » 25 000 cm{sup −1} above equilibrium. Importance-sampled diffusion Monte Carlo calculations predict zero point energies for malonaldehyde and its deuterated isotopologue of 14 715.4(2) and 13 997.9(2) cm{sup −1} and hydrogen transfer tunnelling splittings of 21.0(4) and 3.2(4) cm{sup −1}, respectively, which are in excellent agreement with the experimental values of 21.583 and 2.915(4) cm{sup −1}.« less

Flight Measurement of Wall-Pressure Fluctuations and Boundary-Layer Turbulence

NASA Technical Reports Server (NTRS)

Mull, Harold R.; Algranti, Joseph S.

1960-01-01

The results are presented for a flight test program using a fighter type jet aircraft flying at pressure altitudes of 10,000, 20,000, and 30,000 feet at Mach numbers from 0.3 to 0.8. Specially designed apparatus was used to measure and record the output of microphones and hot-wire anemometers mounted on the forward-fuselage section and wing of the airplane. Mean-velocity profiles in the boundary layers were obtained from total-pressure measurements. The ratio of the root-mean-square fluctuating wall pressure to the free-stream dynamic pressure is presented as a function of Reynolds number and Mach number. The longitudinal component of the turbulent-velocity fluctuations was measured, and the turbulence-intensity profiles are presented for the wing and forward-fuselage section. In general, the results are in agreement with wind-tunnel measurements which have been-reported in the literature. For example, the variation the square root of p(sup 2)/q times the square root of p(sup 2) is the root mean square of the wall-pressure fluctuation, and q is the free-stream dynamic pressure) with Reynolds number was found to be essentially constant for the forward-fuselage-section boundary layer, while variations at the wing station were probably unduly affected by the microphone diameter (5/8 in.), which was large compared with the boundary-layer thickness.

Quick method (FT-NIR) for the determination of oil and major fatty acids content in whole achenes of milk thistle (Silybum marianum (L.) Gaertn.).

PubMed

Koláčková, Pavla; Růžičková, Gabriela; Gregor, Tomáš; Šišperová, Eliška

2015-08-30

Calibration models for the Fourier transform-near infrared (FT-NIR) instrument were developed for quick and non-destructive determination of oil and fatty acids in whole achenes of milk thistle. Samples with a range of oil and fatty acid levels were collected and their transmittance spectra were obtained by the FT-NIR instrument. Based on these spectra and data gained by the means of the reference method - Soxhlet extraction and gas chromatography (GC) - calibration models were created by means of partial least square (PLS) regression analysis. Precision and accuracy of the calibration models was verified via the cross-validation of validation samples whose spectra were not part of the calibration model and also according to the root mean square error of prediction (RMSEP), root mean square error of calibration (RMSEC), root mean square error of cross-validation (RMSECV) and the validation coefficient of determination (R(2) ). R(2) for whole seeds were 0.96, 0.96, 0.83 and 0.67 and the RMSEP values were 0.76, 1.68, 1.24, 0.54 for oil, linoleic (C18:2), oleic (C18:1) and palmitic (C16:0) acids, respectively. The calibration models are appropriate for the non-destructive determination of oil and fatty acids levels in whole seeds of milk thistle. © 2014 Society of Chemical Industry.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wulff, J; Huggins, A

Purpose: The shape of a single beam in proton PBS influences the resulting dose distribution. Spot profiles are modelled as two-dimensional Gaussian (single/ double) distributions in treatment planning systems (TPS). Impact of slight deviations from an ideal Gaussian on resulting dose distributions is typically assumed to be small due to alleviation by multiple Coulomb scattering (MCS) in tissue and superposition of many spots. Quantitative limits are however not clear per se. Methods: A set of 1250 deliberately deformed profiles with sigma=4 mm for a Gaussian fit were constructed. Profiles and fit were normalized to the same area, resembling output calibrationmore » in the TPS. Depth-dependent MCS was considered. The deviation between deformed and ideal profiles was characterized by root-mean-squared deviation (RMSD), skewness/ kurtosis (SK) and full-width at different percentage of maximum (FWxM). The profiles were convolved with different fluence patterns (regular/ random) resulting in hypothetical dose distributions. The resulting deviations were analyzed by applying a gamma-test. Results were compared to measured spot profiles. Results: A clear correlation between pass-rate and profile metrics could be determined. The largest impact occurred for a regular fluence-pattern with increasing distance between single spots, followed by a random distribution of spot weights. The results are strongly dependent on gamma-analysis dose and distance levels. Pass-rates of >95% at 2%/2 mm and 40 mm depth (=70 MeV) could only be achieved for RMSD<10%, deviation in FWxM at 20% and root of quadratic sum of SK <0.8. As expected the results improve for larger depths. The trends were well resembled for measured spot profiles. Conclusion: All measured profiles from ProBeam sites passed the criteria. Given the fact, that beam-line tuning can result shape distortions, the derived criteria represent a useful QA tool for commissioning and design of future beam-line optics.« less

Percentage depth dose calculation accuracy of model based algorithms in high energy photon small fields through heterogeneous media and comparison with plastic scintillator dosimetry

PubMed Central

Mani, Ganesh Kadirampatti; Karunakaran, Kaviarasu

2016-01-01

Small fields smaller than 4×4 cm2 are used in stereotactic and conformal treatments where heterogeneity is normally present. Since dose calculation accuracy in both small fields and heterogeneity often involves more discrepancy, algorithms used by treatment planning systems (TPS) should be evaluated for achieving better treatment results. This report aims at evaluating accuracy of four model‐based algorithms, X‐ray Voxel Monte Carlo (XVMC) from Monaco, Superposition (SP) from CMS‐Xio, AcurosXB (AXB) and analytical anisotropic algorithm (AAA) from Eclipse are tested against the measurement. Measurements are done using Exradin W1 plastic scintillator in Solid Water phantom with heterogeneities like air, lung, bone, and aluminum, irradiated with 6 and 15 MV photons of square field size ranging from 1 to 4 cm2. Each heterogeneity is introduced individually at two different depths from depth‐of‐dose maximum (Dmax), one setup being nearer and another farther from the Dmax. The central axis percentage depth‐dose (CADD) curve for each setup is measured separately and compared with the TPS algorithm calculated for the same setup. The percentage normalized root mean squared deviation (%NRMSD) is calculated, which represents the whole CADD curve's deviation against the measured. It is found that for air and lung heterogeneity, for both 6 and 15 MV, all algorithms show maximum deviation for field size 1×1 cm2 and gradually reduce when field size increases, except for AAA. For aluminum and bone, all algorithms' deviations are less for 15 MV irrespective of setup. In all heterogeneity setups, 1×1 cm2 field showed maximum deviation, except in 6 MV bone setup. All algorithms in the study, irrespective of energy and field size, when any heterogeneity is nearer to Dmax, the dose deviation is higher compared to the same heterogeneity far from the Dmax. Also, all algorithms show maximum deviation in lower‐density materials compared to high‐density materials. PACS numbers: 87.53.Bn, 87.53.kn, 87.56.bd, 87.55.Kd, 87.56.jf PMID:26894345

Atlas of interoccurrence intervals for selected thresholds of daily precipitation in Texas

USGS Publications Warehouse

Asquith, William H.; Roussel, Meghan C.

2003-01-01

A Poisson process model is used to define the distribution of interoccurrence intervals of daily precipitation in Texas. A precipitation interoccurrence interval is the time period between two successive rainfall events. Rainfall events are defined as daily precipitation equaling or exceeding a specified depth threshold. Ten precipitation thresholds are considered: 0.05, 0.10, 0.25, 0.50, 0.75, 1.0, 1.5, 2.0, 2.5, and 3.0 inches. Site-specific mean interoccurrence interval and ancillary statistics are presented for each threshold and for each of 1,306 National Weather Service daily precipitation gages. Maps depicting the spatial variation across Texas of the mean interoccurrence interval for each threshold are presented. The percent change from the statewide standard deviation of the interoccurrence intervals to the root-mean-square error ranges from a magnitude minimum of (negative) -24 to a magnitude maximum of -60 percent for the 0.05- and 2.0-inch thresholds, respectively. Because of the substantial negative percent change, the maps are considered more reliable estimators of the mean interoccurrence interval for most locations in Texas than the statewide mean values.

Prediction of Moisture Content for Congou Black Tea Withering Leaves Using Image Features and Nonlinear Method.

PubMed

Liang, Gaozhen; Dong, Chunwang; Hu, Bin; Zhu, Hongkai; Yuan, Haibo; Jiang, Yongwen; Hao, Guoshuang

2018-05-18

Withering is the first step in the processing of congou black tea. With respect to the deficiency of traditional water content detection methods, a machine vision based NDT (Non Destructive Testing) method was established to detect the moisture content of withered leaves. First, according to the time sequences using computer visual system collected visible light images of tea leaf surfaces, and color and texture characteristics are extracted through the spatial changes of colors. Then quantitative prediction models for moisture content detection of withered tea leaves was established through linear PLS (Partial Least Squares) and non-linear SVM (Support Vector Machine). The results showed correlation coefficients higher than 0.8 between the water contents and green component mean value (G), lightness component mean value (L * ) and uniformity (U), which means that the extracted characteristics have great potential to predict the water contents. The performance parameters as correlation coefficient of prediction set (Rp), root-mean-square error of prediction (RMSEP), and relative standard deviation (RPD) of the SVM prediction model are 0.9314, 0.0411 and 1.8004, respectively. The non-linear modeling method can better describe the quantitative analytical relations between the image and water content. With superior generalization and robustness, the method would provide a new train of thought and theoretical basis for the online water content monitoring technology of automated production of black tea.

Effect of laser frequency noise on fiber-optic frequency reference distribution

NASA Technical Reports Server (NTRS)

Logan, R. T., Jr.; Lutes, G. F.; Maleki, L.

1989-01-01

The effect of the linewidth of a single longitude-mode laser on the frequency stability of a frequency reference transmitted over a single-mode optical fiber is analyzed. The interaction of the random laser frequency deviations with the dispersion of the optical fiber is considered to determine theoretically the effect on the Allan deviation (square root of the Allan variance) of the transmitted frequency reference. It is shown that the magnitude of this effect may determine the limit of the ultimate stability possible for frequency reference transmission on optical fiber, but is not a serious limitation to present system performance.

Protein–DNA Interactions: The Story so Far and a New Method for Prediction

DOE PAGES

Jones, Susan; Thornton, Janet M.

2003-01-01

This review describes methods for the prediction of DNA binding function, and specifically summarizes a new method using 3D structural templates. The new method features the HTH motif that is found in approximately one-third of DNAbinding protein families. A library of 3D structural templates of HTH motifs was derived from proteins in the PDB. Templates were scanned against complete protein structures and the optimal superposition of a template on a structure calculated. Significance thresholds in terms of a minimum root mean squared deviation (rmsd) of an optimal superposition, and a minimum motif accessible surface area (ASA), have been calculated. Inmore » this way, it is possible to scan the template library against proteins of unknown function to make predictions about DNA-binding functionality.« less

Pharmacophore modeling of diverse classes of p38 MAP kinase inhibitors.

PubMed

Sarma, Rituparna; Sinha, Sharat; Ravikumar, Muttineni; Kishore Kumar, Madala; Mahmood, S K

2008-12-01

Mitogen-activated protein (MAP) p38 kinase is a serine-threonine protein kinase and its inhibitors are useful in the treatment of inflammatory diseases. Pharmacophore models were developed using HypoGen program of Catalyst with diverse classes of p38 MAP kinase inhibitors. The best pharmacophore hypothesis (Hypo1) with hydrogen-bond acceptor (HBA), hydrophobic (HY), hydrogen-bond donor (HBD), and ring aromatic (RA) as features has correlation coefficient of 0.959, root mean square deviation (RMSD) of 1.069 and configuration cost of 14.536. The model was validated using test set containing 119 compounds and had high correlation coefficient of 0.851. The results demonstrate that results obtained in this study can be considered to be useful and reliable tools in identifying structurally diverse compounds with desired biological activity.

Comparative molecular dynamics simulation studies for determining factors contributing to the thermostability of chemotaxis protein "CheY".

PubMed

Paul, Manish; Hazra, Mousumi; Barman, Arghya; Hazra, Saugata

2014-01-01

Comparative molecular dynamics simulations of chemotaxis protein "CheY" from thermophilic origin Thermotoga maritima and its mesophilic counterpart Salmonella enterica have been performed for 10 ns each at 300 and 350 K, and 20 ns each at 400 and 450 K. The trajectories were analyzed in terms of different factors like root-mean-square deviation, root-mean-square fluctuation, radius of gyration, solvent accessible surface area, H-bonds, salt bridge content, and protein-solvent interactions which indicate distinct differences between the two of them. The two proteins also follow dissimilar unfolding pathways. The overall flexibility calculated by the trace of the diagonalized covariance matrix displays similar flexibility of both the proteins near their optimum growth temperatures. However, at higher temperatures mesophilic protein shows increased overall flexibility than its thermophilic counterpart. Principal component analysis also indicates that the essential subspaces explored by the simulations of two proteins at different temperatures are nonoverlapping and they show significantly different directions of motion. However, there are significant overlaps within the trajectories and similar direction of motions are observed for both proteins at 300 K. Overall, the mesophilic protein leads to increased conformational sampling of the phase space than its thermophilic counterpart. This is the first ever study of thermostability of CheY protein homologs by using protein dynamism as a main impact. Our study might be used as a model for studying the molecular basis of thermostability of two homologous proteins from two organisms living at different temperatures with less visible differences.

Mechanism of Inhibition of Hsp90 Dimerization by Gyrase B Inhibitor Coumermycin A1 (C-A1) Revealed by Molecular Dynamics Simulations and Thermodynamic Calculations.

PubMed

Cele, Favourite N; Kumalo, Hezekiel; Soliman, Mahmoud E S

2016-09-01

Heat shock protein (Hsp) 90 an emerging and attracting target in the anti-HIV drug discovery process due to the key role it plays in the pathogenicity of HIV-1 virus. In this research study, long-range all-atom molecular dynamics simulations were engaged for the bound and the unbound proteins to enhance the understanding of the molecular mechanisms of the Hsp90 dimerization and inhibition. Results evidently showed that coumermycin A1 (C-A1), a recently discovered Hsp90 inhibitor, binds at the dimer's active site of the Hsp90 protein and leads to a substantial parting between dimeric opposed residues, which include Arg591.B, Lys594.A, Ser663.A, Thr653.B, Ala665.A, Thr649.B, Leu646.B and Asn669.A. Significant differences in magnitudes were observed in radius of gyration, root-mean-square deviation and root-mean-square fluctuation, which confirms a reasonably more flexible state in the apo conformation associated with it dimerization. In contrast, the bound conformer of Hsp90 showed less flexibility. This visibly highpoints the inhibition process resulting from the binding of the ligand. These findings were further validated by principal component analysis. We believe that the detailed dynamic analyses of Hsp90 presented in this study, would give an imperative insight and better understanding to the function and mechanisms of inhibition. Furthermore, information obtained from the binding mode of the inhibitor would be of great assistance in the design of more potent inhibitors against the HIV target Hsp90.

Allosteric effects of gold nanoparticles on human serum albumin.

PubMed

Shao, Qing; Hall, Carol K

2017-01-07

The ability of nanoparticles to alter protein structure and dynamics plays an important role in their medical and biological applications. We investigate allosteric effects of gold nanoparticles on human serum albumin protein using molecular simulations. The extent to which bound nanoparticles influence the structure and dynamics of residues distant from the binding site is analyzed. The root mean square deviation, root mean square fluctuation and variation in the secondary structure of individual residues on a human serum albumin protein are calculated for four protein-gold nanoparticle binding complexes. The complexes are identified in a brute-force search process using an implicit-solvent coarse-grained model for proteins and nanoparticles. They are then converted to atomic resolution and their structural and dynamic properties are investigated using explicit-solvent atomistic molecular dynamics simulations. The results show that even though the albumin protein remains in a folded structure, the presence of a gold nanoparticle can cause more than 50% of the residues to decrease their flexibility significantly, and approximately 10% of the residues to change their secondary structure. These affected residues are distributed on the whole protein, even on regions that are distant from the nanoparticle. We analyze the changes in structure and flexibility of amino acid residues on a variety of binding sites on albumin and confirm that nanoparticles could allosterically affect the ability of albumin to bind fatty acids, thyroxin and metals. Our simulations suggest that allosteric effects must be considered when designing and deploying nanoparticles in medical and biological applications that depend on protein-nanoparticle interactions.

In Silico Template Selection of Short Antimicrobial Peptide Viscotoxin for Improving Its Antimicrobial Efficiency in Development of Potential Therapeutic Drugs.

PubMed

Senthilkumar, B; Rajasekaran, R

2017-03-01

Rapid increase in antibiotic resistance has posed a worldwide threat, due to increased mortality, morbidity, and expenditure caused by antibiotic-resistant microbes. Recent development of the antimicrobial peptides like viscotoxin (Vt) has been successfully comprehended as a substitute for classical antibiotics. A structurally stable peptide, Vt can enhance antimicrobial property and can be used for various developmental purposes. Thus, structural stability among the antimicrobial peptides, Vt A1 (3C8P), A2 (1JMN), A3 (1ED0), B (1JMP), and C (1ORL) of Viscus album was computationally analyzed. In specific, the static confirmation of VtA3 showed high number of intramolecular interactions, along with an increase in hydrophobicity than others comparatively. Further, conformational sampling was used to analyze various geometrical parameters such as root mean square deviation, root mean square fluctuation, radius of gyration, and ovality which also revealed the structural stability of VtA3. Moreover, the statistically validated contours of surface area, lipophilicity, and distance constraints of disulfide bonds also supported the priority of VtA3 with respect to stability. Finally, the functional activity of peptides was accessed by computing their free energy of membrane association and membrane interactions, which defined VtA3 as functionally stable. Currently, peptide-based antibiotics and nanoparticles have attracted the pharmaceutical industries for their potential therapeutic applications. Thereby, it is proposed that viscotoxin A3 (1ED0) could be used as a preeminent template for scaffolding potentially efficient antimicrobial peptide-based drugs and nanomaterials in future.

Computational design of a thermostable mutant of cocaine esterase via molecular dynamics simulations.

PubMed

Huang, Xiaoqin; Gao, Daquan; Zhan, Chang-Guo

2011-06-07

Cocaine esterase (CocE) has been known as the most efficient native enzyme for metabolizing naturally occurring cocaine. A major obstacle to the clinical application of CocE is the thermoinstability of native CocE with a half-life of only ∼11 min at physiological temperature (37 °C). It is highly desirable to develop a thermostable mutant of CocE for therapeutic treatment of cocaine overdose and addiction. To establish a structure-thermostability relationship, we carried out molecular dynamics (MD) simulations at 400 K on wild-type CocE and previously known thermostable mutants, demonstrating that the thermostability of the active form of the enzyme correlates with the fluctuation (characterized as the root-mean square deviation and root-mean square fluctuation of atomic positions) of the catalytic residues (Y44, S117, Y118, H287, and D259) in the simulated enzyme. In light of the structure-thermostability correlation, further computational modelling including MD simulations at 400 K predicted that the active site structure of the L169K mutant should be more thermostable. The prediction has been confirmed by wet experimental tests showing that the active form of the L169K mutant had a half-life of 570 min at 37 °C, which is significantly longer than those of the wild-type and previously known thermostable mutants. The encouraging outcome suggests that the high-temperature MD simulations and the structure-thermostability relationship may be considered as a valuable tool for the computational design of thermostable mutants of an enzyme.

Smoking, ADHD, and Problematic Video Game Use: A Structural Modeling Approach.

PubMed

Lee, Hyo Jin; Tran, Denise D; Morrell, Holly E R

2018-05-01

Problematic video game use (PVGU), or addiction-like use of video games, is associated with physical and mental health problems and problems in social and occupational functioning. Possible correlates of PVGU include frequency of play, cigarette smoking, and attention deficit hyperactivity disorder (ADHD). The aim of the current study was to explore simultaneously the relationships among these variables as well as test whether two separate measures of PVGU measure the same construct, using a structural modeling approach. Secondary data analysis was conducted on 2,801 video game users (M age  = 22.43 years, standard deviation [SD] age  = 4.7; 93 percent male) who completed an online survey. The full model fit the data well: χ 2 (2) = 2.017, p > 0.05; root mean square error of approximation (RMSEA) = 0.002 (90% CI [0.000-0.038]); comparative fit index (CFI) = 1.000; standardized root mean square residual (SRMR) = 0.004; and all standardized residuals <|0.1|. All freely estimated paths were statistically significant. ADHD symptomatology, smoking behavior, and hours of video game use explained 41.8 percent of variance in PVGU. Tracking these variables may be useful for PVGU prevention and assessment. Young's Internet Addiction Scale, adapted for video game use, and the Problem Videogame Playing Scale both loaded strongly onto a PVGU factor, suggesting that they measure the same construct, that studies using either measure may be compared to each other, and that both measures may be used as a screener of PVGU.

Study of intermolecular contacts in the proline-rich homeodomain (PRH)-DNA complex using molecular dynamics simulations.

PubMed

Jalili, Seifollah; Karami, Leila

2012-03-01

The proline-rich homeodomain (PRH)-DNA complex consists of a protein with 60 residues and a 13-base-pair DNA. The PRH protein is a transcription factor that plays a key role in the regulation of gene expression. PRH is a significant member of the Q50 class of homeodomain proteins. The homeodomain section of PRH is essential for binding to DNA and mediates sequence-specific DNA binding. Three 20-ns molecular dynamics (MD) simulations (free protein, free DNA and protein-DNA complex) in explicit solvent water were performed to elucidate the intermolecular contacts in the PRH-DNA complex and the role of dynamics of water molecules forming water-mediated contacts. The simulation provides a detailed explanation of the trajectory of hydration water molecules. The simulations show that some water molecules in the protein-DNA interface exchange with bulk waters. The simulation identifies that most of the contacts consisted of direct interactions between the protein and DNA including specific and non-specific contacts, but several water-mediated polar contacts were also observed. The specific interaction between Gln50 and C18 and water-mediated hydrogen bond between Gln50 and T7 were found to be present during almost the entire time of the simulation. These results show good consistency with experimental and previous computational studies. Structural properties such as root-mean-square deviations (RMSD), root-mean-square fluctuations (RMSF) and secondary structure were also analyzed as a function of time. Analyses of the trajectories showed that the dynamic fluctuations of both the protein and the DNA were lowered by the complex formation.

A Stochastic Total Least Squares Solution of Adaptive Filtering Problem

PubMed Central

Ahmad, Noor Atinah

2014-01-01

An efficient and computationally linear algorithm is derived for total least squares solution of adaptive filtering problem, when both input and output signals are contaminated by noise. The proposed total least mean squares (TLMS) algorithm is designed by recursively computing an optimal solution of adaptive TLS problem by minimizing instantaneous value of weighted cost function. Convergence analysis of the algorithm is given to show the global convergence of the proposed algorithm, provided that the stepsize parameter is appropriately chosen. The TLMS algorithm is computationally simpler than the other TLS algorithms and demonstrates a better performance as compared with the least mean square (LMS) and normalized least mean square (NLMS) algorithms. It provides minimum mean square deviation by exhibiting better convergence in misalignment for unknown system identification under noisy inputs. PMID:24688412

Rapid Detection of Volatile Oil in Mentha haplocalyx by Near-Infrared Spectroscopy and Chemometrics.

PubMed

Yan, Hui; Guo, Cheng; Shao, Yang; Ouyang, Zhen

2017-01-01

Near-infrared spectroscopy combined with partial least squares regression (PLSR) and support vector machine (SVM) was applied for the rapid determination of chemical component of volatile oil content in Mentha haplocalyx . The effects of data pre-processing methods on the accuracy of the PLSR calibration models were investigated. The performance of the final model was evaluated according to the correlation coefficient ( R ) and root mean square error of prediction (RMSEP). For PLSR model, the best preprocessing method combination was first-order derivative, standard normal variate transformation (SNV), and mean centering, which had of 0.8805, of 0.8719, RMSEC of 0.091, and RMSEP of 0.097, respectively. The wave number variables linking to volatile oil are from 5500 to 4000 cm-1 by analyzing the loading weights and variable importance in projection (VIP) scores. For SVM model, six LVs (less than seven LVs in PLSR model) were adopted in model, and the result was better than PLSR model. The and were 0.9232 and 0.9202, respectively, with RMSEC and RMSEP of 0.084 and 0.082, respectively, which indicated that the predicted values were accurate and reliable. This work demonstrated that near infrared reflectance spectroscopy with chemometrics could be used to rapidly detect the main content volatile oil in M. haplocalyx . The quality of medicine directly links to clinical efficacy, thus, it is important to control the quality of Mentha haplocalyx . Near-infrared spectroscopy combined with partial least squares regression (PLSR) and support vector machine (SVM) was applied for the rapid determination of chemical component of volatile oil content in Mentha haplocalyx . For SVM model, 6 LVs (less than 7 LVs in PLSR model) were adopted in model, and the result was better than PLSR model. It demonstrated that near infrared reflectance spectroscopy with chemometrics could be used to rapidly detect the main content volatile oil in Mentha haplocalyx . Abbreviations used: 1 st der: First-order derivative; 2 nd der: Second-order derivative; LOO: Leave-one-out; LVs: Latent variables; MC: Mean centering, NIR: Near-infrared; NIRS: Near infrared spectroscopy; PCR: Principal component regression, PLSR: Partial least squares regression; RBF: Radial basis function; RMSEC: Root mean square error of cross validation, RMSEC: Root mean square error of calibration; RMSEP: Root mean square error of prediction; SNV: Standard normal variate transformation; SVM: Support vector machine; VIP: Variable Importance in projection.

Autonomic cardiovascular control recovery in quadriplegics after handcycle training.

PubMed

Abreu, Elizângela Márcia de Carvalho; Alves, Rani de Souza; Borges, Ana Carolina Lacerda; Lima, Fernanda Pupio Silva; Júnior, Alderico Rodrigues de Paula; Lima, Mário Oliveira

2016-07-01

The aim of this study was to investigate the cardiovascular autonomic acute response, during recovery after handcycle training, in quadriplegics with spinal cord injury (SCI). [Subjects and Methods] Seven quadriplegics (SCIG -level C6-C7, male, age 28.00 ± 6.97 years) and eight healthy subjects (CG -male, age 25.00 ± 7.38 years) were studied. Their heart rate variability (HRV) was assessed before and after one handcycle training. [Results] After the training, the SCIG showed significantly reduced: intervals between R waves of the electrocardiogram (RR), standard deviation of the NN intervals (SDNN), square root of the mean squares differences of sucessive NN intervals (rMSSD), low frequency power (LF), high frequency power (HF), and Poincaré plot (standard deviation of short-term HRV -SD1 and standard deviation of long-term HRV -SD2). The SDNN, LF, and SD2 remained decreased during the recovery time. The CG showed significantly reduced: RR, rMSSD, number of pairs of adjacent NN intervals differing by more than 50 ms (pNN50), LF, HF, SD1, and sample entropy (SampEn). Among these parameters, only RR remained decreased during recovery time. Comparisons of the means of HRV parameters evaluated between the CG and SCIG showed that the SCIG had significantly lower pNN50, LF, HF, and SampEn before training, while immediately after training, the SCIG had significantly lower SDNN, LF, HF, and SD2. The rMSSD30s of the SCIG significantly reduced in the windows 180 and 330 seconds and between the windows 300 seconds in the CG. [Conclusion] There was a reduction of sympathetic and parasympathetic activity in the recovery period after the training in both groups; however, the CG showed a higher HRV. The parasympathetic activity also gradually increased after training, and in the SCIG, this activity remained reduced even at three minutes after the end of training, which suggests a deficiency in parasympathetic reactivation in quadriplegics after SCI.

SU-E-T-436: Fluence-Based Trajectory Optimization for Non-Coplanar VMAT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smyth, G; Bamber, JC; Bedford, JL

2015-06-15

Purpose: To investigate a fluence-based trajectory optimization technique for non-coplanar VMAT for brain cancer. Methods: Single-arc non-coplanar VMAT trajectories were determined using a heuristic technique for five patients. Organ at risk (OAR) volume intersected during raytracing was minimized for two cases: absolute volume and the sum of relative volumes weighted by OAR importance. These trajectories and coplanar VMAT formed starting points for the fluence-based optimization method. Iterative least squares optimization was performed on control points 24° apart in gantry rotation. Optimization minimized the root-mean-square (RMS) deviation of PTV dose from the prescription (relative importance 100), maximum dose to the brainstemmore » (10), optic chiasm (5), globes (5) and optic nerves (5), plus mean dose to the lenses (5), hippocampi (3), temporal lobes (2), cochleae (1) and brain excluding other regions of interest (1). Control point couch rotations were varied in steps of up to 10° and accepted if the cost function improved. Final treatment plans were optimized with the same objectives in an in-house planning system and evaluated using a composite metric - the sum of optimization metrics weighted by importance. Results: The composite metric decreased with fluence-based optimization in 14 of the 15 plans. In the remaining case its overall value, and the PTV and OAR components, were unchanged but the balance of OAR sparing differed. PTV RMS deviation was improved in 13 cases and unchanged in two. The OAR component was reduced in 13 plans. In one case the OAR component increased but the composite metric decreased - a 4 Gy increase in OAR metrics was balanced by a reduction in PTV RMS deviation from 2.8% to 2.6%. Conclusion: Fluence-based trajectory optimization improved plan quality as defined by the composite metric. While dose differences were case specific, fluence-based optimization improved both PTV and OAR dosimetry in 80% of cases.« less

Method of measuring cross-flow vortices by use of an array of hot-film sensors

NASA Technical Reports Server (NTRS)

Agarwal, Aval K. (Inventor); Maddalon, Dal V. (Inventor); Mangalam, Siva M. (Inventor)

1993-01-01

The invention is a method for measuring the wavelength of cross-flow vortices of air flow having streamlines of flow traveling across a swept airfoil. The method comprises providing a plurality of hot-film sensors. Each hot-film sensor provides a signal which can be processed, and each hot-film sensor is spaced in a straight-line array such that the distance between successive hot-film sensors is less than the wavelength of the cross-flow vortices being measured. The method further comprises determining the direction of travel of the streamlines across the airfoil and positioning the straight-line array of hot film sensors perpendicular to the direction of travel of the streamlines, such that each sensor has a spanwise location. The method further comprises processing the signals provided by the sensors to provide root-mean-square values for each signal, plotting each root-mean-square value as a function of its spanwise location, and determining the wavelength of the cross-flow vortices by noting the distance between two maxima or two minima of root-mean-square values.

Using Least Squares for Error Propagation

ERIC Educational Resources Information Center

Tellinghuisen, Joel

2015-01-01

The method of least-squares (LS) has a built-in procedure for estimating the standard errors (SEs) of the adjustable parameters in the fit model: They are the square roots of the diagonal elements of the covariance matrix. This means that one can use least-squares to obtain numerical values of propagated errors by defining the target quantities as…

Repeatability of paired counts.

PubMed

Alexander, Neal; Bethony, Jeff; Corrêa-Oliveira, Rodrigo; Rodrigues, Laura C; Hotez, Peter; Brooker, Simon

2007-08-30

The Bland and Altman technique is widely used to assess the variation between replicates of a method of clinical measurement. It yields the repeatability, i.e. the value within which 95 per cent of repeat measurements lie. The valid use of the technique requires that the variance is constant over the data range. This is not usually the case for counts of items such as CD4 cells or parasites, nor is the log transformation applicable to zero counts. We investigate the properties of generalized differences based on Box-Cox transformations. For an example, in a data set of hookworm eggs counted by the Kato-Katz method, the square root transformation is found to stabilize the variance. We show how to back-transform the repeatability on the square root scale to the repeatability of the counts themselves, as an increasing function of the square mean root egg count, i.e. the square of the average of square roots. As well as being more easily interpretable, the back-transformed results highlight the dependence of the repeatability on the sample volume used.

Soil moisture retrieval by active/passive microwave remote sensing data

NASA Astrophysics Data System (ADS)

Wu, Shengli; Yang, Lijuan

2012-09-01

This study develops a new algorithm for estimating bare surface soil moisture using combined active / passive microwave remote sensing on the basis of TRMM (Tropical Rainfall Measuring Mission). Tropical Rainfall Measurement Mission was jointly launched by NASA and NASDA in 1997, whose main task was to observe the precipitation of the area in 40 ° N-40 ° S. It was equipped with active microwave radar sensors (PR) and passive sensor microwave imager (TMI). To accurately estimate bare surface soil moisture, precipitation radar (PR) and microwave imager (TMI) are simultaneously used for observation. According to the frequency and incident angle setting of PR and TMI, we first need to establish a database which includes a large range of surface conditions; and then we use Advanced Integral Equation Model (AIEM) to calculate the backscattering coefficient and emissivity. Meanwhile, under the accuracy of resolution, we use a simplified theoretical model (GO model) and the semi-empirical physical model (Qp Model) to redescribe the process of scattering and radiation. There are quite a lot of parameters effecting backscattering coefficient and emissivity, including soil moisture, surface root mean square height, correlation length, and the correlation function etc. Radar backscattering is strongly affected by the surface roughness, which includes the surface root mean square roughness height, surface correlation length and the correlation function we use. And emissivity is differently affected by the root mean square slope under different polarizations. In general, emissivity decreases with the root mean square slope increases in V polarization, and increases with the root mean square slope increases in H polarization. For the GO model, we found that the backscattering coefficient is only related to the root mean square slope and soil moisture when the incident angle is fixed. And for Qp Model, through the analysis, we found that there is a quite good relationship between Qpparameter and root mean square slope. So here, root mean square slope is a parameter that both models shared. Because of its big influence to backscattering and emissivity, we need to throw it out during the process of the combination of GO model and Qp model. The result we obtain from the combined model is the Fresnel reflection coefficient in the normal direction gama(0). It has a good relationship with the soil dielectric constant. In Dobson Model, there is a detailed description about Fresnel reflection coefficient and soil moisture. With the help of Dobson model and gama(0) that we have obtained, we can get the soil moisture that we want. The backscattering coefficient and emissivity data used in combined model is from TRMM/PR, TMI; with this data, we can obtain gama(0); further, we get the soil moisture by the relationship of the two parameters-- gama(0) and soil moisture. To validate the accuracy of the retrieval soil moisture, there is an experiment conducted in Tibet. The soil moisture data which is used to validate the retrieval algorithm is from GAME-Tibet IOP98 Soil Moisture and Temperature Measuring System (SMTMS). There are 9 observing sites in SMTMS to validate soil moisture. Meanwhile, we use the SMTMS soil moisture data obtained by Time Domain Reflectometer (TDR) to do the validation. And the result shows the comparison of retrieval and measured results is very good. Through the analysis, we can see that the retrieval and measured results in D66 is nearly close; and in MS3608, the measured result is a little higher than retrieval result; in MS3637, the retrieval result is a little higher than measured result. According to the analysis of the simulation results, we found that this combined active and passive approach to retrieve the soil moisture improves the retrieval accuracy.

Evaluation of different methods for determining growing degree-day thresholds in apricot cultivars

NASA Astrophysics Data System (ADS)

Ruml, Mirjana; Vuković, Ana; Milatović, Dragan

2010-07-01

The aim of this study was to examine different methods for determining growing degree-day (GDD) threshold temperatures for two phenological stages (full bloom and harvest) and select the optimal thresholds for a greater number of apricot ( Prunus armeniaca L.) cultivars grown in the Belgrade region. A 10-year data series were used to conduct the study. Several commonly used methods to determine the threshold temperatures from field observation were evaluated: (1) the least standard deviation in GDD; (2) the least standard deviation in days; (3) the least coefficient of variation in GDD; (4) regression coefficient; (5) the least standard deviation in days with a mean temperature above the threshold; (6) the least coefficient of variation in days with a mean temperature above the threshold; and (7) the smallest root mean square error between the observed and predicted number of days. In addition, two methods for calculating daily GDD, and two methods for calculating daily mean air temperatures were tested to emphasize the differences that can arise by different interpretations of basic GDD equation. The best agreement with observations was attained by method (7). The lower threshold temperature obtained by this method differed among cultivars from -5.6 to -1.7°C for full bloom, and from -0.5 to 6.6°C for harvest. However, the “Null” method (lower threshold set to 0°C) and “Fixed Value” method (lower threshold set to -2°C for full bloom and to 3°C for harvest) gave very good results. The limitations of the widely used method (1) and methods (5) and (6), which generally performed worst, are discussed in the paper.

Heart rate variability analysed by Poincaré plot in patients with metabolic syndrome.

PubMed

Kubičková, Alena; Kozumplík, Jiří; Nováková, Zuzana; Plachý, Martin; Jurák, Pavel; Lipoldová, Jolana

2016-01-01

The SD1 and SD2 indexes (standard deviations in two orthogonal directions of the Poincaré plot) carry similar information to the spectral density power of the high and low frequency bands but have the advantage of easier calculation and lesser stationarity dependence. ECG signals from metabolic syndrome (MetS) and control group patients during tilt table test under controlled breathing (20 breaths/minute) were obtained. SD1, SD2, SDRR (standard deviation of RR intervals) and RMSSD (root mean square of successive differences of RR intervals) were evaluated for 31 control group and 33 MetS subjects. Statistically significant lower values were observed in MetS patients in supine position (SD1: p=0.03, SD2: p=0.002, SDRR: p=0.006, RMSSD: p=0.01) and during tilt (SD2: p=0.004, SDRR: p=0.007). SD1 and SD2 combining the advantages of time and frequency domain methods, distinguish successfully between MetS and control subjects. Copyright © 2016 Elsevier Inc. All rights reserved.

Equalization of energy density in boiling water reactors (as exemplified by WB-50). Development and testing of WB -50 computational model on the basis of MCU-RR code

NASA Astrophysics Data System (ADS)

Chertkov, Yu B.; Disyuk, V. V.; Pimenov, E. Yu; Aksenova, N. V.

2017-01-01

Within the framework of research in possibility and prospects of power density equalization in boiling water reactors (as exemplified by WB-50) a work was undertaken to improve prior computational model of the WB-50 reactor implemented in MCU-RR software. Analysis of prior works showed that critical state calculations have deviation of calculated reactivity exceeding ±0.3 % (ΔKef/Kef) for minimum concentrations of boric acid in the reactor water and reaching 2 % for maximum concentration values. Axial coefficient of nonuniform burnup distribution reaches high values in the WB-50 reactor. Thus, the computational model needed refinement to take into account burnup inhomogeneity along the fuel assembly height. At this stage, computational results with mean square deviation of less than 0.7 % (ΔKef/Kef) and dispersion of design values of ±1 % (ΔK/K) shall be deemed acceptable. Further lowering of these parameters apparently requires root cause analysis of such large values and paying more attention to experimental measurement techniques.

Optimal random search for a single hidden target.

PubMed

Snider, Joseph

2011-01-01

A single target is hidden at a location chosen from a predetermined probability distribution. Then, a searcher must find a second probability distribution from which random search points are sampled such that the target is found in the minimum number of trials. Here it will be shown that if the searcher must get very close to the target to find it, then the best search distribution is proportional to the square root of the target distribution regardless of dimension. For a Gaussian target distribution, the optimum search distribution is approximately a Gaussian with a standard deviation that varies inversely with how close the searcher must be to the target to find it. For a network where the searcher randomly samples nodes and looks for the fixed target along edges, the optimum is either to sample a node with probability proportional to the square root of the out-degree plus 1 or not to do so at all.

Heart rate variability parameters in horses distinguish atrial fibrillation from sinus rhythm before and after successful electrical cardioversion.

PubMed

Broux, B; De Clercq, D; Decloedt, A; Ven, S; Vera, L; van Steenkiste, G; Mitchell, K; Schwarzwald, C; van Loon, G

2017-11-01

Atrial fibrillation (AF) is the most common pathological arrhythmia in horses. After successful treatment, recurrence is common. Heart rate monitors are easily applicable in horses and some devices offer basic heart rate variability (HRV) calculations. If HRV can be used to distinguish between AF and sinus rhythm (SR), this could become a monitoring tool for horses at risk for recurrence of AF. The purpose of this study was to assess whether in horses AF (before cardioversion) and SR (after cardioversion) can be differentiated based upon HRV parameters. Cohort study with internal controls. Six HRV parameters were determined in 20 horses, both in AF and in SR, at rest (2- and 5-min and 1- and 4-h recordings) and during exercise (walk and trot, 2-min recordings). Time-domain (standard deviation of the NN intervals, root mean squared successive differences in NN intervals and triangular index), frequency domain (low/high frequency ratio) and nonlinear parameters (standard deviation of the Poincaré plot [SD]1 and SD2) were used. Statistical analysis was done using paired Wilcoxon signed rank tests and receiver operating characteristic curves. HRV was higher during AF compared to SR. Results for the detection of AF were good (area under the receiver operating characteristic curve [AUC] 0.8-1) for most HRV parameters. Root mean squared successive differences in NN intervals and SD1 yielded the best results (AUC 0.9-1). Sensitivity and specificity were high for all parameters at all recordings, but highest during exercise. Although AUCs improved with longer recordings, short recordings were also good (AUC 0.8-1) for the detection of AF. In horses with frequent second degree atrioventricular block, HRV at rest is increased and recordings at walk or trot are recommended. Animals served as their own controls and there was no long-term follow-up to identify AF recurrence. AF (before cardioversion) and SR (after cardioversion) could be distinguished with HRV. This technique has promise as a monitoring tool in horses at risk for AF development. © 2017 EVJ Ltd.

Acute Sport-Related Concussion Screening for Collegiate Athletes Using an Instrumented Balance Assessment.

PubMed

Baracks, Joshua; Casa, Douglas J; Covassin, Tracey; Sacko, Ryan; Scarneo, Samantha E; Schnyer, David; Yeargin, Susan W; Neville, Christopher

2018-06-13

  Without a true criterion standard assessment, the sport-related concussion (SRC) diagnosis remains subjective. Inertial balance sensors have been proposed to improve acute SRC assessment, but few researchers have studied their clinical utility.   To determine if group differences exist when using objective measures of balance in a sample of collegiate athletes with recent SRCs and participants serving as the control group and to calculate sensitivity and specificity to determine the diagnostic utility of the inertial balance sensor for acute SRC injuries.   Cohort study.   Multicenter clinical trial.   We enrolled 48 participants with SRC (age = 20.62 ± 1.52 years, height = 179.76 ± 10.00 cm, mass = 83.92 ± 23.22 kg) and 45 control participants (age = 20.85 ± 1.42 years, height = 177.02 ± 9.59 cm, mass = 74.61 ± 14.92 kg) at 7 clinical sites in the United States. All were varsity or club collegiate athletes, and all participants with SRC were tested within 72 hours of SRC.   Balance performance was assessed using an inertial balance sensor. Two measures (root mean square [RMS] sway and 95% ellipse sway area) were analyzed to represent a range of general balance measures. Balance assessments were conducted in double-legged, single-legged, and tandem stances.   A main effect for group was associated with the root mean square sway measure ( F 1,91 = 11.75, P = .001), with the SRC group demonstrating balance deficits compared with the control group. We observed group differences in the 95% ellipse sway area measure for the double-legged ( F 1,91 = 11.59, P = .001), single-legged ( F 1,91 = 6.91, P = .01), and tandem ( F 1,91 = 7.54, P = .007) stances. Sensitivity was greatest using a cutoff value of 0.5 standard deviations (54% [specificity = 71%]), whereas specificity was greatest using a cutoff value of 2 standard deviations (98% [sensitivity = 33%]).   Inertial balance sensors may be useful tools for objectively measuring balance during acute SRC evaluation. However, low sensitivity suggests that they may be best used in conjunction with other assessments to form a comprehensive screening that may improve sensitivity.

Direct and simultaneous quantification of tannin mean degree of polymerization and percentage of galloylation in grape seeds using diffuse reflectance fourier transform-infrared spectroscopy.

PubMed

Pappas, Christos; Kyraleou, Maria; Voskidi, Eleni; Kotseridis, Yorgos; Taranilis, Petros A; Kallithraka, Stamatina

2015-02-01

The direct and simultaneous quantitative determination of the mean degree of polymerization (mDP) and the degree of galloylation (%G) in grape seeds were quantified using diffuse reflectance infrared Fourier transform spectroscopy and partial least squares (PLS). The results were compared with those obtained using the conventional analysis employing phloroglucinolysis as pretreatment followed by high performance liquid chromatography-UV and mass spectrometry detection. Infrared spectra were recorded in solid state samples after freeze drying. The 2nd derivative of the 1832 to 1416 and 918 to 739 cm(-1) spectral regions for the quantification of mDP, the 2nd derivative of the 1813 to 607 cm(-1) spectral region for the degree of %G determination and PLS regression were used. The determination coefficients (R(2) ) of mDP and %G were 0.99 and 0.98, respectively. The corresponding values of the root-mean-square error of calibration were found 0.506 and 0.692, the root-mean-square error of cross validation 0.811 and 0.921, and the root-mean-square error of prediction 0.612 and 0.801. The proposed method in comparison with the conventional method is simpler, less time consuming, more economical, and requires reduced quantities of chemical reagents and fewer sample pretreatment steps. It could be a starting point for the design of more specific models according to the requirements of the wineries. © 2015 Institute of Food Technologists®

Mass predictions of atomic nuclei in the infinite nuclear matter model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nayak, R.C., E-mail: rcnayak00@yahoo.com; Satpathy, L., E-mail: satpathy@iopb.res.in

We present here the mass excesses, binding energies, one- and two-neutron, one- and two-proton and {alpha}-particle separation energies of 6727 nuclei in the ranges 4{<=}Z{<=}120 and 8{<=}A{<=}303 calculated in the infinite nuclear matter model. Compared to our predictions of 1999 mass table, the present ones are obtained using larger data base of 2003 mass table of Wapstra and Audi and resorting to higher accuracy in the solutions of the {eta}-differential equations of the INM model. The local energy {eta}'s supposed to carry signature of the characteristic properties of nuclei are found to possess the predictive capability. In fact {eta}-systematics revealmore » new magic numbers in the drip-line regions giving rise to new islands of stability supported by relativistic mean field theoretic calculations. This is a manifestation of a new phenomenon where shell-effect overcomes the instability due to repulsive components of the nucleon-nucleon force broadening the stability peninsula. The two-neutron separation energy-systematics derived from the present mass predictions reveal a general new feature for the existence of islands of inversion in the exotic neutron-rich regions of nuclear landscape, apart from supporting the presently known islands around {sup 31}Na and {sup 62}Ti. The five global parameters representing the properties of infinite nuclear matter, the surface, the Coulomb and the pairing terms are retained as per our 1999 mass table. The root-mean-square deviation of the present mass-fit to 2198 known masses is 342 keV, while the mean deviation is 1.3 keV, reminiscent of no left-over systematic effects. This is a substantive improvement over our 1999 mass table having rms deviation of 401 keV and mean deviation of 9 keV for 1884 data nuclei.« less

ROBUST: an interactive FORTRAN-77 package for exploratory data analysis using parametric, ROBUST and nonparametric location and scale estimates, data transformations, normality tests, and outlier assessment

NASA Astrophysics Data System (ADS)

Rock, N. M. S.

ROBUST calculates 53 statistics, plus significance levels for 6 hypothesis tests, on each of up to 52 variables. These together allow the following properties of the data distribution for each variable to be examined in detail: (1) Location. Three means (arithmetic, geometric, harmonic) are calculated, together with the midrange and 19 high-performance robust L-, M-, and W-estimates of location (combined, adaptive, trimmed estimates, etc.) (2) Scale. The standard deviation is calculated along with the H-spread/2 (≈ semi-interquartile range), the mean and median absolute deviations from both mean and median, and a biweight scale estimator. The 23 location and 6 scale estimators programmed cover all possible degrees of robustness. (3) Normality: Distributions are tested against the null hypothesis that they are normal, using the 3rd (√ h1) and 4th ( b 2) moments, Geary's ratio (mean deviation/standard deviation), Filliben's probability plot correlation coefficient, and a more robust test based on the biweight scale estimator. These statistics collectively are sensitive to most usual departures from normality. (4) Presence of outliers. The maximum and minimum values are assessed individually or jointly using Grubbs' maximum Studentized residuals, Harvey's and Dixon's criteria, and the Studentized range. For a single input variable, outliers can be either winsorized or eliminated and all estimates recalculated iteratively as desired. The following data-transformations also can be applied: linear, log 10, generalized Box Cox power (including log, reciprocal, and square root), exponentiation, and standardization. For more than one variable, all results are tabulated in a single run of ROBUST. Further options are incorporated to assess ratios (of two variables) as well as discrete variables, and be concerned with missing data. Cumulative S-plots (for assessing normality graphically) also can be generated. The mutual consistency or inconsistency of all these measures helps to detect errors in data as well as to assess data-distributions themselves.

Validation of the thermophysiological model by Fiala for prediction of local skin temperatures

NASA Astrophysics Data System (ADS)

Martínez, Natividad; Psikuta, Agnes; Kuklane, Kalev; Quesada, José Ignacio Priego; de Anda, Rosa María Cibrián Ortiz; Soriano, Pedro Pérez; Palmer, Rosario Salvador; Corberán, José Miguel; Rossi, René Michel; Annaheim, Simon

2016-12-01

The most complete and realistic physiological data are derived from direct measurements during human experiments; however, they present some limitations such as ethical concerns, time and cost burden. Thermophysiological models are able to predict human thermal response in a wide range of environmental conditions, but their use is limited due to lack of validation. The aim of this work was to validate the thermophysiological model by Fiala for prediction of local skin temperatures against a dedicated database containing 43 different human experiments representing a wide range of conditions. The validation was conducted based on root-mean-square deviation (rmsd) and bias. The thermophysiological model by Fiala showed a good precision when predicting core and mean skin temperature (rmsd 0.26 and 0.92 °C, respectively) and also local skin temperatures for most body sites (average rmsd for local skin temperatures 1.32 °C). However, an increased deviation of the predictions was observed for the forehead skin temperature (rmsd of 1.63 °C) and for the thigh during exercising exposures (rmsd of 1.41 °C). Possible reasons for the observed deviations are lack of information on measurement circumstances (hair, head coverage interference) or an overestimation of the sweat evaporative cooling capacity for the head and thigh, respectively. This work has highlighted the importance of collecting details about the clothing worn and how and where the sensors were attached to the skin for achieving more precise results in the simulations.

Determining particle size and water content by near-infrared spectroscopy in the granulation of naproxen sodium.

PubMed

Bär, David; Debus, Heiko; Brzenczek, Sina; Fischer, Wolfgang; Imming, Peter

2018-03-20

Near-infrared spectroscopy is frequently used by the pharmaceutical industry to monitor and optimize several production processes. In combination with chemometrics, a mathematical-statistical technique, the following advantages of near-infrared spectroscopy can be applied: It is a fast, non-destructive, non-invasive, and economical analytical method. One of the most advanced and popular chemometric technique is the partial least square algorithm with its best applicability in routine and its results. The required reference analytic enables the analysis of various parameters of interest, for example, moisture content, particle size, and many others. Parameters like the correlation coefficient, root mean square error of prediction, root mean square error of calibration, and root mean square error of validation have been used for evaluating the applicability and robustness of these analytical methods developed. This study deals with investigating a Naproxen Sodium granulation process using near-infrared spectroscopy and the development of water content and particle-size methods. For the water content method, one should consider a maximum water content of about 21% in the granulation process, which must be confirmed by the loss on drying. Further influences to be considered are the constantly changing product temperature, rising to about 54 °C, the creation of hydrated states of Naproxen Sodium when using a maximum of about 21% water content, and the large quantity of about 87% Naproxen Sodium in the formulation. It was considered to use a combination of these influences in developing the near-infrared spectroscopy method for the water content of Naproxen Sodium granules. The "Root Mean Square Error" was 0.25% for calibration dataset and 0.30% for the validation dataset, which was obtained after different stages of optimization by multiplicative scatter correction and the first derivative. Using laser diffraction, the granules have been analyzed for particle sizes and obtaining the summary sieve sizes of >63 μm and >100 μm. The following influences should be considered for application in routine production: constant changes in water content up to 21% and a product temperature up to 54 °C. The different stages of optimization result in a "Root Mean Square Error" of 2.54% for the calibration data set and 3.53% for the validation set by using the Kubelka-Munk conversion and first derivative for the near-infrared spectroscopy method for a particle size >63 μm. For the near-infrared spectroscopy method using a particle size >100 μm, the "Root Mean Square Error" was 3.47% for the calibration data set and 4.51% for the validation set, while using the same pre-treatments. - The robustness and suitability of this methodology has already been demonstrated by its recent successful implementation in a routine granulate production process. Copyright © 2018 Elsevier B.V. All rights reserved.

Near infrared spectroscopy combined with multivariate analysis for monitoring the ethanol precipitation process of fraction I + II + III supernatant in human albumin separation

NASA Astrophysics Data System (ADS)

Li, Can; Wang, Fei; Zang, Lixuan; Zang, Hengchang; Alcalà, Manel; Nie, Lei; Wang, Mingyu; Li, Lian

2017-03-01

Nowadays, as a powerful process analytical tool, near infrared spectroscopy (NIRS) has been widely applied in process monitoring. In present work, NIRS combined with multivariate analysis was used to monitor the ethanol precipitation process of fraction I + II + III (FI + II + III) supernatant in human albumin (HA) separation to achieve qualitative and quantitative monitoring at the same time and assure the product's quality. First, a qualitative model was established by using principal component analysis (PCA) with 6 of 8 normal batches samples, and evaluated by the remaining 2 normal batches and 3 abnormal batches. The results showed that the first principal component (PC1) score chart could be successfully used for fault detection and diagnosis. Then, two quantitative models were built with 6 of 8 normal batches to determine the content of the total protein (TP) and HA separately by using partial least squares regression (PLS-R) strategy, and the models were validated by 2 remaining normal batches. The determination coefficient of validation (Rp2), root mean square error of cross validation (RMSECV), root mean square error of prediction (RMSEP) and ratio of performance deviation (RPD) were 0.975, 0.501 g/L, 0.465 g/L and 5.57 for TP, and 0.969, 0.530 g/L, 0.341 g/L and 5.47 for HA, respectively. The results showed that the established models could give a rapid and accurate measurement of the content of TP and HA. The results of this study indicated that NIRS is an effective tool and could be successfully used for qualitative and quantitative monitoring the ethanol precipitation process of FI + II + III supernatant simultaneously. This research has significant reference value for assuring the quality and improving the recovery ratio of HA in industrialization scale by using NIRS.

Near infrared spectroscopy combined with multivariate analysis for monitoring the ethanol precipitation process of fraction I+II+III supernatant in human albumin separation.

PubMed

Li, Can; Wang, Fei; Zang, Lixuan; Zang, Hengchang; Alcalà, Manel; Nie, Lei; Wang, Mingyu; Li, Lian

2017-03-15

Nowadays, as a powerful process analytical tool, near infrared spectroscopy (NIRS) has been widely applied in process monitoring. In present work, NIRS combined with multivariate analysis was used to monitor the ethanol precipitation process of fraction I+II+III (FI+II+III) supernatant in human albumin (HA) separation to achieve qualitative and quantitative monitoring at the same time and assure the product's quality. First, a qualitative model was established by using principal component analysis (PCA) with 6 of 8 normal batches samples, and evaluated by the remaining 2 normal batches and 3 abnormal batches. The results showed that the first principal component (PC1) score chart could be successfully used for fault detection and diagnosis. Then, two quantitative models were built with 6 of 8 normal batches to determine the content of the total protein (TP) and HA separately by using partial least squares regression (PLS-R) strategy, and the models were validated by 2 remaining normal batches. The determination coefficient of validation (R p 2 ), root mean square error of cross validation (RMSECV), root mean square error of prediction (RMSEP) and ratio of performance deviation (RPD) were 0.975, 0.501g/L, 0.465g/L and 5.57 for TP, and 0.969, 0.530g/L, 0.341g/L and 5.47 for HA, respectively. The results showed that the established models could give a rapid and accurate measurement of the content of TP and HA. The results of this study indicated that NIRS is an effective tool and could be successfully used for qualitative and quantitative monitoring the ethanol precipitation process of FI+II+III supernatant simultaneously. This research has significant reference value for assuring the quality and improving the recovery ratio of HA in industrialization scale by using NIRS. Copyright © 2016 Elsevier B.V. All rights reserved.

Visible and Near-Infrared Spectroscopy Analysis of a Polycyclic Aromatic Hydrocarbon in Soils

PubMed Central

Okparanma, Reuben N.; Mouazen, Abdul M.

2013-01-01

Visible and near-infrared (VisNIR) spectroscopy is becoming recognised by soil scientists as a rapid and cost-effective measurement method for hydrocarbons in petroleum-contaminated soils. This study investigated the potential application of VisNIR spectroscopy (350–2500 nm) for the prediction of phenanthrene, a polycyclic aromatic hydrocarbon (PAH), in soils. A total of 150 diesel-contaminated soil samples were used in the investigation. Partial least-squares (PLS) regression analysis with full cross-validation was used to develop models to predict the PAH compound. Results showed that the PAH compound was predicted well with residual prediction deviation of 2.0–2.32, root-mean-square error of prediction of 0.21–0.25 mg kg−1, and coefficient of determination (r 2) of 0.75–0.83. The mechanism of prediction was attributed to covariation of the PAH with clay and soil organic carbon. Overall, the results demonstrated that the methodology may be used for predicting phenanthrene in soils utilizing the interrelationship between clay and soil organic carbon. PMID:24453798

Evaluation of chemical parameters in soft mold-ripened cheese during ripening by mid-infrared spectroscopy.

PubMed

Martín-del-Campo, S T; Picque, D; Cosío-Ramírez, R; Corrieu, G

2007-06-01

The suitability of mid-infrared spectroscopy (MIR) to follow the evolution throughout ripening of specific physicochemical parameters in Camembert-type cheeses was evaluated. The infrared spectra were obtained directly from raw cheese samples deposited on an attenuated total reflectance crystal. Significant correlations were observed between physicochemical data, pH, acid-soluble nitrogen, nonprotein nitrogen, ammonia (NH4+), lactose, and lactic acid. Dry matter showed significant correlation only with lactose and nonprotein nitrogen. Principal components analysis factorial maps of physicochemical data showed a ripening evolution in 2 steps, from d 1 to d 7 and from d 8 to d 27, similar to that observed previously from infrared spectral data. Partial least squares regressions made it possible to obtain good prediction models for dry matter, acid-soluble nitrogen, nonprotein nitrogen, lactose, lactic acid, and NH4+ values from spectral data of raw cheese. The values of 3 statistical parameters (coefficient of determination, root mean square error of cross validation, and ratio prediction deviation) are satisfactory. Less precise models were obtained for pH.

Combination of multiple model population analysis and mid-infrared technology for the estimation of copper content in Tegillarca granosa

NASA Astrophysics Data System (ADS)

Hu, Meng-Han; Chen, Xiao-Jing; Ye, Peng-Chao; Chen, Xi; Shi, Yi-Jian; Zhai, Guang-Tao; Yang, Xiao-Kang

2016-11-01

The aim of this study was to use mid-infrared spectroscopy coupled with multiple model population analysis based on Monte Carlo-uninformative variable elimination for rapidly estimating the copper content of Tegillarca granosa. Copper-specific wavelengths were first extracted from the whole spectra, and subsequently, a least square-support vector machine was used to develop the prediction models. Compared with the prediction model based on full wavelengths, models that used 100 multiple MC-UVE selected wavelengths without and with bin operation showed comparable performances with Rp (root mean square error of Prediction) of 0.97 (14.60 mg/kg) and 0.94 (20.85 mg/kg) versus 0.96 (17.27 mg/kg), as well as ratio of percent deviation (number of wavelength) of 2.77 (407) and 1.84 (45) versus 2.32 (1762). The obtained results demonstrated that the mid-infrared technique could be used for estimating copper content in T. granosa. In addition, the proposed multiple model population analysis can eliminate uninformative, weakly informative and interfering wavelengths effectively, that substantially reduced the model complexity and computation time.

A QSAR study of integrase strand transfer inhibitors based on a large set of pyrimidine, pyrimidone, and pyridopyrazine carboxamide derivatives

NASA Astrophysics Data System (ADS)

de Campos, Luana Janaína; de Melo, Eduardo Borges

2017-08-01

In the present study, 199 compounds derived from pyrimidine, pyrimidone and pyridopyrazine carboxamides with inhibitory activity against HIV-1 integrase were modeled. Subsequently, a multivariate QSAR study was conducted with 54 molecules employed by Ordered Predictors Selection (OPS) and Partial Least Squares (PLS) for the selection of variables and model construction, respectively. Topological, electrotopological, geometric, and molecular descriptors were used. The selected real model was robust and free from chance correlation; in addition, it demonstrated favorable internal and external statistical quality. Once statistically validated, the training model was used to predict the activity of a second data set (n = 145). The root mean square deviation (RMSD) between observed and predicted values was 0.698. Although it is a value outside of the standards, only 15 (10.34%) of the samples exhibited higher residual values than 1 log unit, a result considered acceptable. Results of Williams and Euclidean applicability domains relative to the prediction showed that the predictions did not occur by extrapolation and that the model is representative of the chemical space of test compounds.

Oceanwide gravity anomalies from Geos-3, Seasat and Geosat altimeter data

NASA Technical Reports Server (NTRS)

Rapp, Richard H.; Basic, Tomislav

1992-01-01

Three kinds of satellite altimeter data have been combined, along with 5 x 5 arcmin bathymetric data, to calculate a 0.125 deg ocean wide gridded set of 2.3 x 10 exp 6 free-air gravity anomalies. The procedure used was least squares collocation that yields the predicted anomaly and standard deviation. The value of including the bathymetric data was shown in a test around the Dowd Seamount where the root mean square (rms) difference between ship gravity measurements decreased from +/- 40 mgal to +/- 20 mgal when the bathymetry was included. Comparisons between the predicted anomalies and ship gravity data is described in three cases. In the Banda Sea the rms differences were +/- 20 mgal for two lines. In the South Atlantic rms differences over lines of 2000 km in length were +/- 7 mgal. For cruise data in the Antarctica region the discrepancies were +/- 12 mgal. Comparisons of anomalies derived from the Geosat geodetic mission data by Marks and McAdoo (1992) with ship dta gave differences of +/- 6 mgal showing the value of the much denser Geosat geodetic mission altimeter data.

A feasibility study on the measurement of tree trunks in forests using multi-scale vertical images

NASA Astrophysics Data System (ADS)

Berveglieri, A.; Oliveira, R. O.; Tommaselli, A. M. G.

2014-06-01

The determination of the Diameter at Breast Height (DBH) is an important variable that contributes to several studies on forest, e.g., environmental monitoring, tree growth, volume of wood, and biomass estimation. This paper presents a preliminary technique for the measurement of tree trunks using terrestrial images collected with a panoramic camera in nadir view. A multi-scale model is generated with these images. Homologue points on the trunk surface are measured over the images and their ground coordinates are determined by intersection of rays. The resulting XY coordinates of each trunk, defining an arc shape, can be used as observations in a circle fitting by least squares. Then, the DBH of each trunk is calculated using an estimated radius. Experiments were performed in two urban forest areas to assess the approach. In comparison with direct measurements on the trunks taken with a measuring tape, the discrepancies presented a Root Mean Square Error (RMSE) of 1.8 cm with a standard deviation of 0.7 cm. These results demonstrate compatibility with manual measurements and confirm the feasibility of the proposed technique.

Assessment and Challenges of Ligand Docking into Comparative Models of G-Protein Coupled Receptors

PubMed Central

Frimurer, Thomas M.; Meiler, Jens

2013-01-01

The rapidly increasing number of high-resolution X-ray structures of G-protein coupled receptors (GPCRs) creates a unique opportunity to employ comparative modeling and docking to provide valuable insight into the function and ligand binding determinants of novel receptors, to assist in virtual screening and to design and optimize drug candidates. However, low sequence identity between receptors, conformational flexibility, and chemical diversity of ligands present an enormous challenge to molecular modeling approaches. It is our hypothesis that rapid Monte-Carlo sampling of protein backbone and side-chain conformational space with Rosetta can be leveraged to meet this challenge. This study performs unbiased comparative modeling and docking methodologies using 14 distinct high-resolution GPCRs and proposes knowledge-based filtering methods for improvement of sampling performance and identification of correct ligand-receptor interactions. On average, top ranked receptor models built on template structures over 50% sequence identity are within 2.9 Å of the experimental structure, with an average root mean square deviation (RMSD) of 2.2 Å for the transmembrane region and 5 Å for the second extracellular loop. Furthermore, these models are consistently correlated with low Rosetta energy score. To predict their binding modes, ligand conformers of the 14 ligands co-crystalized with the GPCRs were docked against the top ranked comparative models. In contrast to the comparative models themselves, however, it remains difficult to unambiguously identify correct binding modes by score alone. On average, sampling performance was improved by 103 fold over random using knowledge-based and energy-based filters. In assessing the applicability of experimental constraints, we found that sampling performance is increased by one order of magnitude for every 10 residues known to contact the ligand. Additionally, in the case of DOR, knowledge of a single specific ligand-protein contact improved sampling efficiency 7 fold. These findings offer specific guidelines which may lead to increased success in determining receptor-ligand complexes. PMID:23844000

In silico designing of hyper-glycosylated analogs for the human coagulation factor IX.

PubMed

Ghasemi, Fahimeh; Zomorodipour, Alireza; Karkhane, Ali Asghar; Khorramizadeh, M Reza

2016-07-01

N-glycosylation is a process during which a glycan moiety attaches to the asparagine residue in the N-glycosylation consensus sequence (Asn-Xxx-Ser/Thr), where Xxx can be any amino acid except proline. Introduction of a new N-glycosylation site into a protein backbone leads to its hyper-glycosylation, and may improve the protein properties such as solubility, folding, stability, and secretion. Glyco-engineering is an approach to facilitate the hyper-glycosylation of recombinant proteins by application of the site-directed mutagenesis methods. In this regard, selection of a suitable location on the surface of a protein for introduction of a new N-glycosylation site is a main concern. In this work, a computational approach was conducted to select suitable location(s) for introducing new N-glycosylation sites into the human coagulation factor IX (hFIX). With this aim, the first 45 residues of mature hFIX were explored to find out suitable positions for introducing either Asn or Ser/Thr residues, to create new N-glycosylation site(s). Our exploration lead to detection of five potential positions, for hyper-glycosylation. For each suggested position, an analog was defined and subjected for N-glycosylation efficiency prediction. After generation of three-dimensional structures, by homology-based modeling, the five designed analogs were examined by molecular dynamic (MD) simulations, to predict their stability levels and probable structural distortions caused by amino acid substitutions, relative to the native counterpart. Three out of five suggested analogs, namely; E15T, K22N, and R37N, reached equilibration state with relatively constant Root Mean Square Deviation values. Additional analysis on the data obtained during MD simulations, lead us to conclude that, R37N is the only qualified analog with the most similar structure and dynamic behavior to that of the native counterpart, to be considered for further experimental investigations. Copyright © 2016 Elsevier Inc. All rights reserved.

Prediction of protein loop conformations using multiscale modeling methods with physical energy scoring functions.

PubMed

Olson, Mark A; Feig, Michael; Brooks, Charles L

2008-04-15

This article examines ab initio methods for the prediction of protein loops by a computational strategy of multiscale conformational sampling and physical energy scoring functions. Our approach consists of initial sampling of loop conformations from lattice-based low-resolution models followed by refinement using all-atom simulations. To allow enhanced conformational sampling, the replica exchange method was implemented. Physical energy functions based on CHARMM19 and CHARMM22 parameterizations with generalized Born (GB) solvent models were applied in scoring loop conformations extracted from the lattice simulations and, in the case of all-atom simulations, the ensemble of conformations were generated and scored with these models. Predictions are reported for 25 loop segments, each eight residues long and taken from a diverse set of 22 protein structures. We find that the simulations generally sampled conformations with low global root-mean-square-deviation (RMSD) for loop backbone coordinates from the known structures, whereas clustering conformations in RMSD space and scoring detected less favorable loop structures. Specifically, the lattice simulations sampled basins that exhibited an average global RMSD of 2.21 +/- 1.42 A, whereas clustering and scoring the loop conformations determined an RMSD of 3.72 +/- 1.91 A. Using CHARMM19/GB to refine the lattice conformations improved the sampling RMSD to 1.57 +/- 0.98 A and detection to 2.58 +/- 1.48 A. We found that further improvement could be gained from extending the upper temperature in the all-atom refinement from 400 to 800 K, where the results typically yield a reduction of approximately 1 A or greater in the RMSD of the detected loop. Overall, CHARMM19 with a simple pairwise GB solvent model is more efficient at sampling low-RMSD loop basins than CHARMM22 with a higher-resolution modified analytical GB model; however, the latter simulation method provides a more accurate description of the all-atom energy surface, yet demands a much greater computational cost. (c) 2007 Wiley Periodicals, Inc.

C(α) torsion angles as a flexible criterion to extract secrets from a molecular dynamics simulation.

PubMed

Victor Paul Raj, Fredrick Robin Devadoss; Exner, Thomas E

2014-04-01

Given the increasing complexity of simulated molecular systems, and the fact that simulation times have now reached milliseconds to seconds, immense amounts of data (in the gigabyte to terabyte range) are produced in current molecular dynamics simulations. Manual analysis of these data is a very time-consuming task, and important events that lead from one intermediate structure to another can become occluded in the noise resulting from random thermal fluctuations. To overcome these problems and facilitate a semi-automated data analysis, we introduce in this work a measure based on C(α) torsion angles: torsion angles formed by four consecutive C(α) atoms. This measure describes changes in the backbones of large systems on a residual length scale (i.e., a small number of residues at a time). Cluster analysis of individual C(α) torsion angles and its fuzzification led to continuous time patches representing (meta)stable conformations and to the identification of events acting as transitions between these conformations. The importance of a change in torsion angle to structural integrity is assessed by comparing this change to the average fluctuations in the same torsion angle over the complete simulation. Using this novel measure in combination with other measures such as the root mean square deviation (RMSD) and time series of distance measures, we performed an in-depth analysis of a simulation of the open form of DNA polymerase I. The times at which major conformational changes occur and the most important parts of the molecule and their interrelations were pinpointed in this analysis. The simultaneous determination of the time points and localizations of major events is a significant advantage of the new bottom-up approach presented here, as compared to many other (top-down) approaches in which only the similarity of the complete structure is analyzed.

Analysis of Femtosecond Laser Assisted Capsulotomy Cutting Edges and Manual Capsulorhexis Using Environmental Scanning Electron Microscopy

PubMed Central

Serrao, Sebastiano; Lombardo, Giuseppe; Desiderio, Giovanni; Buratto, Lucio; Schiano-Lomoriello, Domenico; Pileri, Marco; Lombardo, Marco

2014-01-01

Purpose. To investigate the structure and irregularity of the capsulotomy cutting edges created by two femtosecond (FS) laser platforms in comparison with manual continuous circular capsulorhexis (CCC) using environmental scanning electron microscopy (eSEM). Methods. Ten anterior capsulotomies were obtained using two different FS laser cataract platforms (LenSx, n = 5, and Victus, n = 5). In addition, five manual CCC (n = 5) were obtained using a rhexis forceps. The specimens were imaged by eSEM (FEI Quanta 400, OR, USA). Objective metrics, which included the arithmetic mean deviation of the surface (Sa) and the root-mean-square deviation of the surface (Sq), were used to evaluate the irregularity of both the FS laser capsulotomies and the manual CCC cutting edges. Results. Several microirregularities were shown across the FS laser capsulotomy cutting edges. The edges of manually torn capsules were shown, by comparison of Sa and Sq values, to be smoother (P < 0.05) than the FS laser capsulotomy edges. Conclusions. Work is needed to understand whether the FS laser capsulotomy edge microirregularities, not seen in manual CCC, may act as focal points for the concentration of stress that would increase the risk of capsular tear during phacoemulsification as recently reported in the literature. PMID:25505977

Analysis of femtosecond laser assisted capsulotomy cutting edges and manual capsulorhexis using environmental scanning electron microscopy.

PubMed

Serrao, Sebastiano; Lombardo, Giuseppe; Desiderio, Giovanni; Buratto, Lucio; Schiano-Lomoriello, Domenico; Pileri, Marco; Lombardo, Marco

2014-01-01

Purpose. To investigate the structure and irregularity of the capsulotomy cutting edges created by two femtosecond (FS) laser platforms in comparison with manual continuous circular capsulorhexis (CCC) using environmental scanning electron microscopy (eSEM). Methods. Ten anterior capsulotomies were obtained using two different FS laser cataract platforms (LenSx, n = 5, and Victus, n = 5). In addition, five manual CCC (n = 5) were obtained using a rhexis forceps. The specimens were imaged by eSEM (FEI Quanta 400, OR, USA). Objective metrics, which included the arithmetic mean deviation of the surface (Sa) and the root-mean-square deviation of the surface (Sq), were used to evaluate the irregularity of both the FS laser capsulotomies and the manual CCC cutting edges. Results. Several microirregularities were shown across the FS laser capsulotomy cutting edges. The edges of manually torn capsules were shown, by comparison of Sa and Sq values, to be smoother (P < 0.05) than the FS laser capsulotomy edges. Conclusions. Work is needed to understand whether the FS laser capsulotomy edge microirregularities, not seen in manual CCC, may act as focal points for the concentration of stress that would increase the risk of capsular tear during phacoemulsification as recently reported in the literature.

Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters

PubMed Central

Zgarbová, Marie; Luque, F. Javier; Šponer, Jiří; Cheatham, Thomas E.; Otyepka, Michal; Jurečka, Petr

2013-01-01

We present a refinement of the backbone torsion parameters ε and ζ of the Cornell et al. AMBER force field for DNA simulations. The new parameters, denoted as εζOL1, were derived from quantum-mechanical calculations with inclusion of conformation-dependent solvation effects according to the recently reported methodology (J. Chem. Theory Comput. 2012, 7(9), 2886-2902). The performance of the refined parameters was analyzed by means of extended molecular dynamics (MD) simulations for several representative systems. The results showed that the εζOL1 refinement improves the backbone description of B-DNA double helices and G-DNA stem. In B-DNA simulations, we observed an average increase of the helical twist and narrowing of the major groove, thus achieving better agreement with X-ray and solution NMR data. The balance between populations of BI and BII backbone substates was shifted towards the BII state, in better agreement with ensemble-refined solution experimental results. Furthermore, the refined parameters decreased the backbone RMS deviations in B-DNA MD simulations. In the antiparallel guanine quadruplex (G-DNA) the εζOL1 modification improved the description of non-canonical α/γ backbone substates, which were shown to be coupled to the ε/ζ torsion potential. Thus, the refinement is suggested as a possible alternative to the current ε/ζ torsion potential, which may enable more accurate modeling of nucleic acids. However, long-term testing is recommended before its routine application in DNA simulations. PMID:24058302

Guided endodontics: accuracy of a novel method for guided access cavity preparation and root canal location.

PubMed

Zehnder, M S; Connert, T; Weiger, R; Krastl, G; Kühl, S

2016-10-01

To present a novel method utilizing 3D printed templates to gain guided access to root canals and to evaluate its accuracy in vitro. Sixty extracted human teeth were placed into six maxillary jaw models. Preoperative CBCT scans were matched with intra-oral scans using the coDiagnostix(™) software. Access cavities, sleeves and templates for guidance were virtually planned. Templates were produced by a 3D printer. After access cavity preparation by two operators, a postoperative CBCT scan was superimposed on the virtual planning. Accuracy was measured by calculating the deviation of planned and prepared cavities in three dimensions and angle. Ninety-five per cent confidence intervals were calculated for both operators. All root canals were accessible after cavity preparation with 'Guided Endodontics'. Deviations of planned and prepared access cavities were low with means ranging from 0.16 to 0.21 mm for different aspects at the base of the bur and 0.17-0.47 mm at the tip of the bur. Mean of angle deviation was 1.81°. Overlapping 95% confidence intervals revealed no significant difference between operators. 'Guided Endodontics' allowed an accurate access cavity preparation up to the apical third of the root utilizing printed templates for guidance. All root canals were accessible after preparation. © 2015 International Endodontic Journal. Published by John Wiley & Sons Ltd.

Systematic study of anharmonic features in a principal component analysis of gramicidin A.

PubMed

Kurylowicz, Martin; Yu, Ching-Hsing; Pomès, Régis

2010-02-03

We use principal component analysis (PCA) to detect functionally interesting collective motions in molecular-dynamics simulations of membrane-bound gramicidin A. We examine the statistical and structural properties of all PCA eigenvectors and eigenvalues for the backbone and side-chain atoms. All eigenvalue spectra show two distinct power-law scaling regimes, quantitatively separating large from small covariance motions. Time trajectories of the largest PCs converge to Gaussian distributions at long timescales, but groups of small-covariance PCs, which are usually ignored as noise, have subdiffusive distributions. These non-Gaussian distributions imply anharmonic motions on the free-energy surface. We characterize the anharmonic components of motion by analyzing the mean-square displacement for all PCs. The subdiffusive components reveal picosecond-scale oscillations in the mean-square displacement at frequencies consistent with infrared measurements. In this regime, the slowest backbone mode exhibits tilting of the peptide planes, which allows carbonyl oxygen atoms to provide surrogate solvation for water and cation transport in the channel lumen. Higher-frequency modes are also apparent, and we describe their vibrational spectra. Our findings expand the utility of PCA for quantifying the essential features of motion on the anharmonic free-energy surface made accessible by atomistic molecular-dynamics simulations. Copyright (c) 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

[NIR Assignment of Magnolol by 2D-COS Technology and Model Application Huoxiangzhengqi Oral Liduid].

PubMed

Pei, Yan-ling; Wu, Zhi-sheng; Shi, Xin-yuan; Pan, Xiao-ning; Peng, Yan-fang; Qiao, Yan-jiang

2015-08-01

Near infrared (NIR) spectroscopy assignment of Magnolol was performed using deuterated chloroform solvent and two-dimensional correlation spectroscopy (2D-COS) technology. According to the synchronous spectra of deuterated chloroform solvent and Magnolol, 1365~1455, 1600~1720, 2000~2181 and 2275~2465 nm were the characteristic absorption of Magnolol. Connected with the structure of Magnolol, 1440 nm was the stretching vibration of phenolic group O-H, 1679 nm was the stretching vibration of aryl and methyl which connected with aryl, 2117, 2304, 2339 and 2370 nm were the combination of the stretching vibration, bending vibration and deformation vibration for aryl C-H, 2445 nm were the bending vibration of methyl which linked with aryl group, these bands attribut to the characteristics of Magnolol. Huoxiangzhengqi Oral Liduid was adopted to study the Magnolol, the characteristic band by spectral assignment and the band by interval Partial Least Squares (iPLS) and Synergy interval Partial Least Squares (SiPLS) were used to establish Partial Least Squares (PLS) quantitative model, the coefficient of determination Rcal(2) and Rpre(2) were greater than 0.99, the Root Mean of Square Error of Calibration (RM-SEC), Root Mean of Square Error of Cross Validation (RMSECV) and Root Mean of Square Error of Prediction (RMSEP) were very small. It indicated that the characteristic band by spectral assignment has the same results with the Chemometrics in PLS model. It provided a reference for NIR spectral assignment of chemical compositions in Chinese Materia Medica, and the band filters of NIR were interpreted.

Parameterizing the binding properties of dissolved organic matter with default values skews the prediction of copper solution speciation and ecotoxicity in soil.

PubMed

Djae, Tanalou; Bravin, Matthieu N; Garnier, Cédric; Doelsch, Emmanuel

2017-04-01

Parameterizing speciation models by setting the percentage of dissolved organic matter (DOM) that is reactive (% r-DOM) toward metal cations at a single 65% default value is very common in predictive ecotoxicology. The authors tested this practice by comparing the free copper activity (pCu 2+  = -log 10 [Cu 2+ ]) measured in 55 soil sample solutions with pCu 2+ predicted with the Windermere humic aqueous model (WHAM) parameterized by default. Predictions of Cu toxicity to soil organisms based on measured or predicted pCu 2+ were also compared. Default WHAM parameterization substantially skewed the prediction of measured pCu 2+ by up to 2.7 pCu 2+ units (root mean square residual = 0.75-1.3) and subsequently the prediction of Cu toxicity for microbial functions, invertebrates, and plants by up to 36%, 45%, and 59% (root mean square residuals ≤9 %, 11%, and 17%), respectively. Reparametrizing WHAM by optimizing the 2 DOM binding properties (i.e., % r-DOM and the Cu complexation constant) within a physically realistic value range much improved the prediction of measured pCu 2+ (root mean square residual = 0.14-0.25). Accordingly, this WHAM parameterization successfully predicted Cu toxicity for microbial functions, invertebrates, and plants (root mean square residual ≤3.4%, 4.4%, and 5.8%, respectively). Thus, it is essential to account for the real heterogeneity in DOM binding properties for relatively accurate prediction of Cu speciation in soil solution and Cu toxic effects on soil organisms. Environ Toxicol Chem 2017;36:898-905. © 2016 SETAC. © 2016 SETAC.

Analysis of S-box in Image Encryption Using Root Mean Square Error Method

NASA Astrophysics Data System (ADS)

Hussain, Iqtadar; Shah, Tariq; Gondal, Muhammad Asif; Mahmood, Hasan

2012-07-01

The use of substitution boxes (S-boxes) in encryption applications has proven to be an effective nonlinear component in creating confusion and randomness. The S-box is evolving and many variants appear in literature, which include advanced encryption standard (AES) S-box, affine power affine (APA) S-box, Skipjack S-box, Gray S-box, Lui J S-box, residue prime number S-box, Xyi S-box, and S8 S-box. These S-boxes have algebraic and statistical properties which distinguish them from each other in terms of encryption strength. In some circumstances, the parameters from algebraic and statistical analysis yield results which do not provide clear evidence in distinguishing an S-box for an application to a particular set of data. In image encryption applications, the use of S-boxes needs special care because the visual analysis and perception of a viewer can sometimes identify artifacts embedded in the image. In addition to existing algebraic and statistical analysis already used for image encryption applications, we propose an application of root mean square error technique, which further elaborates the results and enables the analyst to vividly distinguish between the performances of various S-boxes. While the use of the root mean square error analysis in statistics has proven to be effective in determining the difference in original data and the processed data, its use in image encryption has shown promising results in estimating the strength of the encryption method. In this paper, we show the application of the root mean square error analysis to S-box image encryption. The parameters from this analysis are used in determining the strength of S-boxes

Empirical mass formula with proton-neutron interaction

NASA Astrophysics Data System (ADS)

Tachibana, Takahiro; Uno, Masahiro; Yamada, So; Yamada, Masami

1987-12-01

An atomic mass formula consisting of a gross part, and averge even-odd part and an empirical shell part is studied. The gross part is, apart from a small atomic term, taken to be the sum of nucleon rest masses. Coulomb energies and a polynomial in A1/3 and ‖N-Z‖/A. The shell part includes, in addition to proton and neutron support of nuclear magicities and the cooperative deformation effect. After the first construction of such a formula, refinements have been made in two respects. One is a separate treatment of Z=N odd-odd nuclei suggested by a quartet model, and the other is an improvement of the proton neutron interaction term. By these refinements the root-mean-square deviation of calculated masses from the 1986 Audi-Wapstra masses has been reduced from 538 keV to 460 keV.

Non-common path aberration correction in an adaptive optics scanning ophthalmoscope.

PubMed

Sulai, Yusufu N; Dubra, Alfredo

2014-09-01

The correction of non-common path aberrations (NCPAs) between the imaging and wavefront sensing channel in a confocal scanning adaptive optics ophthalmoscope is demonstrated. NCPA correction is achieved by maximizing an image sharpness metric while the confocal detection aperture is temporarily removed, effectively minimizing the monochromatic aberrations in the illumination path of the imaging channel. Comparison of NCPA estimated using zonal and modal orthogonal wavefront corrector bases provided wavefronts that differ by ~λ/20 in root-mean-squared (~λ/30 standard deviation). Sequential insertion of a cylindrical lens in the illumination and light collection paths of the imaging channel was used to compare image resolution after changing the wavefront correction to maximize image sharpness and intensity metrics. Finally, the NCPA correction was incorporated into the closed-loop adaptive optics control by biasing the wavefront sensor signals without reducing its bandwidth.

Femtosecond-level timing fluctuation suppression in atmospheric frequency transfer with passive phase conjunction correction.

PubMed

Sun, Fuyu; Hou, Dong; Zhang, Danian; Tian, Jie; Hu, Jianguo; Huang, Xianhe; Chen, Shijun

2017-09-04

We demonstrate femtosecond-level timing fluctuation suppression in indoor atmospheric comb-based frequency transfer with a passive phase conjunction correction technique. Timing fluctuations and Allan deviations are both measured to characterize the excess frequency instability incurred during the frequency transfer process. By transferring a 2 GHz microwave over a 52-m long free-space link in 5000 s, the total root-mean-square (RMS) timing fluctuation was measured to be about 280 fs with a fractional frequency instability on the order of 3 × 10 -13 at 1 s and 6 × 10 -17 at 1000 s. This atmospheric comb-based frequency transfer with passive phase conjunction correction can be used to build an atomic clock-based free-space frequency transmission link because its instability is less than that of a commercial Cs or H-master clock.

Detection of genetically modified soybean in crude soybean oil.

PubMed

Nikolić, Zorica; Vasiljević, Ivana; Zdjelar, Gordana; Ðorđević, Vuk; Ignjatov, Maja; Jovičić, Dušica; Milošević, Dragana

2014-02-15

In order to detect presence and quantity of Roundup Ready (RR) soybean in crude oil extracted from soybean seed with a different percentage of GMO seed two extraction methods were used, CTAB and DNeasy Plant Mini Kit. The amplifications of lectin gene, used to check the presence of soybean DNA, were not achieved in all CTAB extracts of DNA, while commercial kit gave satisfactory results. Comparing actual and estimated GMO content between two extraction methods, root mean square deviation for kit is 0.208 and for CTAB is 2.127, clearly demonstrated superiority of kit over CTAB extraction. The results of quantification evidently showed that if the oil samples originate from soybean seed with varying percentage of RR, it is possible to monitor the GMO content at the first stage of processing crude oil. Copyright © 2013 Elsevier Ltd. All rights reserved.

MoFvAb: Modeling the Fv region of antibodies

PubMed Central

Bujotzek, Alexander; Fuchs, Angelika; Qu, Changtao; Benz, Jörg; Klostermann, Stefan; Antes, Iris; Georges, Guy

2015-01-01

Knowledge of the 3-dimensional structure of the antigen-binding region of antibodies enables numerous useful applications regarding the design and development of antibody-based drugs. We present a knowledge-based antibody structure prediction methodology that incorporates concepts that have arisen from an applied antibody engineering environment. The protocol exploits the rich and continuously growing supply of experimentally derived antibody structures available to predict CDR loop conformations and the packing of heavy and light chain quickly and without user intervention. The homology models are refined by a novel antibody-specific approach to adapt and rearrange sidechains based on their chemical environment. The method achieves very competitive all-atom root mean square deviation values in the order of 1.5 Å on different evaluation datasets consisting of both known and previously unpublished antibody crystal structures. PMID:26176812

Markov state models of protein misfolding

NASA Astrophysics Data System (ADS)

Sirur, Anshul; De Sancho, David; Best, Robert B.

2016-02-01

Markov state models (MSMs) are an extremely useful tool for understanding the conformational dynamics of macromolecules and for analyzing MD simulations in a quantitative fashion. They have been extensively used for peptide and protein folding, for small molecule binding, and for the study of native ensemble dynamics. Here, we adapt the MSM methodology to gain insight into the dynamics of misfolded states. To overcome possible flaws in root-mean-square deviation (RMSD)-based metrics, we introduce a novel discretization approach, based on coarse-grained contact maps. In addition, we extend the MSM methodology to include "sink" states in order to account for the irreversibility (on simulation time scales) of processes like protein misfolding. We apply this method to analyze the mechanism of misfolding of tandem repeats of titin domains, and how it is influenced by confinement in a chaperonin-like cavity.

Development of variable pathlength UV-vis spectroscopy combined with partial-least-squares regression for wastewater chemical oxygen demand (COD) monitoring.

PubMed

Chen, Baisheng; Wu, Huanan; Li, Sam Fong Yau

2014-03-01

To overcome the challenging task to select an appropriate pathlength for wastewater chemical oxygen demand (COD) monitoring with high accuracy by UV-vis spectroscopy in wastewater treatment process, a variable pathlength approach combined with partial-least squares regression (PLSR) was developed in this study. Two new strategies were proposed to extract relevant information of UV-vis spectral data from variable pathlength measurements. The first strategy was by data fusion with two data fusion levels: low-level data fusion (LLDF) and mid-level data fusion (MLDF). Predictive accuracy was found to improve, indicated by the lower root-mean-square errors of prediction (RMSEP) compared with those obtained for single pathlength measurements. Both fusion levels were found to deliver very robust PLSR models with residual predictive deviations (RPD) greater than 3 (i.e. 3.22 and 3.29, respectively). The second strategy involved calculating the slopes of absorbance against pathlength at each wavelength to generate slope-derived spectra. Without the requirement to select the optimal pathlength, the predictive accuracy (RMSEP) was improved by 20-43% as compared to single pathlength spectroscopy. Comparing to nine-factor models from fusion strategy, the PLSR model from slope-derived spectroscopy was found to be more parsimonious with only five factors and more robust with residual predictive deviation (RPD) of 3.72. It also offered excellent correlation of predicted and measured COD values with R(2) of 0.936. In sum, variable pathlength spectroscopy with the two proposed data analysis strategies proved to be successful in enhancing prediction performance of COD in wastewater and showed high potential to be applied in on-line water quality monitoring. Copyright © 2013 Elsevier B.V. All rights reserved.

Accuracy assessment of TanDEM-X IDEM using airborne LiDAR on the area of Poland

NASA Astrophysics Data System (ADS)

Woroszkiewicz, Małgorzata; Ewiak, Ireneusz; Lulkowska, Paulina

2017-06-01

The TerraSAR-X add-on for Digital Elevation Measurement (TanDEM-X) mission launched in 2010 is another programme - after the Shuttle Radar Topography Mission (SRTM) in 2000 - that uses space-borne radar interferometry to build a global digital surface model. This article presents the accuracy assessment of the TanDEM-X intermediate Digital Elevation Model (IDEM) provided by the German Aerospace Center (DLR) under the project "Accuracy assessment of a Digital Elevation Model based on TanDEM-X data" for the southwestern territory of Poland. The study area included: open terrain, urban terrain and forested terrain. Based on a set of 17,498 reference points acquired by airborne laser scanning, the mean errors of average heights and standard deviations were calculated for areas with a terrain slope below 2 degrees, between 2 and 6 degrees and above 6 degrees. The absolute accuracy of the IDEM data for the analysed area, expressed as a root mean square error (Total RMSE), was 0.77 m.

Predicting Stability Constants for Uranyl Complexes Using Density Functional Theory

DOE PAGES

Vukovic, Sinisa; Hay, Benjamin P.; Bryantsev, Vyacheslav S.

2015-04-02

The ability to predict the equilibrium constants for the formation of 1:1 uranyl:ligand complexes (log K 1 values) provides the essential foundation for the rational design of ligands with enhanced uranyl affinity and selectivity. We also use density functional theory (B3LYP) and the IEFPCM continuum solvation model to compute aqueous stability constants for UO 2 2+ complexes with 18 donor ligands. Theoretical calculations permit reasonably good estimates of relative binding strengths, while the absolute log K 1 values are significantly overestimated. Accurate predictions of the absolute log K 1 values (root mean square deviation from experiment < 1.0 for logmore » K 1 values ranging from 0 to 16.8) can be obtained by fitting the experimental data for two groups of mono and divalent negative oxygen donor ligands. The utility of correlations is demonstrated for amidoxime and imide dioxime ligands, providing a useful means of screening for new ligands with strong chelate capability to uranyl.« less

Large-aperture space optical system testing based on the scanning Hartmann.

PubMed

Wei, Haisong; Yan, Feng; Chen, Xindong; Zhang, Hao; Cheng, Qiang; Xue, Donglin; Zeng, Xuefeng; Zhang, Xuejun

2017-03-10

Based on the Hartmann testing principle, this paper proposes a novel image quality testing technology which applies to a large-aperture space optical system. Compared with the traditional testing method through a large-aperture collimator, the scanning Hartmann testing technology has great advantages due to its simple structure, low cost, and ability to perform wavefront measurement of an optical system. The basic testing principle of the scanning Hartmann testing technology, data processing method, and simulation process are presented in this paper. Certain simulation results are also given to verify the feasibility of this technology. Furthermore, a measuring system is developed to conduct a wavefront measurement experiment for a 200 mm aperture optical system. The small deviation (6.3%) of root mean square (RMS) between experimental results and interferometric results indicates that the testing system can measure low-order aberration correctly, which means that the scanning Hartmann testing technology has the ability to test the imaging quality of a large-aperture space optical system.

Effects of an Off-Axis Pivoting Elliptical Training Program on Gait Function in Persons With Spastic Cerebral Palsy: A Preliminary Study.

PubMed

Tsai, Liang-Ching; Ren, Yupeng; Gaebler-Spira, Deborah J; Revivo, Gadi A; Zhang, Li-Qun

2017-07-01

This preliminary study examined the effects of off-axis elliptical training on reducing transverse-plane gait deviations and improving gait function in 8 individuals with cerebral palsy (CP) (15.5 ± 4.1 years) who completed an training program using a custom-made elliptical trainer that allows transverse-plane pivoting of the footplates during exercise. Lower-extremity off-axis control during elliptical exercise was evaluated by quantifying the root-mean-square and maximal angular displacement of the footplate pivoting angle. Lower-extremity pivoting strength was assessed. Gait function and balance were evaluated using 10-m walk test, 6-minute-walk test, and Pediatric Balance Scale. Toe-in angles during gait were quantified. Participants with CP demonstrated a significant decrease in the pivoting angle (root mean square and maximal angular displacement; effect size, 1.00-2.00) and increase in the lower-extremity pivoting strength (effect size = 0.91-1.09) after training. Reduced 10-m walk test time (11.9 ± 3.7 seconds vs. 10.8 ± 3.0 seconds; P = 0.004; effect size = 1.46), increased Pediatric Balance Scale score (43.6 ± 12.9 vs. 45.6 ± 10.8; P = 0.042; effect size = 0.79), and decreased toe-in angle (3.7 ± 10.5 degrees vs. 0.7 ± 11.7 degrees; P = 0.011; effect size = 1.22) were observed after training. We present an intervention to challenge lower-extremity off-axis control during a weight-bearing and functional activity for individuals with CP. Our preliminary findings suggest that this intervention was effective in enhancing off-axis control, gait function, and balance and reducing in-toeing gait in persons with CP.

Deciphering the Dynamics of Non-Covalent Interactions Affecting Thermal Stability of a Protein: Molecular Dynamics Study on Point Mutant of Thermus thermophilus Isopropylmalate Dehydrogenase.

PubMed

Sharma, Reetu; Sastry, G Narahari

2015-01-01

Thermus thermophilius isopropylmalate dehydrogenase catalyzes oxidative decarboxylation and dehydrogenation of isopropylmalate. Substitution of leucine to alanine at position 172 enhances the thermal stability among the known point mutants. Exploring the dynamic properties of non-covalent interactions such as saltbridges, hydrogen bonds and hydrophobic interactions to explain thermal stability of a protein is interesting in its own right. In this study dynamic changes in the non-covalent interactions are studied to decipher the deterministic features of thermal stability of a protein considering a case study of a point mutant in Thermus thermophilus isopropylmalate dehydrogenase. A total of four molecular dynamic simulations of 0.2 μs were carried out on wild type and mutant's functional dimers at 300 K and 337 K. Higher thermal stability of the mutant as compared to wild type is revealed by root mean square deviation, root mean square fluctuations and Cα-Cα distance with an increase in temperature from 300 K to 337 K. Most of the regions of wild type fluctuate higher than the corresponding regions of mutant with an increase in temperature. Cα-Cα distance analysis suggests that long distance networks are significantly affected in wild type as compared to the mutant. Short lived contacts are higher in wild type, while long lived contacts are lost at 337 K. The mutant forms less hydrogen bonds with water as compared to wild type at 337 K. In contrast to wild type, the mutant shows significant increase in unique saltbridges, hydrogen bonds and hydrophobic contacts at 337 K. The current study indicates that there is a strong inter-dependence of thermal stability on the way in which non-covalent interactions reorganize, and it is rewarding to explore this connection in single mutant studies.

Binding mode analysis, dynamic simulation and binding free energy calculations of the MurF ligase from Acinetobacter baumannii.

PubMed

Ahmad, Sajjad; Raza, Saad; Uddin, Reaz; Azam, Syed Sikander

2017-10-01

MurF ligase catalyzes the final cytoplasmic step of bacterial peptidoglycan biosynthesis and, as such, is a validated target for therapeutic intervention. Herein, we performed molecular docking to identify putative inhibitors of Acinetobacter baumannii MurF (AbMurF). Based on comparative docking analysis, compound 114 (ethyl pyridine substituted 3-cyanothiophene) was predicted to potentially be the most active ligand. Computational pharmacokinetic characterization of drug-likeness of the compound showed it to fulfil all the parameters of Muegge and the MDDR rule. A molecular dynamic simulation of 114 indicated the complex to be stable on the basis of an average root mean square deviation (RMSD) value of 2.09Å for the ligand. The stability of the complex was further supported by root mean square fluctuation (RMSF), beta factor and radius of gyration values. Analyzing the complex using radial distribution function (RDF) and a novel analytical tool termed the axial frequency distribution (AFD) illustrated that after simulation the ligand is positioned in close vicinity of the protein active site where Thr42 and Asp43 participate in hydrogen bonding and stabilization of the complex. Binding free energy calculations based on the Poisson-Boltzmann or Generalized-Born Surface Area Continuum Solvation (MM(PB/GB)SA) method indicated the van der Waals contribution to the overall binding energy of the complex to be dominant along with electrostatic contributions involving the hot spot amino acids from the protein active site. The present results indicate that the screened compound 114 may act as a parent structure for designing potent derivatives against AbMurF in specific and MurF of other bacterial pathogens in general. Copyright © 2017 Elsevier Inc. All rights reserved.

Disruption of redox catalytic functions of peroxiredoxin-thioredoxin complex in Mycobacterium tuberculosis H37Rv using small interface binding molecules.

PubMed

Gurung, Arun Bahadur; Das, Amit Kumar; Bhattacharjee, Atanu

2017-04-01

Mycobacterium tuberculosis has distinctive ability to detoxify various microbicidal superoxides and hydroperoxides via a redox catalytic cycle involving thiol reductants of peroxiredoxin (Prx) and thioredoxin (Trx) systems which has conferred on it resistance against oxidative killing and survivability within host. We have used computational approach to disrupt catalytic functions of Prx-Trx complex which can possibly render the pathogen vulnerable to oxidative killing in the host. Using protein-protein docking method, we have successfully constructed the Prx-Trx complex. Statistics of interface region revealed contact area of each monomer less than 1500Å 2 and enriched in polar amino acids indicating transient interaction between Prx and Trx. We have identified ZINC40139449 as a potent interface binding molecule through virtual screening of drug-like compounds from ZINC database. Molecular dynamics (MD) simulation studies showed differences in structural properties of Prx-Trx complex both in apo and ligand bound states with regard to root mean square deviation (RMSD), radius of gyration (Rg), root mean square fluctuations (RMSF), solvent accessible surface area (SASA) and number of hydrogen bonds (NHBs). Interestingly, we found stability of two conserved catalytic residues Cys61 and Cys174 of Prx and conserved catalytic motif, WCXXC of Trx upon binding of ZINC40139449. The time dependent displacement study reveals that the compound is quite stable in the interface binding region till 30ns of MD simulation. The structural properties were further validated by principal component analysis (PCA). We report ZINC40139449 as promising lead which can be further evaluated by in vitro or in vivo enzyme inhibition assays. Copyright © 2016 Elsevier Ltd. All rights reserved.

Improving thermostability of phosphatidylinositol-synthesizing Streptomyces phospholipase D.

PubMed

Damnjanović, Jasmina; Takahashi, Rie; Suzuki, Atsuo; Nakano, Hideo; Iwasaki, Yugo

2012-08-01

Aimed to produce thermostable phosphatidylinositol (PI)-synthesizing phospholipase D (PLD), we initiated site-directed combinatorial mutagenesis followed by high-throughput screening. Previous site-directed combinatorial mutagenesis of wild-type Streptomyces PLD produced a mutant, DYR (W187D/Y191Y/Y385R) with PI-synthesizing ability. Deriving PI as a product of transphosphatidylation between phosphatidylcholine and myo-inositol, with myo-inositol in excess at high-temperature reaction conditions can increase yield due to enhanced solubility of this substrate. Thus, we improved DYR's thermostability by introduction of random mutations into selected amino acid positions having high B-factor. Screening of the libraries under restricted conditions yielded single-point mutants, specifically D40H, T291Y and R329G. Combinations of these point mutations yielded double (D40H/T291Y, D40H/R329G and T291Y/R329G) and triple (D40H/T291Y/R329G) mutants. PI synthesis at elevated temperatures pointed at D40H/T291Y as the most efficient enzyme. Circular dichroism analysis revealed D40H/T291Y to have increased melting temperature and postponed onset of thermal unfolding compared with DYR. Thermal tolerance study at 65°C confirmed D40H/T291Y's thermostability as its half-inactivation time was 8.7 min longer compared with DYR. This mutant had significantly less root-mean-square deviation change compared with DYR and showed no change in root-mean-square fluctuation when temperature shifts from 40 to 60°C, as determined by molecular dynamics analysis. Acquired different degrees of thermostability were also observed for several other DYR mutants.

VP40 of the Ebola Virus as a Target for EboV Therapy: Comprehensive Conformational and Inhibitor Binding Landscape from Accelerated Molecular Dynamics.

PubMed

Balmith, Marissa; Soliman, Mahmoud E S

2017-03-01

The first account of the dynamic features of the loop region of VP40 of the Ebola virus was studied using accelerated molecular dynamics simulations and reported herein. Among the proteins of the Ebola virus, the matrix protein (VP40) plays a significant role in the virus lifecycle thereby making it a promising therapeutic target. Of interest is the newly elucidated N-terminal domain loop region of VP40 comprising residues K127, T129, and N130 which when mutated to alanine have demonstrated an unrecognized role for N-terminal domain-plasma membrane interaction for efficient VP40-plasma membrane localization, oligomerization, matrix assembly, and egress. The molecular understanding of the conformational features of VP40 in complex with a known inhibitor still remains elusive. Using accelerated molecular dynamics approaches, we conducted a comparative study on VP40 apo and bound systems to understand the conformational features of VP40 at the molecular level and to determine the effect of inhibitor binding with the aid of a number of post-dynamic analytical tools. Significant features were seen in the presence of an inhibitor as per molecular mechanics/generalized born surface area binding free energy calculations. Results revealed that inhibitor binding to VP40 reduces the flexibility and mobility of the protein as supported by root mean square fluctuation and root mean square deviation calculations. The study revealed a characteristic "twisting" motion and coiling of the loop region of VP40 accompanied by conformational changes in the dimer interface upon inhibitor binding. We believe that results presented in this study will ultimately provide useful insight into the binding landscape of VP40 which could assist researchers in the discovery of potent Ebola virus inhibitors for anti-Ebola therapies.

Identification of new benzamide inhibitor against α-subunit of tryptophan synthase from Mycobacterium tuberculosis through structure-based virtual screening, anti-tuberculosis activity and molecular dynamics simulations.

PubMed

Naz, Sadia; Farooq, Umar; Ali, Sajid; Sarwar, Rizwana; Khan, Sara; Abagyan, Ruben

2018-03-13

Multi-drug-resistant tuberculosis and extensively drug-resistant tuberculosis has emerged as global health threat, causing millions of deaths worldwide. Identification of new drug candidates for tuberculosis (TB) by targeting novel and less explored protein targets will be invaluable for antituberculosis drug discovery. We performed structure-based virtual screening of eMolecules database against a homology model of relatively unexplored protein target: the α-subunit of tryptophan synthase (α-TRPS) from Mycobacterium tuberculosis essential for bacterial survival. Based on physiochemical properties analysis and molecular docking, the seven candidate compounds were selected and evaluated through whole cell-based activity against the H37Rv strain of M. tuberculosis. A new Benzamide inhibitor against α-subunit of tryptophan synthase (α-TRPS) from M. tuberculosis has been identified causing 100% growth inhibition at 25 μg/ml and visible bactericidal activity at 6 μg/ml. This benzamide inhibitor displayed a good predicted binding score (-48.24 kcal/mol) with the α-TRPS binding pocket and has logP value (2.95) comparable to Rifampicin. Further refinement of docking results and evaluation of inhibitor-protein complex stability were investigated through Molecular dynamic (MD) simulations studies. Following MD simulations, Root mean square deviation, Root mean square fluctuation and secondary structure analysis confirmed that protein did not unfold and ligand stayed inside the active pocket of protein during the explored time scale. This identified benzamide inhibitor against the α-subunit of TRPS from M. tuberculosis could be considered as candidate for drug discovery against TB and will be further evaluated for enzyme-based inhibition in future studies.

Prediction of functionally significant single nucleotide polymorphisms in PTEN tumor suppressor gene: An in silico approach.

PubMed

Khan, Imran; Ansari, Irfan A; Singh, Pratichi; Dass J, Febin Prabhu

2017-09-01

The phosphatase and tensin homolog (PTEN) gene plays a crucial role in signal transduction by negatively regulating the PI3K signaling pathway. It is the most frequent mutated gene in many human-related cancers. Considering its critical role, a functional analysis of missense mutations of PTEN gene was undertaken in this study. Thirty five nonsynonymous single nucleotide polymorphisms (nsSNPs) within the coding region of the PTEN gene were selected for our in silico investigation, and five nsSNPs (G129E, C124R, D252G, H61D, and R130G) were found to be deleterious based on combinatorial predictions of different computational tools. Moreover, molecular dynamics (MD) simulation was performed to investigate the conformational variation between native and all the five mutant PTEN proteins having predicted deleterious nsSNPs. The results of MD simulation of all mutant models illustrated variation in structural attributes such as root-mean-square deviation, root-mean-square fluctuation, radius of gyration, and total energy; which depicts the structural stability of PTEN protein. Furthermore, mutant PTEN protein structures also showed a significant variation in the solvent accessible surface area and hydrogen bond frequencies from the native PTEN structure. In conclusion, results of this study have established the deleterious effect of the all the five predicted nsSNPs on the PTEN protein structure. Thus, results of the current study can pave a new platform to sort out nsSNPs that can be undertaken for the confirmation of their phenotype and their correlation with diseased status in case of control studies. © 2016 International Union of Biochemistry and Molecular Biology, Inc.

Heat-resistant cytosolic malate dehydrogenases (cMDHs) of thermophilic intertidal snails (genus Echinolittorina): protein underpinnings of tolerance to body temperatures reaching 55°C.

PubMed

Liao, Ming-Ling; Zhang, Shu; Zhang, Guang-Ya; Chu, Yun-Meng; Somero, George N; Dong, Yun-Wei

2017-06-01

Snails of the genus Echinolittorina are among the most heat-tolerant animals; they experience average body temperatures near 41-44°C in summer and withstand temperatures up to at least 55°C. Here, we demonstrate that heat stability of function (indexed by the Michaelis-Menten constant of the cofactor NADH, K M NADH ) and structure (indexed by rate of denaturation) of cytosolic malate dehydrogenases (cMDHs) of two congeners ( E. malaccana and E. radiata ) exceeds values previously found for orthologs of this protein from less thermophilic species. The ortholog of E. malaccana is more heat stable than that of E. radiata , in keeping with the congeners' thermal environments. Only two inter-congener differences in amino acid sequence in these 332 residue proteins were identified. In both cases (positions 48 and 114), a glycine in the E. malaccana ortholog is replaced by a serine in the E. radiata protein. To explore the relationship between structure and function and to characterize how amino acid substitutions alter stability of different regions of the enzyme, we used molecular dynamics simulation methods. These computational methods allow determination of thermal effects on fine-scale movements of protein components, for example, by estimating the root mean square deviation in atom position over time and the root mean square fluctuation for individual residues. The minor changes in amino acid sequence favor temperature-adaptive change in flexibility of regions in and around the active sites. Interspecific differences in effects of temperature on fine-scale protein movements are consistent with the differences in thermal effects on binding and rates of heat denaturation. © 2017. Published by The Company of Biologists Ltd.

Identification of potential isoform-selective histone deacetylase inhibitors for cancer therapy: a combined approach of structure-based virtual screening, ADMET prediction and molecular dynamics simulation assay.

PubMed

Uba, Abdullahi Ibrahim; Yelekçi, Kemal

2017-10-23

Histone deacetylases (HDACs) have gained increased attention as targets for anticancer drug design and development. HDAC inhibitors have proven to be effective for reversing the malignant phenotype in HDAC-dependent cancer cases. However, lack of selectivity of the many HDAC inhibitors in clinical use and trials contributes to toxicities to healthy cells. It is believed that, the continued identification of isoform-selective inhibitors will eliminate these undesirable adverse effects - a task that remains a major challenge to HDAC inhibitor designs. Here, in an attempt to identify isoform-selective inhibitors, a large compound library containing 2,703,000 compounds retrieved from Otava database was screened against class I HDACs by exhaustive approach of structure-based virtual screening using rDOCK and Autodock Vina. A total of 41 compounds were found to show high-isoform selectivity and were further redocked into their respective targets using Autodock4. Thirty-six compounds showed remarkable isoform selectivity and passed drug-likeness and absorption, distribution, metabolism, elimination and toxicity prediction tests using ADMET Predictor™ and admetSAR. Furthermore, to study the stability of ligand binding modes, 10 ns-molecular dynamics (MD) simulations of the free HDAC isoforms and their complexes with respective best-ranked ligands were performed using nanoscale MD software. The inhibitors remained bound to their respective targets over time of the simulation and the overall potential energy, root-mean-square deviation, root-mean-square fluctuation profiles suggested that the detected compounds may be potential isoform-selective HDAC inhibitors or serve as promising scaffolds for further optimization towards the design of selective inhibitors for cancer therapy.

Mutational analysis of microbial hydroxycinnamoyl-CoA hydratase-lyase (HCHL) towards enhancement of binding affinity: A computational approach.

PubMed

Kumar, Pravin; Ghosh Sachan, Shashwati; Poddar, Raju

2017-10-01

Improving the industrial enzyme for better yield of the product is important and a challenging task. One of such important industrial enzymes is microbial Hydroxycinnamoyl-CoA hydratase-lyase (HCHL). It converts feruloyl-CoA to vanillin. We place our efforts towards the improvement of its catalytic activity with comprehensive computational investigation. Catalytic core of the HCHL was explored with molecular modeling and docking approaches. Site-directed mutations were introduced in the catalytic site of HCHL in a sequential manner to generate different mutants of HCHL. Basis of mutation is to increase the interaction between HCHL and substrate feruloyl-CoA through interatomic forces and hydrogen bond formation. A rigorous molecular dynamics (MD) simulation was performed to check the stability of mutant's structure. Root mean square deviation (RMSD), root mean square fluctuation (RMSF), dynamic cross correlation (DCCM) and principal component analysis (PCA) were also performed to analyze flexibility and stability of structures. Docking studies were carried out between different mutants of HCHL and feruloyl-CoA. Investigation of the different binding sites and the interactions with mutant HCHLs and substrate allowed us to highlight the improved performance of mutants than wild type HCHL. This was further validated with MD simulation of complex consisting of different mutants and substrate. It further confirms all the structures are stable. However, mutant-2 showed better affinity towards substrate by forming hydrogen bond between active site and feruloyl-CoA. We propose that increase in hydrogen bond formation might facilitate in dissociation of vanillin from feruloyl-CoA. The current work may be useful for the future development of 'tailor-made' enzymes for better yield of vanillin. Copyright © 2017 Elsevier Inc. All rights reserved.

Molecular dynamics simulations and principal component analysis on human laforin mutation W32G and W32G/K87A.

PubMed

Srikumar, P S; Rohini, K; Rajesh, Perumbilavil Kaithamanakallam

2014-06-01

Mutations in human laforin lead to an autosomal neurodegenerative disorder Lafora disease. In N-terminal carbohydrate binding domain of laforin, two mutations W32G and K87A are reported as highly disease causing laforin mutants. Experimental studies reported that mutations are responsible for the abolishment of glycogen binding which is a critical function of laforin. Our current computational study focused on the role of conformational changes in human laforin structure due to existing single mutation W32G and prepared double mutation W32G/K87A related to loss of glycogen binding. We performed 10 ns molecular dynamics (MD) simulation studies in the Gromacs package for both mutations and analyzed the trajectories. From the results, the global properties like root mean square deviation, root mean square fluctuation, radius of gyration, solvent accessible surface area and hydrogen bonds showed structural changes in atomic level observed in W32G and W32G/K87A laforin mutants. The conformational change induced by mutants influenced the loss of the overall stability of the native laforin. Moreover, the change in overall motion of protein was analyzed by principal component analysis and results showed protein clusters expanded more than native and also change in direction in case of double mutant in conformational space. Overall, our report provides theoretical information on loss of structure-function relationship due to flexible nature of laforin mutants. In conclusion, comparative MD simulation studies support the experimental data on W32G and W32G/K87A related to the lafora disease mechanism on glycogen binding.

The effect of regularization in motion compensated PET image reconstruction: a realistic numerical 4D simulation study.

PubMed

Tsoumpas, C; Polycarpou, I; Thielemans, K; Buerger, C; King, A P; Schaeffter, T; Marsden, P K

2013-03-21

Following continuous improvement in PET spatial resolution, respiratory motion correction has become an important task. Two of the most common approaches that utilize all detected PET events to motion-correct PET data are the reconstruct-transform-average method (RTA) and motion-compensated image reconstruction (MCIR). In RTA, separate images are reconstructed for each respiratory frame, subsequently transformed to one reference frame and finally averaged to produce a motion-corrected image. In MCIR, the projection data from all frames are reconstructed by including motion information in the system matrix so that a motion-corrected image is reconstructed directly. Previous theoretical analyses have explained why MCIR is expected to outperform RTA. It has been suggested that MCIR creates less noise than RTA because the images for each separate respiratory frame will be severely affected by noise. However, recent investigations have shown that in the unregularized case RTA images can have fewer noise artefacts, while MCIR images are more quantitatively accurate but have the common salt-and-pepper noise. In this paper, we perform a realistic numerical 4D simulation study to compare the advantages gained by including regularization within reconstruction for RTA and MCIR, in particular using the median-root-prior incorporated in the ordered subsets maximum a posteriori one-step-late algorithm. In this investigation we have demonstrated that MCIR with proper regularization parameters reconstructs lesions with less bias and root mean square error and similar CNR and standard deviation to regularized RTA. This finding is reproducible for a variety of noise levels (25, 50, 100 million counts), lesion sizes (8 mm, 14 mm diameter) and iterations. Nevertheless, regularized RTA can also be a practical solution for motion compensation as a proper level of regularization reduces both bias and mean square error.

Computational screening and molecular dynamics simulation of disease associated nsSNPs in CENP-E.

PubMed

Kumar, Ambuj; Purohit, Rituraj

2012-01-01

Aneuploidy and chromosomal instability (CIN) are hallmarks of most solid tumors. Mutations in centroemere proteins have been observed in promoting aneuploidy and tumorigenesis. Recent studies reported that Centromere-associated protein-E (CENP-E) is involved in inducing cancers. In this study we investigated the pathogenic effect of 132 nsSNPs reported in CENP-E using computational platform. Y63H point mutation found to be associated with cancer using SIFT, Polyphen, PhD-SNP, MutPred, CanPredict and Dr. Cancer tools. Further we investigated the binding affinity of ATP molecule to the CENP-E motor domain. Complementarity scores obtained from docking studies showed significant loss in ATP binding affinity of mutant structure. Molecular dynamics simulation was carried to examine the structural consequences of Y63H mutation. Root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (R(g)), solvent accessibility surface area (SASA), energy value, hydrogen bond (NH Bond), eigenvector projection, trace of covariance matrix and atom density analysis results showed notable loss in stability for mutant structure. Y63H mutation was also shown to disrupt the native conformation of ATP binding region in CENP-E motor domain. Docking studies for remaining 18 mutations at 63rd residue position as well as other two computationally predicted disease associated mutations S22L and P69S were also carried to investigate their affect on ATP binding affinity of CENP-E motor domain. Our study provided a promising computational methodology to study the tumorigenic consequences of nsSNPs that have not been characterized and clear clue to the wet lab scientist. Copyright © 2012 Elsevier B.V. All rights reserved.

Molecular dynamics simulation studies of novel β-lactamase inhibitor.

PubMed

Ul Haq, Farhan; Abro, Asma; Raza, Saad; Liedl, Klaus R; Azam, Syed Sikander

2017-06-01

New Delhi Metallo-β-Lactamase-1 (NDM-1) has drawn great attention due to its diverse antibiotic resistant activity. It can hydrolyze almost all clinically available β-lactam antibiotics. To inhibit the activity of NDM-1 a new strategy is proposed using computational methods. Molecular dynamics (MD) simulations are used to analyze the molecular interactions between selected inhibitor candidates and NDM-1 structure. The enzyme-ligand complex is subject to binding free energy calculations using MM(PB/GB)SA methods. The role of each residue of the active site contributing in ligand binding affinity is explored using energy decomposition analysis. Furthermore, a hydrogen bonding network between ligand and enzyme active site is observed and key residues are identified ensuring that the ligand stays inside the active site and maintains its movement towards the active site pocket. A production run of 150ns is carried out and results are analyzed using root mean square deviation (RMSD), root mean square fluctuation (RMSF), and radius of gyration (Rg) to explain the stability of enzyme ligand complex. Important active site residue e.g. PHE70, VAL73, TRP93, HIS122, GLN123, ASP124, HIS189, LYS216, CYS208, LYS211, ALA215, HIS250, and SER251 were observed to be involved in ligand attachemet inside the active site pocket, hence depicting its inhibitor potential. Hydrogen bonds involved in structural stability are analyzed through radial distribution function (RDF) and contribution of important residues involved in ligand movement is explained using a novel analytical tool, axial frequency distribution (AFD) to observe the role of important hydrogen bonding partners between ligand atoms and active site residues. Copyright © 2017 Elsevier Inc. All rights reserved.

Variable forgetting factor mechanisms for diffusion recursive least squares algorithm in sensor networks

NASA Astrophysics Data System (ADS)

Zhang, Ling; Cai, Yunlong; Li, Chunguang; de Lamare, Rodrigo C.

2017-12-01

In this work, we present low-complexity variable forgetting factor (VFF) techniques for diffusion recursive least squares (DRLS) algorithms. Particularly, we propose low-complexity VFF-DRLS algorithms for distributed parameter and spectrum estimation in sensor networks. For the proposed algorithms, they can adjust the forgetting factor automatically according to the posteriori error signal. We develop detailed analyses in terms of mean and mean square performance for the proposed algorithms and derive mathematical expressions for the mean square deviation (MSD) and the excess mean square error (EMSE). The simulation results show that the proposed low-complexity VFF-DRLS algorithms achieve superior performance to the existing DRLS algorithm with fixed forgetting factor when applied to scenarios of distributed parameter and spectrum estimation. Besides, the simulation results also demonstrate a good match for our proposed analytical expressions.

Insights into RpoB clinical mutants in mediating rifampicin resistance in Mycobacterium tuberculosis.

PubMed

Nusrath Unissa, Ameeruddin; Hassan, Sameer; Indira Kumari, Venkatesan; Revathy, Ravi; Hanna, Luke Elizabeth

2016-06-01

Rifampicin (RIF) an essential first-line anti-tuberculosis (TB) drug, resistance to RIF is a potential threat to TB control program and widely considered as surrogate marker for detection of multi-drug resistant-TB (MDR-TB), molecular understanding of which is the utmost need of the hour. Mutations at RIF resistance-determining region (RRDR) of 81-bp in the rpoB gene coding for β subunit or RpoB protein is the major cause of RIF resistance in Mycobacterium tuberculosis (MTB). Mutation at positions 526 and 531 are generally associated with high-level RIF resistance and at codons 516, 521 and 533 with low-level resistance. Thus, in order to understand the interactions between the clinical mutants (MTs) of RpoB and RIF which are responsible for mediating both levels of RIF resistance from MTB. In the present study, models of wild type (WT) and seven MTs (D516V, L521M, H526D, H526R, H526Y, S531L and L533P) of RpoB from MTB were generated using crystal structure of 2A68 and 4KBM as templates, for deducing 3 domains structure. Molecular docking between RpoB proteins and RIF was carried out, which showed higher values for WT compared to MTs. The high score in WT may be due to the presence of favorable interactions with RIF and MT-L521M which lacks in other MTs. Molecular dynamics (MD) simulation was performed for over 10 nanoseconds, which suggest the root mean square deviation (RMSD) was more and root mean square fluctuation (RMSF) was less in WT compared to MTs. The ligand RMSD exhibited very unique deviation with the MT-D516V compared to other MTs and WT. The RMSF for MTs such as H526R-H526D, L521M and D516V were higher for residues such as 152, 265, 352, 402, 513, 552, and 577 compared to WT. Hydrogen bond interactions at RIF binding site after MD simulations were found comparatively lower in WT than MTs. Similarly, the binding energy of WT was observed to be lesser in comparison to MTs. All MTs demonstrated certain (2Å) degree of structural deviation from the WT. Overall, these results suggest that RIF binding ability shows differences between WT and MTs, which could be because of different substitutions affecting the conformation of the MT proteins, leading to changes in binding interactions with RIF, eventually to the cause of RIF resistance. Copyright © 2016 Elsevier Inc. All rights reserved.

Month-to-month and year-to-year reproducibility of high frequency QRS ECG signals

NASA Technical Reports Server (NTRS)

Batdorf, Niles J.; Feiveson, Alan H.; Schlegel, Todd T.

2004-01-01

High frequency electrocardiography analyzing the entire QRS complex in the frequency range of 150 to 250 Hz may prove useful in the detection of coronary artery disease, yet the long-term stability of these waveforms has not been fully characterized. Therefore, we prospectively investigated the reproducibility of the root mean squared voltage, kurtosis, and the presence versus absence of reduced amplitude zones in signal averaged 12-lead high frequency QRS recordings acquired in the supine position one month apart in 16 subjects and one year apart in 27 subjects. Reproducibility of root mean squared voltage and kurtosis was excellent over these time intervals in the limb leads, and acceptable in the precordial leads using both the V-lead and CR-lead derivations. The relative error of root mean squared voltage was 12% month-to-month and 16% year-to-year in the serial recordings when averaged over all 12 leads. Reduced amplitude zones were also reproducible up to a rate of 87% and 81%, respectively, for the month-to-month and year-to-year recordings. We conclude that 12-lead high frequency QRS electrocardiograms are sufficiently reproducible for clinical use.

[Gaussian process regression and its application in near-infrared spectroscopy analysis].

PubMed

Feng, Ai-Ming; Fang, Li-Min; Lin, Min

2011-06-01

Gaussian process (GP) is applied in the present paper as a chemometric method to explore the complicated relationship between the near infrared (NIR) spectra and ingredients. After the outliers were detected by Monte Carlo cross validation (MCCV) method and removed from dataset, different preprocessing methods, such as multiplicative scatter correction (MSC), smoothing and derivate, were tried for the best performance of the models. Furthermore, uninformative variable elimination (UVE) was introduced as a variable selection technique and the characteristic wavelengths obtained were further employed as input for modeling. A public dataset with 80 NIR spectra of corn was introduced as an example for evaluating the new algorithm. The optimal models for oil, starch and protein were obtained by the GP regression method. The performance of the final models were evaluated according to the root mean square error of calibration (RMSEC), root mean square error of cross-validation (RMSECV), root mean square error of prediction (RMSEP) and correlation coefficient (r). The models give good calibration ability with r values above 0.99 and the prediction ability is also satisfactory with r values higher than 0.96. The overall results demonstrate that GP algorithm is an effective chemometric method and is promising for the NIR analysis.

Classic electrocardiogram-based and mobile technology derived approaches to heart rate variability are not equivalent.

PubMed

Guzik, Przemyslaw; Piekos, Caroline; Pierog, Olivia; Fenech, Naiman; Krauze, Tomasz; Piskorski, Jaroslaw; Wykretowicz, Andrzej

2018-05-01

We compared classic ECG-derived versus a mobile approach to heart rate variability (HRV) measurement. 29 young adult healthy volunteers underwent a simultaneous recording of heart rate using an ECG and a chest heart rate monitor at supine rest, during mental stress and active standing. Mean RR interval, Standard Deviation of Normal-to-Normal (SDNN) of RR intervals, and Root Mean Square of the Successive Differences (RMSSD) between RR intervals were computed in 168 pairs of 5-minute epochs by in-house software on a PC (only sinus beats) and by mobile application "ELITEHRV" on a smartphone (no beat type identification). ECG analysis showed that 33.9% of the recordings contained at least one non-sinus beat or artefact, the mobile app did not report this. The mean RR intervals were significantly longer (p = 0.0378), while SDNN (p = 0.0001) and RMSSD (p = 0.0199) were smaller for the mobile approach. Measures of identical HRV parameters by ECG-based and mobile approaches are not equivalent. Copyright © 2018 Elsevier B.V. All rights reserved.

Intelligent Ensemble Forecasting System of Stock Market Fluctuations Based on Symetric and Asymetric Wavelet Functions

NASA Astrophysics Data System (ADS)

Lahmiri, Salim; Boukadoum, Mounir

2015-08-01

We present a new ensemble system for stock market returns prediction where continuous wavelet transform (CWT) is used to analyze return series and backpropagation neural networks (BPNNs) for processing CWT-based coefficients, determining the optimal ensemble weights, and providing final forecasts. Particle swarm optimization (PSO) is used for finding optimal weights and biases for each BPNN. To capture symmetry/asymmetry in the underlying data, three wavelet functions with different shapes are adopted. The proposed ensemble system was tested on three Asian stock markets: The Hang Seng, KOSPI, and Taiwan stock market data. Three statistical metrics were used to evaluate the forecasting accuracy; including, mean of absolute errors (MAE), root mean of squared errors (RMSE), and mean of absolute deviations (MADs). Experimental results showed that our proposed ensemble system outperformed the individual CWT-ANN models each with different wavelet function. In addition, the proposed ensemble system outperformed the conventional autoregressive moving average process. As a result, the proposed ensemble system is suitable to capture symmetry/asymmetry in financial data fluctuations for better prediction accuracy.

Prediction of forced expiratory volume in pulmonary function test using radial basis neural networks and k-means clustering.

PubMed

Manoharan, Sujatha C; Ramakrishnan, Swaminathan

2009-10-01

In this work, prediction of forced expiratory volume in pulmonary function test, carried out using spirometry and neural networks is presented. The pulmonary function data were recorded from volunteers using commercial available flow volume spirometer in standard acquisition protocol. The Radial Basis Function neural networks were used to predict forced expiratory volume in 1 s (FEV1) from the recorded flow volume curves. The optimal centres of the hidden layer of radial basis function were determined by k-means clustering algorithm. The performance of the neural network model was evaluated by computing their prediction error statistics of average value, standard deviation, root mean square and their correlation with the true data for normal, restrictive and obstructive cases. Results show that the adopted neural networks are capable of predicting FEV1 in both normal and abnormal cases. Prediction accuracy was more in obstructive abnormality when compared to restrictive cases. It appears that this method of assessment is useful in diagnosing the pulmonary abnormalities with incomplete data and data with poor recording.

Steady-state distributions of probability fluxes on complex networks

NASA Astrophysics Data System (ADS)

Chełminiak, Przemysław; Kurzyński, Michał

2017-02-01

We consider a simple model of the Markovian stochastic dynamics on complex networks to examine the statistical properties of the probability fluxes. The additional transition, called hereafter a gate, powered by the external constant force breaks a detailed balance in the network. We argue, using a theoretical approach and numerical simulations, that the stationary distributions of the probability fluxes emergent under such conditions converge to the Gaussian distribution. By virtue of the stationary fluctuation theorem, its standard deviation depends directly on the square root of the mean flux. In turn, the nonlinear relation between the mean flux and the external force, which provides the key result of the present study, allows us to calculate the two parameters that entirely characterize the Gaussian distribution of the probability fluxes both close to as well as far from the equilibrium state. Also, the other effects that modify these parameters, such as the addition of shortcuts to the tree-like network, the extension and configuration of the gate and a change in the network size studied by means of computer simulations are widely discussed in terms of the rigorous theoretical predictions.

Red Wine Age Estimation by the Alteration of Its Color Parameters: Fourier Transform Infrared Spectroscopy as a Tool to Monitor Wine Maturation Time

PubMed Central

Basalekou, M.; Pappas, C.; Kotseridis, Y.; Tarantilis, P. A.; Kontaxakis, E.

2017-01-01

Color, phenolic content, and chemical age values of red wines made from Cretan grape varieties (Kotsifali, Mandilari) were evaluated over nine months of maturation in different containers for two vintages. The wines differed greatly on their anthocyanin profiles. Mid-IR spectra were also recorded with the use of a Fourier Transform Infrared Spectrophotometer in ZnSe disk mode. Analysis of Variance was used to explore the parameter's dependency on time. Determination models were developed for the chemical age indexes using Partial Least Squares (PLS) (TQ Analyst software) considering the spectral region 1830–1500 cm−1. The correlation coefficients (r) for chemical age index i were 0.86 for Kotsifali (Root Mean Square Error of Calibration (RMSEC) = 0.067, Root Mean Square Error of Prediction (RMSEP) = 0,115, and Root Mean Square Error of Validation (RMSECV) = 0.164) and 0.90 for Mandilari (RMSEC = 0.050, RMSEP = 0.040, and RMSECV = 0.089). For chemical age index ii the correlation coefficients (r) were 0.86 and 0.97 for Kotsifali (RMSEC 0.044, RMSEP = 0.087, and RMSECV = 0.214) and Mandilari (RMSEC = 0.024, RMSEP = 0.033, and RMSECV = 0.078), respectively. The proposed method is simpler, less time consuming, and more economical and does not require chemical reagents. PMID:29225994

Application of near-infrared spectroscopy for the rapid quality assessment of Radix Paeoniae Rubra

NASA Astrophysics Data System (ADS)

Zhan, Hao; Fang, Jing; Tang, Liying; Yang, Hongjun; Li, Hua; Wang, Zhuju; Yang, Bin; Wu, Hongwei; Fu, Meihong

2017-08-01

Near-infrared (NIR) spectroscopy with multivariate analysis was used to quantify gallic acid, catechin, albiflorin, and paeoniflorin in Radix Paeoniae Rubra, and the feasibility to classify the samples originating from different areas was investigated. A new high-performance liquid chromatography method was developed and validated to analyze gallic acid, catechin, albiflorin, and paeoniflorin in Radix Paeoniae Rubra as the reference. Partial least squares (PLS), principal component regression (PCR), and stepwise multivariate linear regression (SMLR) were performed to calibrate the regression model. Different data pretreatments such as derivatives (1st and 2nd), multiplicative scatter correction, standard normal variate, Savitzky-Golay filter, and Norris derivative filter were applied to remove the systematic errors. The performance of the model was evaluated according to the root mean square of calibration (RMSEC), root mean square error of prediction (RMSEP), root mean square error of cross-validation (RMSECV), and correlation coefficient (r). The results show that compared to PCR and SMLR, PLS had a lower RMSEC, RMSECV, and RMSEP and higher r for all the four analytes. PLS coupled with proper pretreatments showed good performance in both the fitting and predicting results. Furthermore, the original areas of Radix Paeoniae Rubra samples were partly distinguished by principal component analysis. This study shows that NIR with PLS is a reliable, inexpensive, and rapid tool for the quality assessment of Radix Paeoniae Rubra.

Nondestructive quantification of the soluble-solids content and the available acidity of apples by Fourier-transform near-infrared spectroscopy

NASA Astrophysics Data System (ADS)

Ying, Yibin; Liu, Yande; Tao, Yang

2005-09-01

This research evaluated the feasibility of using Fourier-transform near-infrared (FT-NIR) spectroscopy to quantify the soluble-solids content (SSC) and the available acidity (VA) in intact apples. Partial least-squares calibration models, obtained from several preprocessing techniques (smoothing, derivative, etc.) in several wave-number ranges were compared. The best models were obtained with the high coefficient determination (r) 0.940 for the SSC and a moderate r of 0.801 for the VA, root-mean-square errors of prediction of 0.272% and 0.053%, and root-mean-square errors of calibration of 0.261% and 0.046%, respectively. The results indicate that the FT-NIR spectroscopy yields good predictions of the SSC and also showed the feasibility of using it to predict the VA of apples.

The change in spatial distribution of upper trapezius muscle activity is correlated to contraction duration.

PubMed

Farina, Dario; Leclerc, Frédéric; Arendt-Nielsen, Lars; Buttelli, Olivier; Madeleine, Pascal

2008-02-01

The aim of the study was to confirm the hypothesis that the longer a contraction is sustained, the larger are the changes in the spatial distribution of muscle activity. For this purpose, surface electromyographic (EMG) signals were recorded with a 13 x 5 grid of electrodes from the upper trapezius muscle of 11 healthy male subjects during static contractions with shoulders 90 degrees abducted until endurance. The entropy (degree of uniformity) and center of gravity of the EMG root mean square map were computed to assess spatial inhomogeneity in muscle activation and changes over time in EMG amplitude spatial distribution. At the endurance time, entropy decreased (mean+/-SD, percent change 2.0+/-1.6%; P<0.0001) and the center of gravity moved in the cranial direction (shift 11.2+/-6.1mm; P<0.0001) with respect to the beginning of the contraction. The shift in the center of gravity was positively correlated with endurance time (R(2)=0.46, P<0.05), thus subjects with larger shift in the activity map showed longer endurance time. The percent variation in average (over the grid) root mean square was positively correlated with the shift in the center of gravity (R(2)=0.51, P<0.05). Moreover, the shift in the center of gravity was negatively correlated to both initial and final (at the endurance) entropy (R(2)=0.54 and R(2)=0.56, respectively; P<0.01 in both cases), indicating that subjects with less uniform root mean square maps had larger shift of the center of gravity over time. The spatial changes in root mean square EMG were likely due to spatially-dependent changes in motor unit activation during the sustained contraction. It was concluded that the changes in spatial muscle activity distribution play a role in the ability to maintain a static contraction.

Improved liver R2* mapping by pixel-wise curve fitting with adaptive neighborhood regularization.

PubMed

Wang, Changqing; Zhang, Xinyuan; Liu, Xiaoyun; He, Taigang; Chen, Wufan; Feng, Qianjin; Feng, Yanqiu

2018-08-01

To improve liver R2* mapping by incorporating adaptive neighborhood regularization into pixel-wise curve fitting. Magnetic resonance imaging R2* mapping remains challenging because of the serial images with low signal-to-noise ratio. In this study, we proposed to exploit the neighboring pixels as regularization terms and adaptively determine the regularization parameters according to the interpixel signal similarity. The proposed algorithm, called the pixel-wise curve fitting with adaptive neighborhood regularization (PCANR), was compared with the conventional nonlinear least squares (NLS) and nonlocal means filter-based NLS algorithms on simulated, phantom, and in vivo data. Visually, the PCANR algorithm generates R2* maps with significantly reduced noise and well-preserved tiny structures. Quantitatively, the PCANR algorithm produces R2* maps with lower root mean square errors at varying R2* values and signal-to-noise-ratio levels compared with the NLS and nonlocal means filter-based NLS algorithms. For the high R2* values under low signal-to-noise-ratio levels, the PCANR algorithm outperforms the NLS and nonlocal means filter-based NLS algorithms in the accuracy and precision, in terms of mean and standard deviation of R2* measurements in selected region of interests, respectively. The PCANR algorithm can reduce the effect of noise on liver R2* mapping, and the improved measurement precision will benefit the assessment of hepatic iron in clinical practice. Magn Reson Med 80:792-801, 2018. © 2018 International Society for Magnetic Resonance in Medicine. © 2018 International Society for Magnetic Resonance in Medicine.

On some labelings of triangular snake and central graph of triangular snake graph

NASA Astrophysics Data System (ADS)

Agasthi, P.; Parvathi, N.

2018-04-01

A Triangular snake Tn is obtained from a path u 1 u 2 … u n by joining ui and u i+1 to a new vertex wi for 1≤i≤n‑1. A Central graph of Triangular snake C(T n ) is obtained by subdividing each edge of Tn exactly once and joining all the non adjacent vertices of Tn . In this paper the ways to construct square sum, square difference, Root Mean square, strongly Multiplicative, Even Mean and Odd Mean labeling for Triangular Snake and Central graph of Triangular Snake graphs are reported.

Activation of N-methyl-d-aspartate receptors reduces heart rate variability and facilitates atrial fibrillation in rats.

PubMed

Shi, Shaobo; Liu, Tao; Wang, Dandan; Zhang, Yan; Liang, Jinjun; Yang, Bo; Hu, Dan

2017-07-01

The goal of this study was to assess the effects of N-methyl-d-aspartate (NMDA) receptors activation on heart rate variability (HRV) and susceptibility to atrial fibrillation (AF). Rats were randomized for treatment with saline, NMDA (agonist of NMDA receptors), or NMDA plus MK-801 (antagonist of NMDA receptors) for 2 weeks. Heart rate variability was evaluated by using implantable electrocardiogram telemeters. Atrial fibrillation susceptibility was assessed with programmed stimulation in isolated hearts. Compared with the controls, the NMDA-treated rats displayed a decrease in the standard deviation of normal RR intervals, the standard deviation of the average RR intervals, the mean of the 5-min standard deviations of RR intervals, the root mean square of successive differences, and high frequency (HF); and an increase in low frequency (LF) and LF/HF (all P< 0.01). Additionally, the NMDA-treated rats showed prolonged activation latency and reduced effective refractory period (all P< 0.01). Importantly, AF was induced in all NMDA-treated rats. While atrial fibrosis developed, connexin40 downgraded and metalloproteinase 9 upgraded in the NMDA-treated rats (all P< 0.01). Most of the above alterations were mitigated by co-administering with MK-801. These results indicate that NMDA receptors activation reduces HRV and enhances AF inducibility, with cardiac autonomic imbalance, atrial fibrosis, and degradation of gap junction protein identified as potential mechanistic contributors. Published on behalf of the European Society of Cardiology. All rights reserved. © The Author 2016. For permissions please email: journals.permissions@oup.com.

Validation of Core Temperature Estimation Algorithm

DTIC Science & Technology

2016-01-29

plot of observed versus estimated core temperature with the line of identity (dashed) and the least squares regression line (solid) and line equation...estimated PSI with the line of identity (dashed) and the least squares regression line (solid) and line equation in the top left corner. (b) Bland...for comparison. The root mean squared error (RMSE) was also computed, as given by Equation 2.

Design and resolution analysis of parabolic mirror spectrometer

NASA Astrophysics Data System (ADS)

Wu, Su; Wang, Guodong; Xia, Guo; Sun, Yanchao; Hu, Mingyong

2017-10-01

In order to further eliminate aberration and improve resolution, the paper employs parabolic mirror as the collimating mirror and the focusing mirror to design "Z" configuration and "U" configuration optical structure of parabolic spectrometer with the F number 2.5 and the spectral range varying from 250 nm to 850 nm. We conduct experiments on ZEMAX to simulate and optimize the initial parameters of two structures with the root-mean-square (RMS) radius of spots along Y axis as the optimization goal. Through analyzing the spot diagram and the root-mean-square (RMS) of Y axis, we can see that the "U" configuration spectrometers can achieve much better spectral resolution than the "Z" configuration.

Sub-picosecond timing fluctuation suppression in laser-based atmospheric transfer of microwave signal using electronic phase compensation

NASA Astrophysics Data System (ADS)

Chen, Shijun; Sun, Fuyu; Bai, Qingsong; Chen, Dawei; Chen, Qiang; Hou, Dong

2017-10-01

We demonstrated a timing fluctuation suppression in outdoor laser-based atmospheric radio-frequency transfer over a 110 m one-way free-space link using an electronic phase compensation technique. Timing fluctuations and Allan Deviation are both measured to characterize the instability of transferred frequency incurred during the transfer process. With transferring a 1 GHz microwave signal over a timing fluctuation suppressed transmission link, the total root-mean-square (rms) timing fluctuation was measured to be 920 femtoseconds in 5000 s, with fractional frequency instability on the order of 1 × 10-12 at 1 s, and order of 2 × 10-16 at 1000 s. This atmospheric frequency transfer scheme with the timing fluctuation suppression technique can be used to fast build an atomic clock-based frequency free-space transmission link since its stability is superior to a commercial Cs and Rb clock.

Can an iPod Touch be used to assess whole-body vibration associated with mining equipment?

PubMed

Wolfgang, Rebecca; Di Corleto, Luke; Burgess-Limerick, Robin

2014-11-01

The cost and complexity of commercially available whole-body vibration measurement devices is a barrier to the systematic collection of the information required to manage this hazard. The potential for a consumer electronic device to be used to estimate whole-body vibration was assessed by collecting 58 simultaneous pairs of acceleration measurements in three dimensions from a fifth-generation iPod Touch and gold standard whole-body vibration measurement devices, while a range of heavy mining equipment was operated at three surface coal mines. The results suggest that accelerometer data gathered from a consumer electronic device are able to be used to measure whole-body vibration amplitude with 95% confidence of ±0.06 m s(-2) root mean square for the vertical direction (1.96 × standard deviation of the constant error). © The Author 2014. Published by Oxford University Press on behalf of the British Occupational Hygiene Society.

Empirical mass formula with proton-neutron interaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tachibana, T.; Uno, M.; Yamada, S.

An atomic mass formula consisting of a gross part, and averge even-odd part and an empirical shell part is studied. The gross part is, apart from a small atomic term, taken to be the sum of nucleon rest masses. Coulomb energies and a polynomial in A/sup 1/3/ and chemically bondN-Zchemically bond/A. The shell part includes, in addition to proton and neutron support of nuclear magicities and the cooperative deformation effect. After the first construction of such a formula, refinements have been made in two respects. One is a separate treatment of Z = N odd-odd nuclei suggested by a quartetmore » model, and the other is an improvement of the proton neutron interaction term. By these refinements the root-mean-square deviation of calculated masses from the 1986 Audi-Wapstra masses has been reduced from 538 keV to 460 keV.« less

Performance and power regulation characteristics of two aileron-controlled rotors and a pitchable tip-controlled rotor on the Mod-O turbine

NASA Technical Reports Server (NTRS)

Corrigan, Robert D.; Ensworth, Clinton B. F., III; Miller, Dean R.

1987-01-01

Tests were conducted on the DOE/NASA mod-0 horizontal axis wind turbine to compare and evaluate the performance and the power regulation characteristics of two aileron-controlled rotors and a pitchable tip-controlled rotor. The two aileron-controlled rotor configurations used 20 and 38 percent chord ailerons, while the tip-controlled rotor had a pitchable blade tip. The ability of the control surfaces to regulate power was determined by measuring the change in power caused by an incremental change in the deflection angle of the control surface. The data shows that the change in power per degree of deflection angle for the tip-controlled rotor was four times the corresponding value for the 2- percent chord ailerons. The root mean square power deviation about a power setpoint was highest for the 20 percent chord aileron, and lowest for the 38 percent chord aileron.

Collective strong coupling with homogeneous Rabi frequencies using a 3D lumped element microwave resonator

NASA Astrophysics Data System (ADS)

Angerer, Andreas; Astner, Thomas; Wirtitsch, Daniel; Sumiya, Hitoshi; Onoda, Shinobu; Isoya, Junichi; Putz, Stefan; Majer, Johannes

2016-07-01

We design and implement 3D-lumped element microwave cavities that spatially focus magnetic fields to a small mode volume. They allow coherent and uniform coupling to electron spins hosted by nitrogen vacancy centers in diamond. We achieve large homogeneous single spin coupling rates, with an enhancement of more than one order of magnitude compared to standard 3D cavities with a fundamental resonance at 3 GHz. Finite element simulations confirm that the magnetic field distribution is homogeneous throughout the entire sample volume, with a root mean square deviation of 1.54%. With a sample containing 1017 nitrogen vacancy electron spins, we achieve a collective coupling strength of Ω = 12 MHz, a cooperativity factor C = 27, and clearly enter the strong coupling regime. This allows to interface a macroscopic spin ensemble with microwave circuits, and the homogeneous Rabi frequency paves the way to manipulate the full ensemble population in a coherent way.

Super: a web server to rapidly screen superposable oligopeptide fragments from the protein data bank.

PubMed

Collier, James H; Lesk, Arthur M; Garcia de la Banda, Maria; Konagurthu, Arun S

2012-07-01

Searching for well-fitting 3D oligopeptide fragments within a large collection of protein structures is an important task central to many analyses involving protein structures. This article reports a new web server, Super, dedicated to the task of rapidly screening the protein data bank (PDB) to identify all fragments that superpose with a query under a prespecified threshold of root-mean-square deviation (RMSD). Super relies on efficiently computing a mathematical bound on the commonly used structural similarity measure, RMSD of superposition. This allows the server to filter out a large proportion of fragments that are unrelated to the query; >99% of the total number of fragments in some cases. For a typical query, Super scans the current PDB containing over 80,500 structures (with ∼40 million potential oligopeptide fragments to match) in under a minute. Super web server is freely accessible from: http://lcb.infotech.monash.edu.au/super.

Non-common path aberration correction in an adaptive optics scanning ophthalmoscope

PubMed Central

Sulai, Yusufu N.; Dubra, Alfredo

2014-01-01

The correction of non-common path aberrations (NCPAs) between the imaging and wavefront sensing channel in a confocal scanning adaptive optics ophthalmoscope is demonstrated. NCPA correction is achieved by maximizing an image sharpness metric while the confocal detection aperture is temporarily removed, effectively minimizing the monochromatic aberrations in the illumination path of the imaging channel. Comparison of NCPA estimated using zonal and modal orthogonal wavefront corrector bases provided wavefronts that differ by ~λ/20 in root-mean-squared (~λ/30 standard deviation). Sequential insertion of a cylindrical lens in the illumination and light collection paths of the imaging channel was used to compare image resolution after changing the wavefront correction to maximize image sharpness and intensity metrics. Finally, the NCPA correction was incorporated into the closed-loop adaptive optics control by biasing the wavefront sensor signals without reducing its bandwidth. PMID:25401020

Hydrogen Atomic Positions of O-H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with ¹H-NMR Chemical Shifts and X-ray Diffraction Methods.

PubMed

Siskos, Michael G; Choudhary, M Iqbal; Gerothanassis, Ioannis P

2017-03-07

The exact knowledge of hydrogen atomic positions of O-H···O hydrogen bonds in solution and in the solid state has been a major challenge in structural and physical organic chemistry. The objective of this review article is to summarize recent developments in the refinement of labile hydrogen positions with the use of: (i) density functional theory (DFT) calculations after a structure has been determined by X-ray from single crystals or from powders; (ii) ¹H-NMR chemical shifts as constraints in DFT calculations, and (iii) use of root-mean-square deviation between experimentally determined and DFT calculated ¹H-NMR chemical shifts considering the great sensitivity of ¹H-NMR shielding to hydrogen bonding properties.

Computational approach for designing thermostable Candida antarctica lipase B by molecular dynamics simulation.

PubMed

Park, Hyun June; Park, Kyungmoon; Kim, Yong Hwan; Yoo, Young Je

2014-12-20

Candida antarctica lipase B (CalB) is one of the most useful enzyme for various reactions and bioconversions. Enhancing thermostability of CalB is required for industrial applications. In this study, we propose a computational design strategy to improve the thermostability of CalB. Molecular dynamics simulations at various temperatures were used to investigate the common fluctuation sites in CalB, which are considered to be thermally weak points. The RosettaDesign algorithm was used to design the selected residues. The redesigned CalB was simulated to verify both the enhancement of intramolecular interactions and the lowering of the overall root-mean-square deviation (RMSD) values. The A251E mutant designed using this strategy showed a 2.5-fold higher thermostability than the wild-type CalB. This strategy could apply to other industry applicable enzymes. Copyright © 2014 Elsevier B.V. All rights reserved.

Theoretical modeling and experimental analysis of solar still integrated with evacuated tubes

NASA Astrophysics Data System (ADS)

Panchal, Hitesh; Awasthi, Anuradha

2017-06-01

In this present research work, theoretical modeling of single slope, single basin solar still integrated with evacuated tubes has been performed based on energy balance equations. Major variables like water temperature, inner glass cover temperature and distillate output has been computed based on theoretical modeling. The experimental setup has been made from locally available materials and installed at Gujarat Power Engineering and Research Institute, Mehsana, Gujarat, India (23.5880°N, 72.3693°E) with 0.04 m depth during 6 months of time interval. From the series of experiments, it is found considerable increment in average distillate output of a solar still when integrated with evacuated tubes not only during daytime but also from night time. In all experimental cases, the correlation of coefficient (r) and root mean square percentage deviation of theoretical modeling and experimental study found good agreement with 0.97 < r < 0.98 and 10.22 < e < 38.4% respectively.

High-Temperature Adiabatic Calorimeter for Constant-Volume Heat Capacity Measurements of Compressed Gases and Liquids

PubMed Central

Magee, Joseph W.; Deal, Renee J.; Blanco, John C.

1998-01-01

A high-temperature adiabatic calorimeter has been developed to measure the constant-volume specific heat capacities (cV) of both gases and liquids, especially fluids of interest to emerging energy technologies. The chief design feature is its nearly identical twin bomb arrangement, which allows accurate measurement of energy differences without large corrections for energy losses due to thermal radiation fluxes. Operating conditions for the calorimeter cover a range of temperatures from 250 K to 700 K and at pressures up to 20 MPa. Performance tests were made with a sample of twice-distilled water. Heat capacities for water were measured from 300 K to 420 K at pressures to 20 MPa. The measured heat capacities differed from those calculated with an independently developed standard reference formulation with a root-mean-square fractional deviation of 0.48 %. PMID:28009375

Optimization of conditions for thermal smoothing GaAs surfaces

NASA Astrophysics Data System (ADS)

Akhundov, I. O.; Kazantsev, D. M.; Kozhuhov, A. S.; Alperovich, V. L.

2018-03-01

GaAs thermal smoothing by annealing in conditions which are close to equilibrium between the surface and vapors of As and Ga was earlier proved to be effective for the step-terraced surface formation on epi-ready substrates with a small root-mean-square roughness (Rq ≤ 0.15 nm). In the present study, this technique is further developed in order to reduce the annealing duration and to smooth GaAs samples with a larger initial roughness. To this end, we proposed a two-stage anneal with the first high-temperature stage aimed at smoothing "coarse" relief features and the second stage focused on "fine" smoothing at a lower temperature. The optimal temperatures and durations of two-stage annealing are found by Monte Carlo simulations and adjusted after experimentation. It is proved that the temperature and duration of the first high-temperature stage are restricted by the surface roughening, which occurs due to deviations from equilibrium conditions.

Millimeter Wave Spectrum of Nitromethane

NASA Astrophysics Data System (ADS)

Ilyushin, V.

2016-06-01

A new study of the millimeter wave spectrum of nitromethane CH_3NO_2 is reported. The new measurements covering the frequency range from 49 GHz to 236 GHz have been carried out using spectrometer in IRA NASU (Ukraine). The transitions belonging to the m ≤ 8 torsional states have been analyzed using the RAM36 program, which has been modified for this study to take into account the quadrupole hyperfine structure due to presence of the nitrogen atom. The dataset consisting of 5838 microwave line frequencies and including transitions with J up to 50 was fit using a model consisting of 93 parameters and weighted root-mean-square deviation of 0.89 has been achieved. In the talk the details of this new study will be discussed. V. Ilyushin, Z. Kisiel, L. Pszczólkowski, H. Mäder, J. T. Hougen J. Mol. Spectrosc. 259 (2010) 26-38.

Note: Cold spectra of the electronic transition A{sup 2}Σ{sup +}-X{sup 2}Π of N{sub 2}O{sup +} radical: High resolution analysis of the bands 000-100, 100-100, and 001-101

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lessa, L. L.; Martins, A. S.; Fellows, C. E., E-mail: fellows@if.uff.br

2015-10-28

In this note, three vibrational bands of the electronic transition A{sup 2}Σ{sup +}-X{sup 2}Π of the N{sub 2}O{sup +} radical (000-100, 100-100, and 001-101) were theoretically analysed. Starting from Hamiltonian models proposed for this kind of molecule, their parameters were calculated using a Levenberg-Marquardt fit procedure in order to reduce the root mean square deviation from the experimental transitions below to 0.01 cm{sup −1}. The main objective of this work is to obtain new and reliable values for rotational constant B″ and the spin-orbit interaction parameter A of the analysed vibrational levels of the X{sup 2}Π electronic state of thismore » molecule.« less

Are EUR and GBP different words for the same currency?

NASA Astrophysics Data System (ADS)

Ivanova, K.; Ausloos, M.

2002-05-01

The British Pound (GBP) is not part of the Euro (EUR) monetary system. In order to find out arguments on whether GBP should join the EUR or not correlations are calculated between GBP exchange rates with respect to various currencies: USD, JPY, CHF, DKK, the currencies forming EUR and a reconstructed EUR for the time interval from 1993 till June 30, 2000. The distribution of fluctuations of the exchange rates is Gaussian for the central part of the distribution, but has fat tails for the large size fluctuations. Within the Detrended Fluctuation Analysis (DFA) statistical method the power law behavior describing the root-mean-square deviation from a linear trend of the exchange rate fluctuations is obtained as a function of time for the time interval of interest. The time-dependent exponent evolution of the exchange rate fluctuations is given. Statistical considerations imply that the GBP is already behaving as a true EUR.

Advanced image fusion algorithms for Gamma Knife treatment planning. Evaluation and proposal for clinical use.

PubMed

Apostolou, N; Papazoglou, Th; Koutsouris, D

2006-01-01

Image fusion is a process of combining information from multiple sensors. It is a useful tool implemented in the treatment planning programme of Gamma Knife Radiosurgery. In this paper we evaluate advanced image fusion algorithms for Matlab platform and head images. We develop nine level grayscale image fusion methods: average, principal component analysis (PCA), discrete wavelet transform (DWT) and Laplacian, filter - subtract - decimate (FSD), contrast, gradient, morphological pyramid and a shift invariant discrete wavelet transform (SIDWT) method in Matlab platform. We test these methods qualitatively and quantitatively. The quantitative criteria we use are the Root Mean Square Error (RMSE), the Mutual Information (MI), the Standard Deviation (STD), the Entropy (H), the Difference Entropy (DH) and the Cross Entropy (CEN). The qualitative are: natural appearance, brilliance contrast, presence of complementary features and enhancement of common features. Finally we make clinically useful suggestions.

In-situ health monitoring of piezoelectric sensors using electromechanical impedance: A numerical perspective

NASA Astrophysics Data System (ADS)

Bilgunde, Prathamesh N.; Bond, Leonard J.

2018-04-01

Current work presents a numerical investigation to classify the in-situ health of the piezoelectric sensors deployed for structural health monitoring (SHM) of large civil, aircraft and automotive structures. The methodology proposed in this work attempts to model the in-homogeneities in the adhesive with which typically the sensor is bonded to the structure for SHM. It was found that weakening of the bond state causes reduction in the resonance frequency of the structure and eventually approaches the resonance characteristics of a piezoelectric material under traction-free boundary conditions. These changes in the resonance spectrum are further quantified using root mean square deviation-based damage index. Results demonstrate that the electromechanical impedance method can be used to monitor structural integrity of the sensor bonded to the host structure. This cost-effective method can potentially reduce misinterpretation of SHM data for critical infrastructures.

Molecular dynamics simulation of membrane in room temperature ionic liquids

NASA Astrophysics Data System (ADS)

Theng, Soong Guan; Jumbri, Khairulazhar bin; Wirzal, Mohd Dzul Hakim

2017-10-01

The polyvinylidene difluoride (PVDF) membrane has been a popular material in membrane separation process. In this work, molecular dynamic simulation was done on the PVDF membrane with 100 wt% IL and 50 wt% IL in GROningen MAchine for Chemical Simulations (GROMACS). The results was evaluated based on potential energy, root mean square deviation (RMSD) and radial distribution function (RDF). The stability and interaction of PVDF were evaluated. Results reveal that PVDF has a stronger interaction to [C2bim]+ cation compared to water and bromine anion. Both potential energy and RMSD were lower when the weight percentage of IL is higher. This indicates that the IL is able to stabilize the PVDF structure. RMSD reveals that [C2bim]+ cation is dominant at short distance (less than 1 nm), indicating that strong interaction of cation to PVDF. This understanding of the behavior of PVDF-IL could be used as a reference for future development of stronger membrane.

Molecular dynamics simulations of polarizable DNA in crystal environment

NASA Astrophysics Data System (ADS)

Babin, Volodymyr; Baucom, Jason; Darden, Thomas A.; Sagui, Celeste

We have investigated the role of the electrostatic description and cell environment in molecular dynamics (MD) simulations of DNA. Multiple unrestrained MD simulations of the DNA duplex d(CCAACGTTGG)2 have been carried out using two different force fields: a traditional description based on atomic point charges and a polarizable force field. For the time scales probed, and given the ?right? distribution of divalent ions, the latter performs better than the nonpolarizable force field. In particular, by imposing the experimental unit cell environment, an initial configuration with ideal B-DNA duplexes in the unit cell acquires sequence-dependent features that very closely resemble the crystallographic ones. Simultaneously, the all-atom root-mean-square coordinates deviation (RMSD) with respect to the crystallographic structure is seen to decay. At later times, the polarizable force field is able to maintain this lower RMSD, while the nonpolarizable force field starts to drift away.

Odd-even staggering in the neutron-proton interaction and nuclear mass models

NASA Astrophysics Data System (ADS)

Cheng, Y. Y.; Zhao, Y. M.; Arima, A.

2015-02-01

In this paper we study odd-even staggering of the empirical neutron-proton interaction between the last neutron and the last proton, denoted as δ V1 n -1 p , and its consequence in the Garvey-Kelson mass relations (GKs) and nuclear mass models. The root-mean-squared deviations of predicted masses respectively for even-A and odd-A nuclei by using two combinatorial GKs suggest a large odd-even staggering of δ V1 n -1 p between even-odd and odd-even nuclei, while the odd-even difference of δ V1 n -1 p between even-even and odd-odd nuclei is much smaller. The contribution of the odd-even staggering of δ V1 n -1 p between even-A and odd-A nuclei in deviations of theoretical δ V1 n -1 p values of the Duflo-Zuker model and the improved Weizs a ̈cker -Skyrme model are well represented by an isospin-dependent term. The consideration of this odd-even staggering improves our description of binding energies and one-neutron separation energies in both the Duflo-Zuker model and the improved Weizs a ̈cker -Skyrme model.

High-J rotational spectrum of toluene in |m| ⩽ 3 torsional states

NASA Astrophysics Data System (ADS)

Ilyushin, Vadim V.; Alekseev, Eugene A.; Kisiel, Zbigniew; Pszczółkowski, Lech

2017-09-01

The study of the rotational spectrum of toluene (C6H5CH3) is considerably extended to include transitions in |m| ⩽ 3 torsional states up to the onset of the submillimeter wave region. New data involving torsion-rotation transitions up to 336 GHz were combined with previously published measurements and fitted using the rho-axis-method torsion-rotation Hamiltonian. The final fit used 50 parameters to give an overall weighted root-mean-square deviation of 0.69 for a dataset consisting of 8924 transitions with J up to 94 and Ka up to 50. The new analysis allowed us to resolve all problems encountered previously for m = 0 transitions beyond a certain combination of quantum numbers J and Ka when many lines of appreciable intensity and unambiguous assignment deviated from the distorted asymmetric rotor treatment. Those discrepancies are now identified to result from m = 0 ↔ m = 3 and m = 0 ↔ m = -3 resonances, which have been successfully encompassed by the current fit. At the same time an analogous problem was discovered and fitted for m = 2 transitions, which were found to be affected by many m = 1 ↔ m = 2 resonances.

Uncertainty propagation for SPECT/CT-based renal dosimetry in 177Lu peptide receptor radionuclide therapy

NASA Astrophysics Data System (ADS)

Gustafsson, Johan; Brolin, Gustav; Cox, Maurice; Ljungberg, Michael; Johansson, Lena; Sjögreen Gleisner, Katarina

2015-11-01

A computer model of a patient-specific clinical 177Lu-DOTATATE therapy dosimetry system is constructed and used for investigating the variability of renal absorbed dose and biologically effective dose (BED) estimates. As patient models, three anthropomorphic computer phantoms coupled to a pharmacokinetic model of 177Lu-DOTATATE are used. Aspects included in the dosimetry-process model are the gamma-camera calibration via measurement of the system sensitivity, selection of imaging time points, generation of mass-density maps from CT, SPECT imaging, volume-of-interest delineation, calculation of absorbed-dose rate via a combination of local energy deposition for electrons and Monte Carlo simulations of photons, curve fitting and integration to absorbed dose and BED. By introducing variabilities in these steps the combined uncertainty in the output quantity is determined. The importance of different sources of uncertainty is assessed by observing the decrease in standard deviation when removing a particular source. The obtained absorbed dose and BED standard deviations are approximately 6% and slightly higher if considering the root mean square error. The most important sources of variability are the compensation for partial volume effects via a recovery coefficient and the gamma-camera calibration via the system sensitivity.

Damage sensitivity investigations of EMI technique on different materials through coupled field analysis

NASA Astrophysics Data System (ADS)

Joshi, Bhrigu; Adhikari, Sailesh; Bhalla, Suresh

2016-04-01

This paper presents a comparative study through the piezoelectric coupled field analysis mode of finite element method (FEM) on detection of damages of varying magnitude, encompassing three different types of structural materials, using piezo impedance transducers. An aluminum block, a concrete block and a steel block of dimensions 48×48×10 mm were modelled in finite element software ANSYS. A PZT patch of 10×10×0.3 mm was also included in the model as surface bonded on the block. Coupled field analysis (CFA) was performed to obtain the admittance signatures of the piezo sensor in the frequency range of 0-250 kHz. The root mean square deviation (RMSD) index was employed to quantify the degree of variation of the signatures. It was found that concrete exhibited deviation in the signatures only with the change of damping values. However, the other two materials showed variation in the signatures even with changes in density and elasticity values in a small portion of the specimen. The comparative study shows that the PZT patches are more sensitive to damage detection in materials with low damping and the sensitivity typically decreases with increase in the damping.

Measurement and correlation of the solubility of gossypol acetic acid and gossypol acetic acid of optical activity in different solvents

NASA Astrophysics Data System (ADS)

Zhang, B.; Tang, H.; Liu, X. Y.; Zhai, X.; Yao, X. C.

2018-01-01

The equilibrium method was used to measure the solubility of gossypol acetic acid and gossypol acetic acid of optical activity in isopropyl alcohol, ethanol, acetic acid and ethyl acetate at temperature from 288.15 to 315.15. The Empirical equation and the Apelblat equation model were adopted to correlate the experimental data. For gossypol acetic acid, the root-mean-square deviations (RMSD) were observed in the range of 0.023-4.979 and 0.0112-0.614 for the Empirical equation and the Apelblat equation, respectively. For gossypol acetic acid of optical activity, the RMSD were observed in the range of 0.021-2.211 and 0.021-2.243 for the Empirical equation and the Apelblat equation, individually. And the maximum relative average deviation was 7.5%. Both equations offered an accurate mathematical expression of the experimental results. The calculated solubility showed a good relationship with the experimental solubility for most of solvents. This study provided valuable datas not only for optimizing the process of purification of gossypol acetic acid of optical activity in industry but also for further theoretical studies.

Quantitative determination of additive Chlorantraniliprole in Abamectin preparation: Investigation of bootstrapping soft shrinkage approach by mid-infrared spectroscopy

NASA Astrophysics Data System (ADS)

Yan, Hong; Song, Xiangzhong; Tian, Kuangda; Chen, Yilin; Xiong, Yanmei; Min, Shungeng

2018-02-01

A novel method, mid-infrared (MIR) spectroscopy, which enables the determination of Chlorantraniliprole in Abamectin within minutes, is proposed. We further evaluate the prediction ability of four wavelength selection methods, including bootstrapping soft shrinkage approach (BOSS), Monte Carlo uninformative variable elimination (MCUVE), genetic algorithm partial least squares (GA-PLS) and competitive adaptive reweighted sampling (CARS) respectively. The results showed that BOSS method obtained the lowest root mean squared error of cross validation (RMSECV) (0.0245) and root mean squared error of prediction (RMSEP) (0.0271), as well as the highest coefficient of determination of cross-validation (Qcv2) (0.9998) and the coefficient of determination of test set (Q2test) (0.9989), which demonstrated that the mid infrared spectroscopy can be used to detect Chlorantraniliprole in Abamectin conveniently. Meanwhile, a suitable wavelength selection method (BOSS) is essential to conducting a component spectral analysis.

Nondestructive quantification of the soluble-solids content and the available acidity of apples by Fourier-transform near-infrared spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ying Yibin; Liu Yande; Tao Yang

2005-09-01

This research evaluated the feasibility of using Fourier-transform near-infrared (FT-NIR) spectroscopy to quantify the soluble-solids content (SSC) and the available acidity (VA) in intact apples. Partial least-squares calibration models, obtained from several preprocessing techniques (smoothing, derivative, etc.) in several wave-number ranges were compared. The best models were obtained with the high coefficient determination (r{sup 2}) 0.940 for the SSC and a moderate r{sup 2} of 0.801 for the VA, root-mean-square errors of prediction of 0.272% and 0.053%, and root-mean-square errors of calibration of 0.261% and 0.046%, respectively. The results indicate that the FT-NIR spectroscopy yields good predictions of the SSCmore » and also showed the feasibility of using it to predict the VA of apples.« less

The contribution of transient counterion imbalances to DNA bending fluctuations.

PubMed

Manning, Gerald S

2006-05-01

A two-sided model for DNA is employed to analyze fluctuations of the spatial distribution of condensed counterions and the effect of these fluctuations on transient bending. We analyze two classes of fluctuations. In the first, the number of condensed counterions on one side of the DNA remains at its average value, while on the other side, counterions are lost to bulk solution or gained from it. The second class of fluctuations is characterized by movement of some counterions from one side of the DNA to the other. The root-mean-square fluctuation for each class is calculated from counterion condensation theory. The amplitude of the root-mean-square fluctuation depends on the ionic strength as well as the length of the segment considered and is of the order 5-10%. Both classes of fluctuation result in transient bends toward the side of greater counterion density. The bending amplitudes are approximately 15% of the total root-mean-square bends associated with the persistence length of DNA. We are thus led to suggest that asymmetric fluctuations of counterion density contribute modestly but significantly toward the aggregate of thermalized solvent fluctuations that cause bending deformations of DNA free in solution. The calculations support the idea that counterions may exert some modulating influence on the fine structure of DNA.

Rapid discrimination between buffalo and cow milk and detection of adulteration of buffalo milk with cow milk using synchronous fluorescence spectroscopy in combination with multivariate methods.

PubMed

Durakli Velioglu, Serap; Ercioglu, Elif; Boyaci, Ismail Hakki

2017-05-01

This research paper describes the potential of synchronous fluorescence (SF) spectroscopy for authentication of buffalo milk, a favourable raw material in the production of some premium dairy products. Buffalo milk is subjected to fraudulent activities like many other high priced foodstuffs. The current methods widely used for the detection of adulteration of buffalo milk have various disadvantages making them unattractive for routine analysis. Thus, the aim of the present study was to assess the potential of SF spectroscopy in combination with multivariate methods for rapid discrimination between buffalo and cow milk and detection of the adulteration of buffalo milk with cow milk. SF spectra of cow and buffalo milk samples were recorded between 400-550 nm excitation range with Δλ of 10-100 nm, in steps of 10 nm. The data obtained for ∆λ = 10 nm were utilised to classify the samples using principal component analysis (PCA), and detect the adulteration level of buffalo milk with cow milk using partial least square (PLS) methods. Successful discrimination of samples and detection of adulteration of buffalo milk with limit of detection value (LOD) of 6% are achieved with the models having root mean square error of calibration (RMSEC) and the root mean square error of cross-validation (RMSECV) and root mean square error of prediction (RMSEP) values of 2, 7, and 4%, respectively. The results reveal the potential of SF spectroscopy for rapid authentication of buffalo milk.

Discrete square root smoothing.

NASA Technical Reports Server (NTRS)

Kaminski, P. G.; Bryson, A. E., Jr.

1972-01-01

The basic techniques applied in the square root least squares and square root filtering solutions are applied to the smoothing problem. Both conventional and square root solutions are obtained by computing the filtered solutions, then modifying the results to include the effect of all measurements. A comparison of computation requirements indicates that the square root information smoother (SRIS) is more efficient than conventional solutions in a large class of fixed interval smoothing problems.

A Comparison of Normal and Elliptical Estimation Methods in Structural Equation Models.

ERIC Educational Resources Information Center

Schumacker, Randall E.; Cheevatanarak, Suchittra

Monte Carlo simulation compared chi-square statistics, parameter estimates, and root mean square error of approximation values using normal and elliptical estimation methods. Three research conditions were imposed on the simulated data: sample size, population contamination percent, and kurtosis. A Bentler-Weeks structural model established the…

An Examination of Statistical Power in Multigroup Dynamic Structural Equation Models

ERIC Educational Resources Information Center

Prindle, John J.; McArdle, John J.

2012-01-01

This study used statistical simulation to calculate differential statistical power in dynamic structural equation models with groups (as in McArdle & Prindle, 2008). Patterns of between-group differences were simulated to provide insight into how model parameters influence power approximations. Chi-square and root mean square error of…

Personal coronary risk profiles modify autonomic nervous system responses to air pollution.

PubMed

Chen, Jiu-Chiuan; Stone, Peter H; Verrier, Richard L; Nearing, Bruce D; MacCallum, Gail; Kim, Jee-Young; Herrick, Robert F; You, Jinhong; Zhou, Haibo; Christiani, David C

2006-11-01

We investigated whether PM2.5-mediated autonomic modulation depends on individual coronary risk profiles. Five-minute average heart rate (HR) and heart rate variability (HRV, including standard deviation of normal-to-normal intervals [SDNN], square root of the mean squared differences of successive NN intervals [rMSSD], high frequency [HF]) were measured from 24-hour ambulatory electrocardiograms, and personal PM(2.5) exposures were monitored in a prospective study of 10 male boilermakers (aged 34.3 +/- 8.1 years). We used the Framingham score to classify individuals into low (score = 1-3) and high (score = 5-6) risk categories. Mixed-effect models were used for statistical analyses. Each 1-mg/m(3) increase in the preceding 4-hour moving average PM(2.5) was associated with HR increase (5.3 beats/min) and HRV reduction (11.7%, confidence interval [CI] = 6.2-17.1% for SDNN; 11.1%, CI = 3.1-19.1% for rMSSD; 16.6%, CI = 1.5-31.7% for HF). Greater responses (2- to 4-fold differences) were observed in high-risk subjects than in low-risk subjects. Our study suggests that adverse autonomic responses to metal particulate are aggravated in workers with higher coronary risk profiles.

The Detection and Quantification of Adulteration in Ground Roasted Asian Palm Civet Coffee Using Near-Infrared Spectroscopy in Tandem with Chemometrics

NASA Astrophysics Data System (ADS)

Suhandy, D.; Yulia, M.; Ogawa, Y.; Kondo, N.

2018-05-01

In the present research, an evaluation of using near infrared (NIR) spectroscopy in tandem with full spectrum partial least squares (FS-PLS) regression for quantification of degree of adulteration in civet coffee was conducted. A number of 126 ground roasted coffee samples with degree of adulteration 0-51% were prepared. Spectral data were acquired using a NIR spectrometer equipped with an integrating sphere for diffuse reflectance measurement in the range of 1300-2500 nm. The samples were divided into two groups calibration sample set (84 samples) and prediction sample set (42 samples). The calibration model was developed on original spectra using FS-PLS regression with full-cross validation method. The calibration model exhibited the determination coefficient R2=0.96 for calibration and R2=0.92 for validation. The prediction resulted in low root mean square error of prediction (RMSEP) (4.67%) and high ratio prediction to deviation (RPD) (3.75). In conclusion, the degree of adulteration in civet coffee have been quantified successfully by using NIR spectroscopy and FS-PLS regression in a non-destructive, economical, precise, and highly sensitive method, which uses very simple sample preparation.

Developing a NIR multispectral imaging for prediction and visualization of peanut protein content using variable selection algorithms

NASA Astrophysics Data System (ADS)

Cheng, Jun-Hu; Jin, Huali; Liu, Zhiwei

2018-01-01

The feasibility of developing a multispectral imaging method using important wavelengths from hyperspectral images selected by genetic algorithm (GA), successive projection algorithm (SPA) and regression coefficient (RC) methods for modeling and predicting protein content in peanut kernel was investigated for the first time. Partial least squares regression (PLSR) calibration model was established between the spectral data from the selected optimal wavelengths and the reference measured protein content ranged from 23.46% to 28.43%. The RC-PLSR model established using eight key wavelengths (1153, 1567, 1972, 2143, 2288, 2339, 2389 and 2446 nm) showed the best predictive results with the coefficient of determination of prediction (R2P) of 0.901, and root mean square error of prediction (RMSEP) of 0.108 and residual predictive deviation (RPD) of 2.32. Based on the obtained best model and image processing algorithms, the distribution maps of protein content were generated. The overall results of this study indicated that developing a rapid and online multispectral imaging system using the feature wavelengths and PLSR analysis is potential and feasible for determination of the protein content in peanut kernels.

Using FT-NIR spectroscopy technique to determine arginine content in fermented Cordyceps sinensis mycelium.

PubMed

Xie, Chuanqi; Xu, Ning; Shao, Yongni; He, Yong

2015-01-01

This research investigated the feasibility of using Fourier transform near-infrared (FT-NIR) spectral technique for determining arginine content in fermented Cordyceps sinensis (C. sinensis) mycelium. Three different models were carried out to predict the arginine content. Wavenumber selection methods such as competitive adaptive reweighted sampling (CARS) and successive projections algorithm (SPA) were used to identify the most important wavenumbers and reduce the high dimensionality of the raw spectral data. Only a few wavenumbers were selected by CARS and CARS-SPA as the optimal wavenumbers, respectively. Among the prediction models, CARS-least squares-support vector machine (CARS-LS-SVM) model performed best with the highest values of the coefficient of determination of prediction (Rp(2)=0.8370) and residual predictive deviation (RPD=2.4741), the lowest value of root mean square error of prediction (RMSEP=0.0841). Moreover, the number of the input variables was forty-five, which only accounts for 2.04% of that of the full wavenumbers. The results showed that FT-NIR spectral technique has the potential to be an objective and non-destructive method to detect arginine content in fermented C. sinensis mycelium. Copyright © 2015 Elsevier B.V. All rights reserved.

Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections.

PubMed

Huang, Xinchuan; Schwenke, David W; Lee, Timothy J

2011-01-28

In this work, we build upon our previous work on the theoretical spectroscopy of ammonia, NH(3). Compared to our 2008 study, we include more physics in our rovibrational calculations and more experimental data in the refinement procedure, and these enable us to produce a potential energy surface (PES) of unprecedented accuracy. We call this the HSL-2 PES. The additional physics we include is a second-order correction for the breakdown of the Born-Oppenheimer approximation, and we find it to be critical for improved results. By including experimental data for higher rotational levels in the refinement procedure, we were able to greatly reduce our systematic errors for the rotational dependence of our predictions. These additions together lead to a significantly improved total angular momentum (J) dependence in our computed rovibrational energies. The root-mean-square error between our predictions using the HSL-2 PES and the reliable energy levels from the HITRAN database for J = 0-6 and J = 7∕8 for (14)NH(3) is only 0.015 cm(-1) and 0.020∕0.023 cm(-1), respectively. The root-mean-square errors for the characteristic inversion splittings are approximately 1∕3 smaller than those for energy levels. The root-mean-square error for the 6002 J = 0-8 transition energies is 0.020 cm(-1). Overall, for J = 0-8, the spectroscopic data computed with HSL-2 is roughly an order of magnitude more accurate relative to our previous best ammonia PES (denoted HSL-1). These impressive numbers are eclipsed only by the root-mean-square error between our predictions for purely rotational transition energies of (15)NH(3) and the highly accurate Cologne database (CDMS): 0.00034 cm(-1) (10 MHz), in other words, 2 orders of magnitude smaller. In addition, we identify a deficiency in the (15)NH(3) energy levels determined from a model of the experimental data.

Retrieval of the aerosol optical thickness from UV global irradiance measurements

NASA Astrophysics Data System (ADS)

Costa, M. J.; Salgueiro, V.; Bortoli, D.; Obregón, M. A.; Antón, M.; Silva, A. M.

2015-12-01

The UV irradiance is measured at Évora since several years, where a CIMEL sunphotometer integrated in AERONET is also installed. In the present work, measurements of UVA (315 - 400 nm) irradiances taken with Kipp&Zonen radiometers, as well as satellite data of ozone total column values, are used in combination with radiative transfer calculations, to estimate the aerosol optical thickness (AOT) in the UV. The retrieved UV AOT in Évora is compared with AERONET AOT (at 340 and 380 nm) and a fairly good agreement is found with a root mean square error of 0.05 (normalized root mean square error of 8.3%) and a mean absolute error of 0.04 (mean percentage error of 2.9%). The methodology is then used to estimate the UV AOT in Sines, an industrialized site on the Atlantic western coast, where the UV irradiance is monitored since 2013 but no aerosol information is available.

Crop/weed discrimination using near-infrared reflectance spectroscopy (NIRS)

NASA Astrophysics Data System (ADS)

Zhang, Yun; He, Yong

2006-09-01

The traditional uniform herbicide application often results in an over chemical residues on soil, crop plants and agriculture produce, which have imperiled the environment and food security. Near-infrared reflectance spectroscopy (NIRS) offers a promising means for weed detection and site-specific herbicide application. In laboratory, a total of 90 samples (30 for each species) of the detached leaves of two weeds, i.e., threeseeded mercury (Acalypha australis L.) and fourleafed duckweed (Marsilea quadrfolia L.), and one crop soybean (Glycine max) was investigated for NIRS on 325- 1075 nm using a field spectroradiometer. 20 absorbance samples of each species after pretreatment were exported and the lacked Y variables were assigned independent values for partial least squares (PLS) analysis. During the combined principle component analysis (PCA) on 400-1000 nm, the PC1 and PC2 could together explain over 91% of the total variance and detect the three plant species with 98.3% accuracy. The full-cross validation results of PLS, i.e., standard error of prediction (SEP) 0.247, correlation coefficient (r) 0.954 and root mean square error of prediction (RMSEP) 0.245, indicated an optimum model for weed identification. By predicting the remaining 10 samples of each species in the PLS model, the results with deviation presented a 100% crop/weed detection rate. Thus, it could be concluded that PLS was an available alternative of for qualitative weed discrimination on NTRS.

The use of heart rate variability in assessing precompetitive stress in high-standard judo athletes.

PubMed

Morales, J; Garcia, V; García-Massó, X; Salvá, P; Escobar, R; Buscà, B

2013-02-01

The objective of this study is to examine the sensitivity to and changes in heart rate variability (HRV) in stressful situations before judo competitions and to observe the differences among judo athletes according to their competitive standards in both official and unofficial competitions. 24 (10 male and 14 female) national- and international-standard athletes were evaluated. Each participant answered the Revised Competitive State Anxiety Inventory (CSAI-2R) and their HRV was recorded both during an official and unofficial competition. The MANOVA showed significant main effects of the athlete's standard and the type of competition in CSAI-2R, in HRV time domain, in HRV frequency domain and in HRV nonlinear analysis (p<0.05). International-standard judo athletes have lower somatic anxiety, cognitive anxiety, heart rate and low-high frequency ratio than national-standard athletes (p<0.05). International-standard athletes have a higher confidence, mean RR interval, standard deviation of RR, square root of the mean squared difference of successive RR intervals, number of consecutive RR that differ by more than 5 ms, short-term variability, long-term variability, long-range scaling exponents and short-range scaling exponent than national-standard judo athletes. In conclusion, international-standard athletes show less pre-competitive anxiety than the national-standard athletes and HRV analysis is sensitive to changes in pre-competitive anxiety. © Georg Thieme Verlag KG Stuttgart · New York.

Study on rapid valid acidity evaluation of apple by fiber optic diffuse reflectance technique

NASA Astrophysics Data System (ADS)

Liu, Yande; Ying, Yibin; Fu, Xiaping; Jiang, Xuesong

2004-03-01

Some issues related to nondestructive evaluation of valid acidity in intact apples by means of Fourier transform near infrared (FTNIR) (800-2631nm) method were addressed. A relationship was established between the diffuse reflectance spectra recorded with a bifurcated optic fiber and the valid acidity. The data were analyzed by multivariate calibration analysis such as partial least squares (PLS) analysis and principal component regression (PCR) technique. A total of 120 Fuji apples were tested and 80 of them were used to form a calibration data set. The influence of data preprocessing and different spectra treatments were also investigated. Models based on smoothing spectra were slightly worse than models based on derivative spectra and the best result was obtained when the segment length was 5 and the gap size was 10. Depending on data preprocessing and multivariate calibration technique, the best prediction model had a correlation efficient (0.871), a low RMSEP (0.0677), a low RMSEC (0.056) and a small difference between RMSEP and RMSEC by PLS analysis. The results point out the feasibility of FTNIR spectral analysis to predict the fruit valid acidity non-destructively. The ratio of data standard deviation to the root mean square error of prediction (SDR) is better to be less than 3 in calibration models, however, the results cannot meet the demand of actual application. Therefore, further study is required for better calibration and prediction.

An algorithm for propagating the square-root covariance matrix in triangular form

NASA Technical Reports Server (NTRS)

Tapley, B. D.; Choe, C. Y.

1976-01-01

A method for propagating the square root of the state error covariance matrix in lower triangular form is described. The algorithm can be combined with any triangular square-root measurement update algorithm to obtain a triangular square-root sequential estimation algorithm. The triangular square-root algorithm compares favorably with the conventional sequential estimation algorithm with regard to computation time.

Analytical model for out-of-field dose in photon craniospinal irradiation

NASA Astrophysics Data System (ADS)

Taddei, Phillip J.; Jalbout, Wassim; Howell, Rebecca M.; Khater, Nabil; Geara, Fady; Homann, Kenneth; Newhauser, Wayne D.

2013-11-01

The prediction of late effects after radiotherapy in organs outside a treatment field requires accurate estimations of out-of-field dose. However, out-of-field dose is not calculated accurately by commercial treatment planning systems (TPSs). The purpose of this study was to develop and test an analytical model for out-of-field dose during craniospinal irradiation (CSI) from photon beams produced by a linear accelerator. In two separate evaluations of the model, we measured absorbed dose for a 6 MV CSI using thermoluminescent dosimeters placed throughout an anthropomorphic phantom and fit the measured data to an analytical model of absorbed dose versus distance outside of the composite field edge. These measurements were performed in two separate clinics—the University of Texas MD Anderson Cancer Center (MD Anderson) and the American University of Beirut Medical Center (AUBMC)—using the same phantom but different linear accelerators and TPSs commissioned for patient treatments. The measurement at AUBMC also included in-field locations. Measured dose values were compared to those predicted by TPSs and parameters were fit to the model in each setting. In each clinic, 95% of the measured data were contained within a factor of 0.2 and one root mean square deviation of the model-based values. The root mean square deviations of the mathematical model were 0.91 cGy Gy-1 and 1.67 cGy Gy-1 in the MD Anderson and AUBMC clinics, respectively. The TPS predictions agreed poorly with measurements in regions of sharp dose gradient, e.g., near the field edge. At distances greater than 1 cm from the field edge, the TPS underestimated the dose by an average of 14% ± 24% and 44% ± 19% in the MD Anderson and AUBMC clinics, respectively. The in-field measured dose values of the measurement at AUBMC matched the dose values calculated by the TPS to within 2%. Dose algorithms in TPSs systematically underestimated the actual out-of-field dose. Therefore, it is important to use an improved model based on measurements when estimating out-of-field dose. The model proposed in this study performed well for this purpose in two clinics and may be applicable in other clinics with similar treatment field configurations.

Autonomic modulations of heart rate variability are associated with sports injury incidence in sprint swimmers.

PubMed

Lima-Borges, Dayanne S; Martinez, Paula F; Vanderlei, Luiz Carlos M; Barbosa, Fernando S S; Oliveira-Junior, Silvio A

2018-03-28

Young athletes' participation in competitive sports is becoming increasingly common, and this increased involvement raises concerns about the occurrence of overtraining and sports injuries. Since these issues are poorly understood, this study analyzed heart rate variability, stress/recovery relationship, and sports injury incidence during a training macrocycle of young sprint and endurance swimmers. Thirty teenage swimmers (aged 12 to 17 years) were divided into two groups as follows: Sprint (n = 17) and Endurance (n = 13). Subjects were evaluated over 20 weeks, based on the following three schedules: general, specific, and competitive. In addition to heart rate variability and sports injury incidence, the Recovery-Stress-Questionnaire of Athletes was used to analyse stress/recovery states in athletes. All procedures were developed at the initial moment and at the end of each periodization step. The Sprint group presented a reduced standard deviation of normal-normal beats (73.0 ± 6.6 vs. 54.1 ± 3.5 ms; p < 0.05) and root mean square of the successive differences (55.3 ± 6.2 vs. 42.0 ± 3.7 ms; p < 0.01) from the period of general preparation until the time of competition. Recovery-stress monitoring was affected only by the swimming training periodization (p < 0.05). During the general period, differences between recovery and stress scales were correlated directly with the root mean square of the successive differences (r = 0.576; p = 0.001), the standard deviation of instantaneous variability beat-to-beat (r = 0.521; p = 0.003) and the triangular index (r = 0.476; p = 0.008). Differences between general recovery and stress scales were inversely correlated with geometric indexes after the specific training period. Moreover, the Sprint group showed a higher incidence of sports injury than the Endurance group (0.0214 ± 0.0068 vs. 0.0136 ± 0.0050 cases/1000 hours). Sprint training was associated with progressive activation of the sympathetic nervous system as well as a higher incidence of sports injury in comparison to endurance swimming during a training macrocycle.

Root mean square fluctuation of a weak magnetic field in an infinite medium of homogeneous stationary turbulence.

NASA Technical Reports Server (NTRS)

Low, B.-C.

1972-01-01

The generation of a magnetic field by statistically homogeneous, stationary velocity turbulence is considered. The generation of rms magnetic fluctuation is explicitly demonstrated in the limit of short turbulence correlation time. It is shown that the fluctuation associated with a growing or stationary mean field grows with time such that the ratio of the fluctuation and the square of the mean field tends to a steady value, which is a monotonically decreasing function of the growth rate of the mean field.

Diffuse-flow conceptualization and simulation of the Edwards aquifer, San Antonio region, Texas

USGS Publications Warehouse

Lindgren, R.J.

2006-01-01

A numerical ground-water-flow model (hereinafter, the conduit-flow Edwards aquifer model) of the karstic Edwards aquifer in south-central Texas was developed for a previous study on the basis of a conceptualization emphasizing conduit development and conduit flow, and included simulating conduits as one-cell-wide, continuously connected features. Uncertainties regarding the degree to which conduits pervade the Edwards aquifer and influence ground-water flow, as well as other uncertainties inherent in simulating conduits, raised the question of whether a model based on the conduit-flow conceptualization was the optimum model for the Edwards aquifer. Accordingly, a model with an alternative hydraulic conductivity distribution without conduits was developed in a study conducted during 2004-05 by the U.S. Geological Survey, in cooperation with the San Antonio Water System. The hydraulic conductivity distribution for the modified Edwards aquifer model (hereinafter, the diffuse-flow Edwards aquifer model), based primarily on a conceptualization in which flow in the aquifer predominantly is through a network of numerous small fractures and openings, includes 38 zones, with hydraulic conductivities ranging from 3 to 50,000 feet per day. Revision of model input data for the diffuse-flow Edwards aquifer model was limited to changes in the simulated hydraulic conductivity distribution. The root-mean-square error for 144 target wells for the calibrated steady-state simulation for the diffuse-flow Edwards aquifer model is 20.9 feet. This error represents about 3 percent of the total head difference across the model area. The simulated springflows for Comal and San Marcos Springs for the calibrated steady-state simulation were within 2.4 and 15 percent of the median springflows for the two springs, respectively. The transient calibration period for the diffuse-flow Edwards aquifer model was 1947-2000, with 648 monthly stress periods, the same as for the conduit-flow Edwards aquifer model. The root-mean-square error for a period of drought (May-November 1956) for the calibrated transient simulation for 171 target wells is 33.4 feet, which represents about 5 percent of the total head difference across the model area. The root-mean-square error for a period of above-normal rainfall (November 1974-July 1975) for the calibrated transient simulation for 169 target wells is 25.8 feet, which represents about 4 percent of the total head difference across the model area. The root-mean-square error ranged from 6.3 to 30.4 feet in 12 target wells with long-term water-level measurements for varying periods during 1947-2000 for the calibrated transient simulation for the diffuse-flow Edwards aquifer model, and these errors represent 5.0 to 31.3 percent of the range in water-level fluctuations of each of those wells. The root-mean-square errors for the five major springs in the San Antonio segment of the aquifer for the calibrated transient simulation, as a percentage of the range of discharge fluctuations measured at the springs, varied from 7.2 percent for San Marcos Springs and 8.1 percent for Comal Springs to 28.8 percent for Leona Springs. The root-mean-square errors for hydraulic heads for the conduit-flow Edwards aquifer model are 27, 76, and 30 percent greater than those for the diffuse-flow Edwards aquifer model for the steady-state, drought, and above-normal rainfall synoptic time periods, respectively. The goodness-of-fit between measured and simulated springflows is similar for Comal, San Marcos, and Leona Springs for the diffuse-flow Edwards aquifer model and the conduit-flow Edwards aquifer model. The root-mean-square errors for Comal and Leona Springs were 15.6 and 21.3 percent less, respectively, whereas the root-mean-square error for San Marcos Springs was 3.3 percent greater for the diffuse-flow Edwards aquifer model compared to the conduit-flow Edwards aquifer model. The root-mean-square errors for San Antonio and San Pedro Springs were appreciably greater, 80.2 and 51.0 percent, respectively, for the diffuse-flow Edwards aquifer model. The simulated water budgets for the diffuse-flow Edwards aquifer model are similar to those for the conduit-flow Edwards aquifer model. Differences in percentage of total sources or discharges for a budget component are 2.0 percent or less for all budget components for the steady-state and transient simulations. The largest difference in terms of the magnitude of water budget components for the transient simulation for 1956 was a decrease of about 10,730 acre-feet per year (about 2 per-cent) in springflow for the diffuse-flow Edwards aquifer model compared to the conduit-flow Edwards aquifer model. This decrease in springflow (a water budget discharge) was largely offset by the decreased net loss of water from storage (a water budget source) of about 10,500 acre-feet per year.

Characterizing the urban temperature trend using seasonal unit root analysis: Hong Kong from 1970 to 2015

NASA Astrophysics Data System (ADS)

To, Wai-Ming; Yu, Tat-Wai

2016-12-01

This paper explores urban temperature in Hong Kong using long-term time series. In particular, the characterization of the urban temperature trend was investigated using the seasonal unit root analysis of monthly mean air temperature data over the period January 1970 to December 2013. The seasonal unit root test makes it possible to determine the stochastic trend of monthly temperatures using an autoregressive model. The test results showed that mean air temperature has increased by 0.169°C (10 yr)-1 over the past four decades. The model of monthly temperature obtained from the seasonal unit root analysis was able to explain 95.9% of the variance in the measured monthly data — much higher than the variance explained by the ordinary least-squares model using annual mean air temperature data and other studies alike. The model accurately predicted monthly mean air temperatures between January 2014 and December 2015 with a root-mean-square percentage error of 4.2%. The correlation between the predicted and the measured monthly mean air temperatures was 0.989. By analyzing the monthly air temperatures recorded at an urban site and a rural site, it was found that the urban heat island effect led to the urban site being on average 0.865°C warmer than the rural site over the past two decades. Besides, the results of correlation analysis showed that the increase in annual mean air temperature was significantly associated with the increase in population, gross domestic product, urban land use, and energy use, with the R2 values ranging from 0.37 to 0.43.

Analysis of the impacts of horizontal translation and scaling on wavefront approximation coefficients with rectangular pupils for Chebyshev and Legendre polynomials.

PubMed

Sun, Wenqing; Chen, Lei; Tuya, Wulan; He, Yong; Zhu, Rihong

2013-12-01

Chebyshev and Legendre polynomials are frequently used in rectangular pupils for wavefront approximation. Ideally, the dataset completely fits with the polynomial basis, which provides the full-pupil approximation coefficients and the corresponding geometric aberrations. However, if there are horizontal translation and scaling, the terms in the original polynomials will become the linear combinations of the coefficients of the other terms. This paper introduces analytical expressions for two typical situations after translation and scaling. With a small translation, first-order Taylor expansion could be used to simplify the computation. Several representative terms could be selected as inputs to compute the coefficient changes before and after translation and scaling. Results show that the outcomes of the analytical solutions and the approximated values under discrete sampling are consistent. With the computation of a group of randomly generated coefficients, we contrasted the changes under different translation and scaling conditions. The larger ratios correlate the larger deviation from the approximated values to the original ones. Finally, we analyzed the peak-to-valley (PV) and root mean square (RMS) deviations from the uses of the first-order approximation and the direct expansion under different translation values. The results show that when the translation is less than 4%, the most deviated 5th term in the first-order 1D-Legendre expansion has a PV deviation less than 7% and an RMS deviation less than 2%. The analytical expressions and the computed results under discrete sampling given in this paper for the multiple typical function basis during translation and scaling in the rectangular areas could be applied in wavefront approximation and analysis.

Force and Directional Force Modulation Effects on Accuracy and Variability in Low-Level Pinch Force Tracking.

PubMed

Park, Sangsoo; Spirduso, Waneen; Eakin, Tim; Abraham, Lawrence

2018-01-01

The authors investigated how varying the required low-level forces and the direction of force change affect accuracy and variability of force production in a cyclic isometric pinch force tracking task. Eighteen healthy right-handed adult volunteers performed the tracking task over 3 different force ranges. Root mean square error and coefficient of variation were higher at lower force levels and during minimum reversals compared with maximum reversals. Overall, the thumb showed greater root mean square error and coefficient of variation scores than did the index finger during maximum reversals, but not during minimum reversals. The observed impaired performance during minimum reversals might originate from history-dependent mechanisms of force production and highly coupled 2-digit performance.

Functional Mixed Effects Model for Small Area Estimation.

PubMed

Maiti, Tapabrata; Sinha, Samiran; Zhong, Ping-Shou

2016-09-01

Functional data analysis has become an important area of research due to its ability of handling high dimensional and complex data structures. However, the development is limited in the context of linear mixed effect models, and in particular, for small area estimation. The linear mixed effect models are the backbone of small area estimation. In this article, we consider area level data, and fit a varying coefficient linear mixed effect model where the varying coefficients are semi-parametrically modeled via B-splines. We propose a method of estimating the fixed effect parameters and consider prediction of random effects that can be implemented using a standard software. For measuring prediction uncertainties, we derive an analytical expression for the mean squared errors, and propose a method of estimating the mean squared errors. The procedure is illustrated via a real data example, and operating characteristics of the method are judged using finite sample simulation studies.

SU-F-T-408: On the Determination of Equivalent Squares for Rectangular Small MV Photon Fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sauer, OA; Wegener, S; Exner, F

Purpose: It is common practice to tabulate dosimetric data like output factors, scatter factors and detector signal correction factors for a set of square fields. In order to get the data for an arbitrary field, it is mapped to an equivalent square, having the same scatter as the field of interest. For rectangular fields both, tabulated data and empiric formula exist. We tested the applicability of such rules for very small fields. Methods: Using the Monte-Carlo method (EGSnrc-doseRZ), the dose to a point in 10cm depth in water was calculated for cylindrical impinging fluence distributions. Radii were from 0.5mm tomore » 11.5mm with 1mm thickness of the rings. Different photon energies were investigated. With these data a matrix was constructed assigning the amount of dose to the field center to each matrix element. By summing up the elements belonging to a certain field, the dose for an arbitrary point in 10cm depth could be determined. This was done for rectangles up to 21mm side length. Comparing the dose to square field results, equivalent squares could be assigned. The results were compared to using the geometrical mean and the 4Xperimeter/area rule. Results: For side length differences less than 2mm, the difference between all methods was in general less than 0.2mm. For more elongated fields, relevant differences of more than 1mm and up to 3mm for the fields investigated occurred. The mean square side length calculated from both empiric formulas fitted much better, deviating hardly more than 1mm and for the very elongated fields only. Conclusion: For small rectangular photon fields, deviating only moderately from square both investigated empiric methods are sufficiently accurate. As the deviations often differ regarding their sign, using the mean improves the accuracy and the useable elongation range. For ratios larger than 2, Monte-Carlo generated data are recommended. SW is funded by Deutsche Forschungsgemeinschaft (SA481/10-1)« less

Accuracy of computer-aided design models of the jaws produced using ultra-low MDCT doses and ASIR and MBIR.

PubMed

Al-Ekrish, Asma'a A; Alfadda, Sara A; Ameen, Wadea; Hörmann, Romed; Puelacher, Wolfgang; Widmann, Gerlig

2018-06-16

To compare the surface of computer-aided design (CAD) models of the maxilla produced using ultra-low MDCT doses combined with filtered backprojection (FBP), adaptive statistical iterative reconstruction (ASIR) and model-based iterative reconstruction (MBIR) reconstruction techniques with that produced from a standard dose/FBP protocol. A cadaveric completely edentulous maxilla was imaged using a standard dose protocol (CTDIvol: 29.4 mGy) and FBP, in addition to 5 low dose test protocols (LD1-5) (CTDIvol: 4.19, 2.64, 0.99, 0.53, and 0.29 mGy) reconstructed with FBP, ASIR 50, ASIR 100, and MBIR. A CAD model from each test protocol was superimposed onto the reference model using the 'Best Fit Alignment' function. Differences between the test and reference models were analyzed as maximum and mean deviations, and root-mean-square of the deviations, and color-coded models were obtained which demonstrated the location, magnitude and direction of the deviations. Based upon the magnitude, size, and distribution of areas of deviations, CAD models from the following protocols were comparable to the reference model: FBP/LD1; ASIR 50/LD1 and LD2; ASIR 100/LD1, LD2, and LD3; MBIR/LD1. The following protocols demonstrated deviations mostly between 1-2 mm or under 1 mm but over large areas, and so their effect on surgical guide accuracy is questionable: FBP/LD2; MBIR/LD2, LD3, LD4, and LD5. The following protocols demonstrated large deviations over large areas and therefore were not comparable to the reference model: FBP/LD3, LD4, and LD5; ASIR 50/LD3, LD4, and LD5; ASIR 100/LD4, and LD5. When MDCT is used for CAD models of the jaws, dose reductions of 86% may be possible with FBP, 91% with ASIR 50, and 97% with ASIR 100. Analysis of the stability and accuracy of CAD/CAM surgical guides as directly related to the jaws is needed to confirm the results.

Advanced optical system for scanning-spot photorefractive keratectomy (PRK)

NASA Astrophysics Data System (ADS)

Mrochen, Michael; Wullner, Christian; Semchishen, Vladimir A.; Seiler, Theo

1999-06-01

Purpose: The goal of this presentation is to discuss the use of the Light Shaping Beam Homogenizer in an optical system for scanning-spot PRK. Methods: The basic principle of the LSBH is the transformation of any incident intensity distribution by light scattering on an irregular microlens structure z = f(x,y). The relief of this microlens structure is determined by a defined statistical function, i.e. it is defined by the mean root-squared tilt σ of the surface relief. Therefore, the beam evolution after the LSBH and in the focal plane of an imaging lens was measured for various root-squared tilts. Beside this, an optical setup for scanning-spot PRK was assembled according to the theoretical and experimental results. Results: The divergence, homogeneity and the Gaussian radius of the intensity distribution in the treatment plane of the scanning-spot PRK laser system is mainly characterized by dependent on root-mean-square tilt σ of the LSBH, as it will be explained by the theoretical description of the LSBH. Conclusions: The LSBH represents a simple, low cost beam homogenizer with low energy losses, for scanning-spot excimer laser systems.

High-Temperature unfolding of a trp-Cage mini-protein: a molecular dynamics simulation study

PubMed Central

Seshasayee, Aswin Sai Narain

2005-01-01

Background Trp cage is a recently-constructed fast-folding miniprotein. It consists of a short helix, a 3,10 helix and a C-terminal poly-proline that packs against a Trp in the alpha helix. It is known to fold within 4 ns. Results High-temperature unfolding molecular dynamics simulations of the Trp cage miniprotein have been carried out in explicit water using the OPLS-AA force-field incorporated in the program GROMACS. The radius of gyration (Rg) and Root Mean Square Deviation (RMSD) have been used as order parameters to follow the unfolding process. Distributions of Rg were used to identify ensembles. Conclusion Three ensembles could be identified. While the native-state ensemble shows an Rg distribution that is slightly skewed, the second ensemble, which is presumably the Transition State Ensemble (TSE), shows an excellent fit. The denatured ensemble shows large fluctuations, but a Gaussian curve could be fitted. This means that the unfolding process is two-state. Representative structures from each of these ensembles are presented here. PMID:15760474

Validity of palpation of the C1 transverse process: comparison with a radiographic reference standard

PubMed Central

Cooperstein, Robert; Young, Morgan; Lew, Makani

2015-01-01

Objectives: Primary goal: to determine the validity of C1 transverse process (TVP) palpation compared to an imaging reference standard. Methods: Radiopaque markers were affixed to the skin at the putative location of the C1 TVPs in 21 participants receiving APOM radiographs. The radiographic vertical distances from the marker to the C1 TVP, mastoid process, and C2 TVP were evaluated to determine palpatory accuracy. Results: Interexaminer agreement for radiometric analysis was “excellent.” Stringent accuracy (marker placed ±4mm from the most lateral projection of the C1 TVP) = 57.1%; expansive accuracy (marker placed closer to contiguous structures) = 90.5%. Mean Absolute Deviation (MAD) = 4.34 (3.65, 5.03) mm; root-mean-squared error = 5.40mm. Conclusions: Manual palpation of the C1 TVP can be very accurate and likely to direct a manual therapist or other health professional to the intended diagnostic or therapeutic target. This work is relevant to manual therapists, anesthetists, surgeons, and other health professionals. PMID:26136601

Build Angle: Does It Influence the Accuracy of 3D-Printed Dental Restorations Using Digital Light-Processing Technology?

PubMed

Osman, Reham B; Alharbi, Nawal; Wismeijer, Daniel

The aim of this study was to evaluate the effect of the build orientation/build angle on the dimensional accuracy of full-coverage dental restorations manufactured using digital light-processing technology (DLP-AM). A full dental crown was digitally designed and 3D-printed using DLP-AM. Nine build angles were used: 90, 120, 135, 150, 180, 210, 225, 240, and 270 degrees. The specimens were digitally scanned using a high-resolution optical surface scanner (IScan D104i, Imetric). Dimensional accuracy was evaluated using the digital subtraction technique. The 3D digital files of the scanned printed crowns (test model) were exported in standard tessellation language (STL) format and superimposed on the STL file of the designed crown [reference model] using Geomagic Studio 2014 (3D Systems). The root mean square estimate (RMSE) values were evaluated, and the deviation patterns on the color maps were further assessed. The build angle influenced the dimensional accuracy of 3D-printed restorations. The lowest RMSE was recorded for the 135-degree and 210-degree build angles. However, the overall deviation pattern on the color map was more favorable with the 135-degree build angle in contrast with the 210-degree build angle where the deviation was observed around the critical marginal area. Within the limitations of this study, the recommended build angle using the current DLP system was 135 degrees. Among the selected build angles, it offers the highest dimensional accuracy and the most favorable deviation pattern. It also offers a self-supporting crown geometry throughout the building process.

A Visual Model for the Variance and Standard Deviation

ERIC Educational Resources Information Center

Orris, J. B.

2011-01-01

This paper shows how the variance and standard deviation can be represented graphically by looking at each squared deviation as a graphical object--in particular, as a square. A series of displays show how the standard deviation is the size of the average square.

Overcoming deep roots, fast rates, and short internodes to resolve the ancient rapid radiation of eupolypod II ferns.

PubMed

Rothfels, Carl J; Larsson, Anders; Kuo, Li-Yaung; Korall, Petra; Chiou, Wen-Liang; Pryer, Kathleen M

2012-05-01

Backbone relationships within the large eupolypod II clade, which includes nearly a third of extant fern species, have resisted elucidation by both molecular and morphological data. Earlier studies suggest that much of the phylogenetic intractability of this group is due to three factors: (i) a long root that reduces apparent levels of support in the ingroup; (ii) long ingroup branches subtended by a series of very short backbone internodes (the "ancient rapid radiation" model); and (iii) significantly heterogeneous lineage-specific rates of substitution. To resolve the eupolypod II phylogeny, with a particular emphasis on the backbone internodes, we assembled a data set of five plastid loci (atpA, atpB, matK, rbcL, and trnG-R) from a sample of 81 accessions selected to capture the deepest divergences in the clade. We then evaluated our phylogenetic hypothesis against potential confounding factors, including those induced by rooting, ancient rapid radiation, rate heterogeneity, and the Bayesian star-tree paradox artifact. While the strong support we inferred for the backbone relationships proved robust to these potential problems, their investigation revealed unexpected model-mediated impacts of outgroup composition, divergent effects of methods for countering the star-tree paradox artifact, and gave no support to concerns about the applicability of the unrooted model to data sets with heterogeneous lineage-specific rates of substitution. This study is among few to investigate these factors with empirical data, and the first to compare the performance of the two primary methods for overcoming the Bayesian star-tree paradox artifact. Among the significant phylogenetic results is the near-complete support along the eupolypod II backbone, the demonstrated paraphyly of Woodsiaceae as currently circumscribed, and the well-supported placement of the enigmatic genera Homalosorus, Diplaziopsis, and Woodsia.

An empirical model for estimating solar radiation in the Algerian Sahara

NASA Astrophysics Data System (ADS)

Benatiallah, Djelloul; Benatiallah, Ali; Bouchouicha, Kada; Hamouda, Messaoud; Nasri, Bahous

2018-05-01

The present work aims to determine the empirical model R.sun that will allow us to evaluate the solar radiation flues on a horizontal plane and in clear-sky on the located Adrar city (27°18 N and 0°11 W) of Algeria and compare with the results measured at the localized site. The expected results of this comparison are of importance for the investment study of solar systems (solar power plants for electricity production, CSP) and also for the design and performance analysis of any system using the solar energy. Statistical indicators used to evaluate the accuracy of the model where the mean bias error (MBE), root mean square error (RMSE) and coefficient of determination. The results show that for global radiation, the daily correlation coefficient is 0.9984. The mean absolute percentage error is 9.44 %. The daily mean bias error is -7.94 %. The daily root mean square error is 12.31 %.

Interest rate next-day variation prediction based on hybrid feedforward neural network, particle swarm optimization, and multiresolution techniques

NASA Astrophysics Data System (ADS)

Lahmiri, Salim

2016-02-01

Multiresolution analysis techniques including continuous wavelet transform, empirical mode decomposition, and variational mode decomposition are tested in the context of interest rate next-day variation prediction. In particular, multiresolution analysis techniques are used to decompose interest rate actual variation and feedforward neural network for training and prediction. Particle swarm optimization technique is adopted to optimize its initial weights. For comparison purpose, autoregressive moving average model, random walk process and the naive model are used as main reference models. In order to show the feasibility of the presented hybrid models that combine multiresolution analysis techniques and feedforward neural network optimized by particle swarm optimization, we used a set of six illustrative interest rates; including Moody's seasoned Aaa corporate bond yield, Moody's seasoned Baa corporate bond yield, 3-Month, 6-Month and 1-Year treasury bills, and effective federal fund rate. The forecasting results show that all multiresolution-based prediction systems outperform the conventional reference models on the criteria of mean absolute error, mean absolute deviation, and root mean-squared error. Therefore, it is advantageous to adopt hybrid multiresolution techniques and soft computing models to forecast interest rate daily variations as they provide good forecasting performance.

Comparison of Logistic Regression and Artificial Neural Network in Low Back Pain Prediction: Second National Health Survey

PubMed Central

Parsaeian, M; Mohammad, K; Mahmoudi, M; Zeraati, H

2012-01-01

Background: The purpose of this investigation was to compare empirically predictive ability of an artificial neural network with a logistic regression in prediction of low back pain. Methods: Data from the second national health survey were considered in this investigation. This data includes the information of low back pain and its associated risk factors among Iranian people aged 15 years and older. Artificial neural network and logistic regression models were developed using a set of 17294 data and they were validated in a test set of 17295 data. Hosmer and Lemeshow recommendation for model selection was used in fitting the logistic regression. A three-layer perceptron with 9 inputs, 3 hidden and 1 output neurons was employed. The efficiency of two models was compared by receiver operating characteristic analysis, root mean square and -2 Loglikelihood criteria. Results: The area under the ROC curve (SE), root mean square and -2Loglikelihood of the logistic regression was 0.752 (0.004), 0.3832 and 14769.2, respectively. The area under the ROC curve (SE), root mean square and -2Loglikelihood of the artificial neural network was 0.754 (0.004), 0.3770 and 14757.6, respectively. Conclusions: Based on these three criteria, artificial neural network would give better performance than logistic regression. Although, the difference is statistically significant, it does not seem to be clinically significant. PMID:23113198

Comparison of logistic regression and artificial neural network in low back pain prediction: second national health survey.

PubMed

Parsaeian, M; Mohammad, K; Mahmoudi, M; Zeraati, H

2012-01-01

The purpose of this investigation was to compare empirically predictive ability of an artificial neural network with a logistic regression in prediction of low back pain. Data from the second national health survey were considered in this investigation. This data includes the information of low back pain and its associated risk factors among Iranian people aged 15 years and older. Artificial neural network and logistic regression models were developed using a set of 17294 data and they were validated in a test set of 17295 data. Hosmer and Lemeshow recommendation for model selection was used in fitting the logistic regression. A three-layer perceptron with 9 inputs, 3 hidden and 1 output neurons was employed. The efficiency of two models was compared by receiver operating characteristic analysis, root mean square and -2 Loglikelihood criteria. The area under the ROC curve (SE), root mean square and -2Loglikelihood of the logistic regression was 0.752 (0.004), 0.3832 and 14769.2, respectively. The area under the ROC curve (SE), root mean square and -2Loglikelihood of the artificial neural network was 0.754 (0.004), 0.3770 and 14757.6, respectively. Based on these three criteria, artificial neural network would give better performance than logistic regression. Although, the difference is statistically significant, it does not seem to be clinically significant.

SUPPLEMENTARY COMPARISON: EUROMET.L-S10 Comparison of squareness measurements

NASA Astrophysics Data System (ADS)

Mokros, Jiri

2005-01-01

The idea of performing a comparison of squareness resulted from the need to review the MRA Appendix C, Category 90° square. At its meeting in October 1999 (in Prague) it was decided upon a first comparison of squareness measurements in the framework of EUROMET, numbered #570, starting in 2000, with the Slovak Institute of Metrology (SMU) as the pilot laboratory. During the preparation stage of the project, it was agreed that it should be submitted as a EUROMET supplementary comparison in the framework of the Mutual Recognition Arrangement (MRA) of the Metre Convention and would boost confidence in calibration and measurement certificates issued by the participating national metrology institutes. The aim of the comparison of squareness measurement was to compare and verify the declared calibration measurement capabilities of participating laboratories and to investigate the effect of systematic influences in the measurement process and their elimination. Eleven NMIs from the EUROMET region carried out this project. Two standards were calibrated: granite squareness standard of rectangular shape, cylindrical squareness standard of steel with marked positions for the profile lines. The following parameters had to be calibrated: granite squareness standard: interior angle γB between two lines AB and AC (envelope - LS regression) fitted through the measured profiles, and/or granite squareness standard: interior angle γLS between two LS regression lines AB and AC fitted through the measured profiles, cylindrical squareness standard: interior angles γ0°, γ90°, γ180°, γ270° between the LS regression line fitted through the measurement profiles at 0°, 90°, 180°, 270° and the envelope plane of the basis (resting on a surface plate), local LS straightness deviation for all measured profiles (2 and 4) of both standards. The results of the comparison are the deviations of profiles and angles measured by the individual NMIs from the reference values. These resulted from the weighted mean of data from participating laboratories, while some of them were excluded on the basis of statistical evaluation. Graphical interpretations of all deviations are contained in the Final Report. In order to compare the individual deviations mutually (25 profiles for the granite square and 44 profiles for the cylinder), graphical illustrations of 'standard deviations' and both extreme values (max. and min.) of deviations were created. This regional supplementary comparison has provided independent information about the metrological properties of the measuring equipment and method used by the participating NMIs. The Final Report does not contain the En values. Participants could not estimate some contributions in the uncertainty budget on the basis of previous comparisons, since no comparison of this kind had ever been organized. Therefore the En value cannot reflect the actual state of the given NMI. Instead of En, an analysis has been performed by means of the Grubbs test according to ISO 5725-2. This comparison provided information about the state of provision of metrological services in the field of big squares measurement. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by EUROMET, according to the provisions of the Mutual Recognition Arrangement (MRA).

An investigation of empennage buffeting

NASA Technical Reports Server (NTRS)

Lan, C. E.; Lee, I. G.

1986-01-01

Progress in the investigation of empennage buffeting in reviewed. In summary, the following tasks were accomplished: relevant literatures was reviewed; equations for calculating structural response were formulated; root-mean-square values of root bending moment for a 65-degree rigid delta wing were calculated and compared with data; and a water-tunnel test program for an F-18 model was completed.

Synchronous front-face fluorescence spectroscopy for authentication of the adulteration of edible vegetable oil with refined used frying oil.

PubMed

Tan, Jin; Li, Rong; Jiang, Zi-Tao; Tang, Shu-Hua; Wang, Ying; Shi, Meng; Xiao, Yi-Qian; Jia, Bin; Lu, Tian-Xiang; Wang, Hao

2017-02-15

Synchronous front-face fluorescence spectroscopy has been developed for the discrimination of used frying oil (UFO) from edible vegetable oil (EVO), the estimation of the using time of UFO, and the determination of the adulteration of EVO with UFO. Both the heating time of laboratory prepared UFO and the adulteration of EVO with UFO could be determined by partial least squares regression (PLSR). To simulate the EVO adulteration with UFO, for each kind of oil, fifty adulterated samples at the adulterant amounts range of 1-50% were prepared. PLSR was then adopted to build the model and both full (leave-one-out) cross-validation and external validation were performed to evaluate the predictive ability. Under the optimum condition, the plots of observed versus predicted values exhibited high linearity (R(2)>0.96). The root mean square error of cross-validation (RMSECV) and root mean square error of prediction (RMSEP) were both lower than 3%. Copyright © 2016 Elsevier Ltd. All rights reserved.

Feasibility of using near infrared spectroscopy to detect and quantify an adulterant in high quality sandalwood oil.

PubMed

Kuriakose, Saji; Joe, I Hubert

2013-11-01

Determination of the authenticity of essential oils has become more significant, in recent years, following some illegal adulteration and contamination scandals. The present investigative study focuses on the application of near infrared spectroscopy to detect sample authenticity and quantify economic adulteration of sandalwood oils. Several data pre-treatments are investigated for calibration and prediction using partial least square regression (PLSR). The quantitative data analysis is done using a new spectral approach - full spectrum or sequential spectrum. The optimum number of PLS components is obtained according to the lowest root mean square error of calibration (RMSEC=0.00009% v/v). The lowest root mean square error of prediction (RMSEP=0.00016% v/v) in the test set and the highest coefficient of determination (R(2)=0.99989) are used as the evaluation tools for the best model. A nonlinear method, locally weighted regression (LWR), is added to extract nonlinear information and to compare with the linear PLSR model. Copyright © 2013 Elsevier B.V. All rights reserved.

Application of Rapid Visco Analyser (RVA) viscograms and chemometrics for maize hardness characterisation.

PubMed

Guelpa, Anina; Bevilacqua, Marta; Marini, Federico; O'Kennedy, Kim; Geladi, Paul; Manley, Marena

2015-04-15

It has been established in this study that the Rapid Visco Analyser (RVA) can describe maize hardness, irrespective of the RVA profile, when used in association with appropriate multivariate data analysis techniques. Therefore, the RVA can complement or replace current and/or conventional methods as a hardness descriptor. Hardness modelling based on RVA viscograms was carried out using seven conventional hardness methods (hectoliter mass (HLM), hundred kernel mass (HKM), particle size index (PSI), percentage vitreous endosperm (%VE), protein content, percentage chop (%chop) and near infrared (NIR) spectroscopy) as references and three different RVA profiles (hard, soft and standard) as predictors. An approach using locally weighted partial least squares (LW-PLS) was followed to build the regression models. The resulted prediction errors (root mean square error of cross-validation (RMSECV) and root mean square error of prediction (RMSEP)) for the quantification of hardness values were always lower or in the same order of the laboratory error of the reference method. Copyright © 2014 Elsevier Ltd. All rights reserved.

Feasibility of using near infrared spectroscopy to detect and quantify an adulterant in high quality sandalwood oil

NASA Astrophysics Data System (ADS)

Kuriakose, Saji; Joe, I. Hubert

2013-11-01

Determination of the authenticity of essential oils has become more significant, in recent years, following some illegal adulteration and contamination scandals. The present investigative study focuses on the application of near infrared spectroscopy to detect sample authenticity and quantify economic adulteration of sandalwood oils. Several data pre-treatments are investigated for calibration and prediction using partial least square regression (PLSR). The quantitative data analysis is done using a new spectral approach - full spectrum or sequential spectrum. The optimum number of PLS components is obtained according to the lowest root mean square error of calibration (RMSEC = 0.00009% v/v). The lowest root mean square error of prediction (RMSEP = 0.00016% v/v) in the test set and the highest coefficient of determination (R2 = 0.99989) are used as the evaluation tools for the best model. A nonlinear method, locally weighted regression (LWR), is added to extract nonlinear information and to compare with the linear PLSR model.

Cardiovascular Autonomic Dysfunction in Patients with Morbid Obesity

PubMed Central

de Sant Anna Junior, Maurício; Carneiro, João Regis Ivar; Carvalhal, Renata Ferreira; Torres, Diego de Faria Magalhães; da Cruz, Gustavo Gavina; Quaresma, José Carlos do Vale; Lugon, Jocemir Ronaldo; Guimarães, Fernando Silva

2015-01-01

Background Morbid obesity is directly related to deterioration in cardiorespiratory capacity, including changes in cardiovascular autonomic modulation. Objective This study aimed to assess the cardiovascular autonomic function in morbidly obese individuals. Methods Cross-sectional study, including two groups of participants: Group I, composed by 50 morbidly obese subjects, and Group II, composed by 30 nonobese subjects. The autonomic function was assessed by heart rate variability in the time domain (standard deviation of all normal RR intervals [SDNN]; standard deviation of the normal R-R intervals [SDNN]; square root of the mean squared differences of successive R-R intervals [RMSSD]; and the percentage of interval differences of successive R-R intervals greater than 50 milliseconds [pNN50] than the adjacent interval), and in the frequency domain (high frequency [HF]; low frequency [LF]: integration of power spectral density function in high frequency and low frequency ranges respectively). Between-group comparisons were performed by the Student’s t-test, with a level of significance of 5%. Results Obese subjects had lower values of SDNN (40.0 ± 18.0 ms vs. 70.0 ± 27.8 ms; p = 0.0004), RMSSD (23.7 ± 13.0 ms vs. 40.3 ± 22.4 ms; p = 0.0030), pNN50 (14.8 ± 10.4 % vs. 25.9 ± 7.2%; p = 0.0061) and HF (30.0 ± 17.5 Hz vs. 51.7 ± 25.5 Hz; p = 0.0023) than controls. Mean LF/HF ratio was higher in Group I (5.0 ± 2.8 vs. 1.0 ± 0.9; p = 0.0189), indicating changes in the sympathovagal balance. No statistical difference in LF was observed between Group I and Group II (50.1 ± 30.2 Hz vs. 40.9 ± 23.9 Hz; p = 0.9013). Conclusion morbidly obese individuals have increased sympathetic activity and reduced parasympathetic activity, featuring cardiovascular autonomic dysfunction. PMID:26536979

Systemic inflammatory markers and sources of social support among older adults in the Memory Research Unit cohort.

PubMed

McHugh Power, Joanna; Carney, Sile; Hannigan, Caoimhe; Brennan, Sabina; Wolfe, Hannah; Lynch, Marina; Kee, Frank; Lawlor, Brian

2016-11-01

Potential associations between systemic inflammation and social support received by a sample of 120 older adults were examined here. Inflammatory markers, cognitive function, social support and psychosocial wellbeing were evaluated. A structural equation modelling approach was used to analyse the data. The model was a good fit [Formula: see text], p < 0.001; comparative fit index = 0.973; Tucker-Lewis Index = 0.962; root mean square error of approximation = 0.021; standardised root mean-square residual = 0.074). Chemokine levels were associated with increased age ( β = 0.276), receipt of less social support from friends ( β = -0.256) and body mass index ( β = -0.256). Results are discussed in relation to social signal transduction theory.

Mass flow rate measurements in gas-liquid flows by means of a venturi or orifice plate coupled to a void fraction sensor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oliveira, Jorge Luiz Goes; Passos, Julio Cesar; Verschaeren, Ruud

Two-phase flow measurements were carried out using a resistive void fraction meter coupled to a venturi or orifice plate. The measurement system used to estimate the liquid and gas mass flow rates was evaluated using an air-water experimental facility. Experiments included upward vertical and horizontal flow, annular, bubbly, churn and slug patterns, void fraction ranging from 2% to 85%, water flow rate up to 4000 kg/h, air flow rate up to 50 kg/h, and quality up to almost 10%. The fractional root mean square (RMS) deviation of the two-phase mass flow rate in upward vertical flow through a venturi platemore » is 6.8% using the correlation of Chisholm (D. Chisholm, Pressure gradients during the flow of incompressible two-phase mixtures through pipes, venturis and orifice plates, British Chemical Engineering 12 (9) (1967) 454-457). For the orifice plate, the RMS deviation of the vertical flow is 5.5% using the correlation of Zhang et al. (H.J. Zhang, W.T. Yue, Z.Y. Huang, Investigation of oil-air two-phase mass flow rate measurement using venturi and void fraction sensor, Journal of Zhejiang University Science 6A (6) (2005) 601-606). The results show that the flow direction has no significant influence on the meters in relation to the pressure drop in the experimental operation range. Quality and slip ratio analyses were also performed. The results show a mean slip ratio lower than 1.1, when bubbly and slug flow patterns are encountered for mean void fractions lower than 70%. (author)« less

Combinatorial effect of nicotine and black tea on heart rate variability: Useful or harmful?

PubMed

Joukar, S; Sheibani, M

2017-06-01

The effect of nicotine on heart rate variability (HRV) is controversial. Autonomic nervous system is the main regulator of heart rhythm, and heart rate variability is an appropriate index to assessment of the effects of the autonomic system on heart. In this study, the combination effect of nicotine and black tea consumption on sympatho-vagal balance and heart rate variability was investigated in rats. Male Wistar rats were randomized into four groups as control, tea (2.5 g/100 cc, daily), nicotine (2 mg/kg/d) and tea plus nicotine groups which treated for 28 days, and in the 29th day, their electrocardiograms (lead II) were recorded. The mean of high-frequency power (HF) in tea, nicotine and tea plus nicotine groups was significantly more than control group (P < .05), and low-frequency power/high-frequency power (LF/HF) ratio in the nicotine and tea + nicotine groups was significantly less than control group (P < .05). LF values did not differ significantly among groups. Mean of standard deviation of normal RR intervals (SDNN) and square root of the mean squared differences of successive RR intervals (RMSSD) increased significantly in tea, nicotine and tea + nicotine groups in comparison with control group (P < .05) Overall, 4-week administration of black tea, nicotine or their combination with dosages used in this study can increase the heart rate variability and improve the sympatho-vagal balance in rat. © 2017 John Wiley & Sons Ltd.

Factor structure and psychometric properties of the english version of the trier inventory for chronic stress (TICS-E).

PubMed

Petrowski, Katja; Kliem, Sören; Sadler, Michael; Meuret, Alicia E; Ritz, Thomas; Brähler, Elmar

2018-02-06

Demands placed on individuals in occupational and social settings, as well as imbalances in personal traits and resources, can lead to chronic stress. The Trier Inventory for Chronic Stress (TICS) measures chronic stress while incorporating domain-specific aspects, and has been found to be a highly reliable and valid research tool. The aims of the present study were to confirm the German version TICS factorial structure in an English translation of the instrument (TICS-E) and to report its psychometric properties. A random route sample of healthy participants (N = 483) aged 18-30 years completed the TICS-E. The robust maximum likelihood estimation with a mean-adjusted chi-square test statistic was applied due to the sample's significant deviation from the multivariate normal distribution. Goodness of fit, absolute model fit, and relative model fit were assessed by means of the root mean square error of approximation (RMSEA), the Comparative Fit Index (CFI) and the Tucker Lewis Index (TLI). Reliability estimates (Cronbach's α and adjusted split-half reliability) ranged from .84 to .92. Item-scale correlations ranged from .50 to .85. Measures of fit showed values of .052 for RMSEA (Cl = 0.50-.054) and .067 for SRMR for absolute model fit, and values of .846 (TLI) and .855 (CFI) for relative model-fit. Factor loadings ranged from .55 to .91. The psychometric properties and factor structure of the TICS-E are comparable to the German version of the TICS. The instrument therefore meets quality standards for an adequate measurement of chronic stress.

Uncertainty Quantification of GEOS-5 L-band Radiative Transfer Model Parameters Using Bayesian Inference and SMOS Observations

NASA Technical Reports Server (NTRS)

DeLannoy, Gabrielle J. M.; Reichle, Rolf H.; Vrugt, Jasper A.

2013-01-01

Uncertainties in L-band (1.4 GHz) radiative transfer modeling (RTM) affect the simulation of brightness temperatures (Tb) over land and the inversion of satellite-observed Tb into soil moisture retrievals. In particular, accurate estimates of the microwave soil roughness, vegetation opacity and scattering albedo for large-scale applications are difficult to obtain from field studies and often lack an uncertainty estimate. Here, a Markov Chain Monte Carlo (MCMC) simulation method is used to determine satellite-scale estimates of RTM parameters and their posterior uncertainty by minimizing the misfit between long-term averages and standard deviations of simulated and observed Tb at a range of incidence angles, at horizontal and vertical polarization, and for morning and evening overpasses. Tb simulations are generated with the Goddard Earth Observing System (GEOS-5) and confronted with Tb observations from the Soil Moisture Ocean Salinity (SMOS) mission. The MCMC algorithm suggests that the relative uncertainty of the RTM parameter estimates is typically less than 25 of the maximum a posteriori density (MAP) parameter value. Furthermore, the actual root-mean-square-differences in long-term Tb averages and standard deviations are found consistent with the respective estimated total simulation and observation error standard deviations of m3.1K and s2.4K. It is also shown that the MAP parameter values estimated through MCMC simulation are in close agreement with those obtained with Particle Swarm Optimization (PSO).

Matt: local flexibility aids protein multiple structure alignment.

PubMed

Menke, Matthew; Berger, Bonnie; Cowen, Lenore

2008-01-01

Even when there is agreement on what measure a protein multiple structure alignment should be optimizing, finding the optimal alignment is computationally prohibitive. One approach used by many previous methods is aligned fragment pair chaining, where short structural fragments from all the proteins are aligned against each other optimally, and the final alignment chains these together in geometrically consistent ways. Ye and Godzik have recently suggested that adding geometric flexibility may help better model protein structures in a variety of contexts. We introduce the program Matt (Multiple Alignment with Translations and Twists), an aligned fragment pair chaining algorithm that, in intermediate steps, allows local flexibility between fragments: small translations and rotations are temporarily allowed to bring sets of aligned fragments closer, even if they are physically impossible under rigid body transformations. After a dynamic programming assembly guided by these "bent" alignments, geometric consistency is restored in the final step before the alignment is output. Matt is tested against other recent multiple protein structure alignment programs on the popular Homstrad and SABmark benchmark datasets. Matt's global performance is competitive with the other programs on Homstrad, but outperforms the other programs on SABmark, a benchmark of multiple structure alignments of proteins with more distant homology. On both datasets, Matt demonstrates an ability to better align the ends of alpha-helices and beta-strands, an important characteristic of any structure alignment program intended to help construct a structural template library for threading approaches to the inverse protein-folding problem. The related question of whether Matt alignments can be used to distinguish distantly homologous structure pairs from pairs of proteins that are not homologous is also considered. For this purpose, a p-value score based on the length of the common core and average root mean squared deviation (RMSD) of Matt alignments is shown to largely separate decoys from homologous protein structures in the SABmark benchmark dataset. We postulate that Matt's strong performance comes from its ability to model proteins in different conformational states and, perhaps even more important, its ability to model backbone distortions in more distantly related proteins.

Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking

NASA Astrophysics Data System (ADS)

Olsson, Martin A.; García-Sosa, Alfonso T.; Ryde, Ulf

2018-01-01

We have studied the binding of 102 ligands to the farnesoid X receptor within the D3R Grand Challenge 2016 blind-prediction competition. First, we employed docking with five different docking software and scoring functions. The selected docked poses gave an average root-mean-squared deviation of 4.2 Å. Consensus scoring gave decent results with a Kendall's τ of 0.26 ± 0.06 and a Spearman's ρ of 0.41 ± 0.08. For a subset of 33 ligands, we calculated relative binding free energies with free-energy perturbation. Five transformations between the ligands involved a change of the net charge and we implemented and benchmarked a semi-analytic correction (Rocklin et al., J Chem Phys 139:184103, 2013) for artifacts caused by the periodic boundary conditions and Ewald summation. The results gave a mean absolute deviation of 7.5 kJ/mol compared to the experimental estimates and a correlation coefficient of R 2 = 0.1. These results were among the four best in this competition out of 22 submissions. The charge corrections were significant (7-8 kJ/mol) and always improved the results. By employing 23 intermediate states in the free-energy perturbation, there was a proper overlap between all states and the precision was 0.1-0.7 kJ/mol. However, thermodynamic cycles indicate that the sampling was insufficient in some of the perturbations.

Mean individual muscle activities and ratios of total muscle activities in a selective muscle strengthening experiment: the effects of lower limb muscle activity based on mediolateral slope angles during a one-leg stance.

PubMed

Lee, Sang-Yeol

2016-09-01

[Purpose] The purpose of this study was to provide basic data for research on selective muscle strengthening by identifying mean muscle activities and calculating muscle ratios for use in developing strengthening methods. [Subjects and Methods] Twenty-one healthy volunteers were included in this study. Muscle activity was measured during a one-leg stance under 6 conditions of slope angle: 0°, 5°, 10°, 15°, 20°, and 25°. The data used in the analysis were root mean square and % total muscle activity values. [Results] There were significant differences in the root mean square of the gluteus medius, the hamstring, and the medial gastrocnemius muscles. There were significant differences in % total muscle activity of the medial gastrocnemius. [Conclusion] Future studies aimed at developing selective muscle strengthening methods are likely to yield more effective results by using muscle activity ratios based on electromyography data.

The Effects of One Amino Acid Substitutions at the C-Terminal Region of Thermostable L2 Lipase by Computational and Experimental Approach.

PubMed

Sani, Hartini Ahmad; Shariff, Fairolniza Mohd; Rahman, Raja Noor Zaliha Raja Abd; Leow, Thean Chor; Salleh, Abu Bakar

2018-01-01

The substitutions of the amino acid at the predetermined critical point at the C-terminal of L2 lipase may increase its thermostability and enzymatic activity, or even otherwise speed up the unfolding of the protein structure. The C-terminal of most proteins is often flexible and disordered. However, some protein functions are directly related to flexibility and play significant role in enzyme reaction. The critical point for mutation of L2 lipase structure was predicted at the position 385 of the L2 sequence, and the best three mutants were determined based on I-Mutant2.0 software. The best three mutants were S385E, S385I and S385V. The effects of the substitution of the amino acids at the critical point were analysed with molecular dynamics simulation by using Yet Another Scientific Artificial Reality Application software. The predicted mutant L2 lipases were found to have lower root mean square deviation value as compared to L2 lipase. It was indicated that all the three mutants had higher compactness in the structure, consequently enhanced the stability. Root mean square fluctuation analysis showed that the flexibility of L2 lipase was reduced by mutations. Purified S385E lipase had an optimum temperature of 80 °C in Tris-HCl pH 8. The highest enzymatic activity of purified S385E lipase was obtained at 80 °C temperature in Tris-HCl pH 8, while for L2 lipase it was at 70 °C in Glycine-NaOH pH 9. The thermal stability of S385V lipase was enhanced as compared to other protein since that the melting point (T m ) value was at 85.96 °C. S385I lipase was more thermostable compared to recombinant L2 lipase and other mutants at temperature 60 °C within 16 h preincubation.

Molecular dynamic simulations and structure-based pharmacophore development for farnesyltransferase inhibitors discovery.

PubMed

Moorthy, N S Hari Narayana; Sousa, Sergio F; Ramos, Maria J; Fernandes, Pedro A

2016-12-01

Farnesyltransferase is one of the enzyme targets for the development of drugs for diseases, including cancer, malaria, progeria, etc. In the present study, the structure-based pharmacophore models have been developed from five complex structures (1LD7, 1NI1, 2IEJ, 2ZIR and 2ZIS) obtained from the protein data bank. Initially, molecular dynamic (MD) simulations were performed for the complexes for 10 ns using AMBER 12 software. The conformers of the complexes (75) generated from the equilibrated protein were undergone protein-ligand interaction fingerprint (PLIF) analysis. The results showed that some important residues, such as LeuB96, TrpB102, TrpB106, ArgB202, TyrB300, AspB359 and TyrB361, are predominantly present in most of the complexes for interactions. These residues form side chain acceptor and surface (hydrophobic or π-π) kind of interactions with the ligands present in the complexes. The structure-based pharmacophore models were generated from the fingerprint bits obtained from PLIF analysis. The pharmacophore models have 3-4 pharmacophore contours consist of acceptor and metal ligation (Acc & ML), hydrophobic (HydA) and extended acceptor (Acc2) features with the radius ranging between 1-3 Å for Acc & ML and 1-2 Å for HydA. The excluded volumes of the pharmacophore contours radius are between 1-2 Å. Further, the distance between the interacting groups, root mean square deviation (RMSD), root mean square fluctuation (RMSF) and radial distribution function (RDF) analysis were performed for the MD-simulated proteins using PTRAJ module. The generated pharmacophore models were used to screen a set of natural compounds and database compounds to select significant HITs. We conclude that the developed pharmacophore model can be a significant model for the identification of HITs as FTase inhibitors.

Discovery of Novel Human Epidermal Growth Factor Receptor-2 Inhibitors by Structure-based Virtual Screening.

PubMed

Shi, Zheng; Yu, Tian; Sun, Rong; Wang, Shan; Chen, Xiao-Qian; Cheng, Li-Jia; Liu, Rong

2016-01-01

Human epidermal growth factor receptor-2 (HER2) is a trans-membrane receptor like protein, and aberrant signaling of HER2 is implicated in many human cancers, such as ovarian cancer, gastric cancer, and prostate cancer, most notably breast cancer. Moreover, it has been in the spotlight in the recent years as a promising new target for therapy of breast cancer. Since virtual screening has become an integral part of the drug discovery process, it is of great significant to identify novel HER2 inhibitors by structure-based virtual screening. In this study, we carried out a series of elegant bioinformatics approaches, such as virtual screening and molecular dynamics (MD) simulations to identify HER2 inhibitors from Food and Drug Administration-approved small molecule drug as potential "new use" drugs. Molecular docking identified top 10 potential drugs which showed spectrum affinity to HER2. Moreover, MD simulations suggested that ZINC08214629 (Nonoxynol-9) and ZINC03830276 (Benzonatate) might exert potential inhibitory effects against HER2-targeted anti-breast cancer therapeutics. Together, our findings may provide successful application of virtual screening studies in the lead discovery process, and suggest that our discovered small molecules could be effective HER2 inhibitor candidates for further study. A series of elegant bioinformatics approaches, including virtual screening and molecular dynamics (MD) simulations were took advantage to identify human epidermal growth factor receptor-2 (HER2) inhibitors. Molecular docking recognized top 10 candidate compounds, which showed spectrum affinity to HER2. Further, MD simulations suggested that ZINC08214629 (Nonoxynol-9) and ZINC03830276 (Benzonatate) in candidate compounds were identified as potential "new use" drugs against HER2-targeted anti-breast cancer therapeutics. Abbreviations used: HER2: Human epidermal growth factor receptor-2, FDA: Food and Drug Administration, PDB: Protein Database Bank, RMSDs: Root mean square deviations, SPC: Single point charge, PME: Particle mesh Ewald, NVT: Constant volume, NPT: Constant pressure, RMSF: Root-mean-square fluctuation.

Effect of root planing on surface topography: an in-vivo randomized experimental trial.

PubMed

Rosales-Leal, J I; Flores, A B; Contreras, T; Bravo, M; Cabrerizo-Vílchez, M A; Mesa, F

2015-04-01

The root surface topography exerts a major influence on clinical attachment and bacterial recolonization after root planing. In-vitro topographic studies have yielded variable results, and clinical studies are necessary to compare root surface topography after planing with current ultrasonic devices and with traditional manual instrumentation. The aim of this study was to compare the topography of untreated single-rooted teeth planed in vivo with a curette, a piezoelectric ultrasonic (PU) scraper or a vertically oscillating ultrasonic (VOU) scraper. In a randomized experimental trial of 19 patients, 44 single-rooted teeth were randomly assigned to one of four groups for: no treatment; manual root planing with a curette; root planing with a PU scraper; or root planing with a VOU scraper. Post-treatment, the teeth were extracted and their topography was analyzed in 124 observations with white-light confocal microscopy, measuring the roughness parameters arithmetic average height, root-mean-square roughness, maximum height of peaks, maximum depth of valleys, absolute height, skewness and kurtosis. The roughness values arithmetic average height and root-mean-square roughness were similar after each treatment and lower than after no treatment ( p < 0.05). Absolute height was lower in the VOU group than in the untreated ( p = 0.0026) and PU (p = 0.045) groups. Surface morphology was similar after the three treatments and was less irregular than in the untreated group. Values for the remaining roughness parameters were similar among all treatment groups ( p > 0.05). Both ultrasonic devices reduce the roughness, producing a similar topography to that observed after manual instrumentation with a curette, to which they appear to represent a valid alternative. © 2014 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Transverse-momentum and pseudorapidity distributions of charged hadrons in pp collisions at square root of s = 7 TeV.

PubMed

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Chou, J P; Cutts, D; Esen, S; Heintz, U; Jabeen, S; Kukartsev, G; Landsberg, G; Narain, M; Nguyen, D; Speer, T; Tsang, K V; Borgia, M A; Breedon, R; Calderon De La Barca Sanchez, M; Cebra, D; Chertok, M; Conway, J; Cox, P T; Dolen, J; Erbacher, R; Friis, E; Ko, W; Kopecky, A; Lander, R; Liu, H; Maruyama, S; Miceli, T; Nikolic, M; Pellett, D; Robles, J; Schwarz, T; Searle, M; Smith, J; Squires, M; Tripathi, M; Vasquez Sierra, R; Veelken, C; Andreev, V; Arisaka, K; Cline, D; Cousins, R; Deisher, A; Erhan, S; Farrell, C; Felcini, M; Hauser, J; Ignatenko, M; Jarvis, C; Plager, C; Rakness, G; Schlein, P; Tucker, J; Valuev, V; Wallny, R; Babb, J; Clare, R; Ellison, J; Gary, J W; Hanson, G; Jeng, G Y; Kao, S C; Liu, F; Liu, H; Luthra, A; Nguyen, H; Pasztor, G; Satpathy, A; Shen, B C; Stringer, R; Sturdy, J; Sumowidagdo, S; Wilken, R; Wimpenny, S; Andrews, W; Branson, J G; Dusinberre, E; Evans, D; Golf, F; Holzner, A; Kelley, R; Lebourgeois, M; Letts, J; Mangano, B; Muelmenstaedt, J; Padhi, S; Palmer, C; Petrucciani, G; Pi, H; Pieri, M; Ranieri, R; Sani, M; Sharma, V; Simon, S; Tu, Y; Vartak, A; Würthwein, F; Yagil, A; Barge, D; Blume, M; Campagnari, C; D'Alfonso, M; Danielson, T; Garberson, J; Incandela, J; Justus, C; Kalavase, P; Koay, S A; Kovalskyi, D; Krutelyov, V; Lamb, J; Lowette, S; Pavlunin, V; Rebassoo, F; Ribnik, J; Richman, J; Rossin, R; Stuart, D; To, W; Vlimant, J R; Witherell, M; Bornheim, A; Bunn, J; Gataullin, M; Kcira, D; Litvine, V; Ma, Y; Newman, H B; Rogan, C; Shin, K; Timciuc, V; Veverka, J; Wilkinson, R; Yang, Y; Zhu, R Y; Akgun, B; Carroll, R; Ferguson, T; Jang, D W; Jun, S Y; Paulini, M; Russ, J; Terentyev, N; Vogel, H; Vorobiev, I; Cumalat, J P; Dinardo, M E; Drell, B R; Ford, W T; Heyburn, B; Luiggi Lopez, E; Nauenberg, U; Smith, J G; Stenson, K; Ulmer, K A; Wagner, S R; Zang, S L; Agostino, L; Alexander, J; Blekman, F; Chatterjee, A; Das, S; Eggert, N; Fields, L J; Gibbons, L K; Heltsley, B; Hopkins, W; Khukhunaishvili, A; Kreis, B; Kuznetsov, V; Kaufman, G Nicolas; Patterson, J R; Puigh, D; Riley, D; Ryd, A; Shi, X; Sun, W; Teo, W D; Thom, J; Thompson, J; Vaughan, J; Weng, Y; Wittich, P; Biselli, A; Cirino, G; Winn, D; Abdullin, S; Albrow, M; Anderson, J; Apollinari, G; Atac, M; Bakken, J A; Banerjee, S; Bauerdick, L A T; Beretvas, A; Berryhill, J; Bhat, P C; Bloch, I; Borcherding, F; Burkett, K; Butler, J N; Chetluru, V; Cheung, H W K; Chlebana, F; Cihangir, S; Demarteau, M; Eartly, D P; Elvira, V D; Fisk, I; Freeman, J; Gao, Y; Gottschalk, E; Green, D; Gutsche, O; Hahn, A; Hanlon, J; Harris, R M; James, E; Jensen, H; Johnson, M; Joshi, U; Khatiwada, R; Kilminster, B; Klima, B; Kousouris, K; Kunori, S; Kwan, S; Limon, P; Lipton, R; Lykken, J; Maeshima, K; Marraffino, J M; Mason, D; McBride, P; McCauley, T; Miao, T; Mishra, K; Mrenna, S; Musienko, Y; Newman-Holmes, C; O'Dell, V; Popescu, S; Pordes, R; Prokofyev, O; Saoulidou, N; Sexton-Kennedy, E; Sharma, S; Smith, R P; Soha, A; Spalding, W J; Spiegel, L; Tan, P; Taylor, L; Tkaczyk, S; Uplegger, L; Vaandering, E W; Vidal, R; Whitmore, J; Wu, W; Yumiceva, F; Yun, J C; Acosta, D; Avery, P; Bourilkov, D; Chen, M; Di Giovanni, G P; Dobur, D; Drozdetskiy, A; Field, R D; Fu, Y; Furic, I K; Gartner, J; Kim, B; Klimenko, S; Konigsberg, J; Korytov, A; Kotov, K; Kropivnitskaya, A; Kypreos, T; Matchev, K; Mitselmakher, G; Pakhotin, Y; Piedra Gomez, J; Prescott, C; Remington, R; Schmitt, M; Scurlock, B; Sellers, P; Wang, D; Yelton, J; Zakaria, M; Ceron, C; Gaultney, V; Kramer, L; Lebolo, L M; Linn, S; Markowitz, P; Martinez, G; Mesa, D; Rodriguez, J L; Adams, T; Askew, A; Chen, J; Diamond, B; Gleyzer, S V; Haas, J; Hagopian, S; Hagopian, V; Jenkins, M; Johnson, K F; Prosper, H; Sekmen, S; Veeraraghavan, V; Baarmand, M M; Guragain, S; Hohlmann, M; Kalakhety, H; Mermerkaya, H; Ralich, R; Vodopiyanov, I; Adams, M R; Anghel, I M; Apanasevich, L; Bazterra, V E; Betts, R R; Callner, J; Cavanaugh, R; Dragoiu, C; Garcia-Solis, E J; Gerber, C E; Hofman, D J; Khalatian, S; Lacroix, F; Shabalina, E; Smoron, A; Strom, D; Varelas, N; Akgun, U; Albayrak, E A; Bilki, B; Cankocak, K; Clarida, W; Duru, F; Lae, C K; McCliment, E; Merlo, J-P; Mestvirishvili, A; Moeller, A; Nachtman, J; Newsom, C R; Norbeck, E; Olson, J; Onel, Y; Ozok, F; Sen, S; Wetzel, J; Yetkin, T; Yi, K; Barnett, B A; Blumenfeld, B; Bonato, A; Eskew, C; Fehling, D; Giurgiu, G; Gritsan, A V; Guo, Z J; Hu, G; Maksimovic, P; Rappoccio, S; Swartz, M; Tran, N V; Whitbeck, A; Baringer, P; Bean, A; Benelli, G; Grachov, O; Murray, M; Radicci, V; Sanders, S; Wood, J S; Zhukova, V; Bandurin, D; Bolton, T; Chakaberia, I; Ivanov, A; Kaadze, K; Maravin, Y; Shrestha, S; Svintradze, I; Wan, Z; Gronberg, J; Lange, D; Wright, D; Baden, D; Boutemeur, M; Eno, S C; Ferencek, D; Hadley, N J; Kellogg, R G; Kirn, M; Mignerey, A; Rossato, K; Rumerio, P; Santanastasio, F; Skuja, A; Temple, J; Tonjes, M B; Tonwar, S C; Twedt, E; Alver, B; Bauer, G; Bendavid, J; Busza, W; Butz, E; Cali, I A; Chan, M; D'Enterria, D; Everaerts, P; Gomez Ceballos, G; Goncharov, M; Hahn, K A; Harris, P; Kim, Y; Klute, M; Lee, Y-J; Li, W; Loizides, C; Luckey, P D; Ma, T; Nahn, S; Paus, C; Roland, C; Roland, G; Rudolph, M; Stephans, G S F; Sumorok, K; Sung, K; Wenger, E A; Wyslouch, B; Xie, S; Yilmaz, Y; Yoon, A S; Zanetti, M; Cole, P; Cooper, S I; Cushman, P; Dahmes, B; De Benedetti, A; Dudero, P R; Franzoni, G; Haupt, J; Klapoetke, K; Kubota, Y; Mans, J; Petyt, D; Rekovic, V; Rusack, R; Sasseville, M; Singovsky, A; Cremaldi, L M; Godang, R; Kroeger, R; Perera, L; Rahmat, R; Sanders, D A; Sonnek, P; Summers, D; Bloom, K; Bose, S; Butt, J; Claes, D R; Dominguez, A; Eads, M; Keller, J; Kelly, T; Kravchenko, I; Lazo-Flores, J; Lundstedt, C; Malbouisson, H; Malik, S; Snow, G R; Baur, U; Iashvili, I; Kharchilava, A; Kumar, A; Smith, K; Strang, M; Zennamo, J; Alverson, G; Barberis, E; Baumgartel, D; Boeriu, O; Reucroft, S; Swain, J; Wood, D; Zhang, J; Anastassov, A; Kubik, A; Ofierzynski, R A; Pozdnyakov, A; Schmitt, M; Stoynev, S; Velasco, M; Won, S; Antonelli, L; Berry, D; Hildreth, M; Jessop, C; Karmgard, D J; Kolb, J; Kolberg, T; Lannon, K; Lynch, S; Marinelli, N; Morse, D M; Ruchti, R; Slaunwhite, J; Valls, N; Warchol, J; Wayne, M; Ziegler, J; Bylsma, B; Durkin, L S; Gu, J; Killewald, P; Ling, T Y; Williams, G; Adam, N; Berry, E; Elmer, P; Gerbaudo, D; Halyo, V; Hunt, A; Jones, J; Laird, E; Lopes Pegna, D; Marlow, D; Medvedeva, T; Mooney, M; Olsen, J; Piroué, P; Stickland, D; Tully, C; Werner, J S; Zuranski, A; Acosta, J G; Huang, X T; Lopez, A; Mendez, H; Oliveros, S; Ramirez Vargas, J E; Zatzerklyaniy, A; Alagoz, E; Barnes, V E; Bolla, G; Borrello, L; Bortoletto, D; Everett, A; Garfinkel, A F; Gecse, Z; Gutay, L; Jones, M; Koybasi, O; Laasanen, A T; Leonardo, N; Liu, C; Maroussov, V; Merkel, P; Miller, D H; Neumeister, N; Potamianos, K; Shipsey, I; Silvers, D; Yoo, H D; Zablocki, J; Zheng, Y; Jindal, P; Parashar, N; Cuplov, V; Ecklund, K M; Geurts, F J M; Liu, J H; Morales, J; Padley, B P; Redjimi, R; Roberts, J; Betchart, B; Bodek, A; Chung, Y S; de Barbaro, P; Demina, R; Flacher, H; Garcia-Bellido, A; Gotra, Y; Han, J; Harel, A; Miner, D C; Orbaker, D; Petrillo, G; Vishnevskiy, D; Zielinski, M; Bhatti, A; Demortier, L; Goulianos, K; Hatakeyama, K; Lungu, G; Mesropian, C; Yan, M; Atramentov, O; Gershtein, Y; Gray, R; Halkiadakis, E; Hidas, D; Hits, D; Lath, A; Rose, K; Schnetzer, S; Somalwar, S; Stone, R; Thomas, S; Cerizza, G; Hollingsworth, M; Spanier, S; Yang, Z C; York, A; Asaadi, J; Eusebi, R; Gilmore, J; Gurrola, A; Kamon, T; Khotilovich, V; Montalvo, R; Nguyen, C N; Pivarski, J; Safonov, A; Sengupta, S; Toback, D; Weinberger, M; Akchurin, N; Bardak, C; Damgov, J; Jeong, C; Kovitanggoon, K; Lee, S W; Mane, P; Roh, Y; Sill, A; Volobouev, I; Wigmans, R; Yazgan, E; Appelt, E; Brownson, E; Engh, D; Florez, C; Gabella, W; Johns, W; Kurt, P; Maguire, C; Melo, A; Sheldon, P; Velkovska, J; Arenton, M W; Balazs, M; Buehler, M; Conetti, S; Cox, B; Hirosky, R; Ledovskoy, A; Neu, C; Yohay, R; Gollapinni, S; Gunthoti, K; Harr, R; Karchin, P E; Mattson, M; Milstène, C; Sakharov, A; Anderson, M; Bachtis, M; Bellinger, J N; Carlsmith, D; Dasu, S; Dutta, S; Efron, J; Gray, L; Grogg, K S; Grothe, M; Hall-Wilton, R; Herndon, M; Klabbers, P; Klukas, J; Lanaro, A; Lazaridis, C; Leonard, J; Lomidze, D; Loveless, R; Mohapatra, A; Polese, G; Reeder, D; Savin, A; Smith, W H; Swanson, J; Weinberg, M

2010-07-09

Charged-hadron transverse-momentum and pseudorapidity distributions in proton-proton collisions at square root of s = 7  TeV are measured with the inner tracking system of the CMS detector at the LHC. The charged-hadron yield is obtained by counting the number of reconstructed hits, hit pairs, and fully reconstructed charged-particle tracks. The combination of the three methods gives a charged-particle multiplicity per unit of pseudorapidity dN(ch)/dη|(|η|<0.5) = 5.78 ± 0.01(stat) ± 0.23(syst) for non-single-diffractive events, higher than predicted by commonly used models. The relative increase in charged-particle multiplicity from square root of s = 0.9 to 7 TeV is [66.1 ± 1.0(stat) ± 4.2(syst)]%. The mean transverse momentum is measured to be 0.545 ± 0.005(stat) ± 0.015(syst)  GeV/c. The results are compared with similar measurements at lower energies.

Revealing Hidden Conformational Space of LOV Protein VIVID Through Rigid Residue Scan Simulations

NASA Astrophysics Data System (ADS)

Zhou, Hongyu; Zoltowski, Brian D.; Tao, Peng

2017-04-01

VIVID(VVD) protein is a Light-Oxygen-Voltage(LOV) domain in circadian clock system. Upon blue light activation, a covalent bond is formed between VVD residue Cys108 and its cofactor flavin adenine dinucleotide(FAD), and prompts VVD switching from Dark state to Light state with significant conformational deviation. However, the mechanism of this local environment initiated global protein conformational change remains elusive. We employed a recently developed computational approach, rigid residue scan(RRS), to systematically probe the impact of the internal degrees of freedom in each amino acid residue of VVD on its overall dynamics by applying rigid body constraint on each residue in molecular dynamics simulations. Key residues were identified with distinctive impacts on Dark and Light states, respectively. All the simulations display wide range of distribution on a two-dimensional(2D) plot upon structural root-mean-square deviations(RMSD) from either Dark or Light state. Clustering analysis of the 2D RMSD distribution leads to 15 representative structures with drastically different conformation of N-terminus, which is also a key difference between Dark and Light states of VVD. Further principle component analyses(PCA) of RRS simulations agree with the observation of distinctive impact from individual residues on Dark and Light states.

Engineering survey planning for the alignment of a particle accelerator: part I. Proposition of an assessment method

NASA Astrophysics Data System (ADS)

Junqueira Leão, Rodrigo; Raffaelo Baldo, Crhistian; Collucci da Costa Reis, Maria Luisa; Alves Trabanco, Jorge Luiz

2018-03-01

The performance of particle accelerators depends highly on the relative alignment between their components. The position and orientation of the magnetic lenses that form the trajectory of the charged beam is kept to micrometric tolerances in a range of hundreds of meters of the length of the machines. Therefore, the alignment problem is fundamentally of a dimensional metrology nature. There is no common way of expressing these tolerances in terms of terminology and alignment concept. The alignment needs for a certain machine is normally given in terms of deviations between the position of any magnet in the accelerator and the fitted line that relates the actual position of the magnets’ assembly. Root mean square errors and standard deviations are normally used interchangeably and measurement uncertainty is often neglected. Although some solutions have been employed successfully in several accelerators, there is no off-the-shelf solution to perform the alignment. Also, each alignment campaign makes use of different measuring instruments to achieve the desired results, which makes the alignment process a complex measurement chain. This paper explores these issues by reviewing the tolerances specified for the alignment of particle accelerators, and proposes a metric to assess the quality of the alignment. The metric has the advantage of fully integrating the measurement uncertainty in the process.

Polymer optical fiber strain gauge for human-robot interaction forces assessment on an active knee orthosis

NASA Astrophysics Data System (ADS)

Leal-Junior, Arnaldo G.; Frizera, Anselmo; Marques, Carlos; Sánchez, Manuel R. A.; Botelho, Thomaz R.; Segatto, Marcelo V.; Pontes, Maria José

2018-03-01

This paper presents the development of a polymer optical fiber (POF) strain gauge based on the light coupling principle, which the power attenuation is created by the misalignment between two POFs. The misalignment, in this case, is proportional to the strain on the structure that the fibers are attached. This principle has the advantages of low cost, ease of implementation, temperature insensitiveness, electromagnetic fields immunity and simplicity on the sensor interrogation and signal processing. Such advantages make the proposed solution an interesting alternative to the electronic strain gauges. For this reason, an analytical model for the POF strain gauge is proposed and validated. Furthermore, the proposed POF sensor is applied on an active orthosis for knee rehabilitation exercises through flexion/extension cycles. The controller of the orthosis provides 10 different levels of robotic assistance on the flexion/extension movement. The POF strain gauge is tested at each one of these levels. Results show good correlation between the optical and electronic strain gauges with root mean squared deviation (RMSD) of 1.87 Nm when all cycles are analyzed, which represents a deviation of less than 8%. For the application, the proposed sensor presented higher stability than the electronic one, which can provide advantages on the rehabilitation exercises and on the inner controller of the device.

Inverse Monte Carlo in a multilayered tissue model: merging diffuse reflectance spectroscopy and laser Doppler flowmetry.

PubMed

Fredriksson, Ingemar; Burdakov, Oleg; Larsson, Marcus; Strömberg, Tomas

2013-12-01

The tissue fraction of red blood cells (RBCs) and their oxygenation and speed-resolved perfusion are estimated in absolute units by combining diffuse reflectance spectroscopy (DRS) and laser Doppler flowmetry (LDF). The DRS spectra (450 to 850 nm) are assessed at two source-detector separations (0.4 and 1.2 mm), allowing for a relative calibration routine, whereas LDF spectra are assessed at 1.2 mm in the same fiber-optic probe. Data are analyzed using nonlinear optimization in an inverse Monte Carlo technique by applying an adaptive multilayered tissue model based on geometrical, scattering, and absorbing properties, as well as RBC flow-speed information. Simulations of 250 tissue-like models including up to 2000 individual blood vessels were used to evaluate the method. The absolute root mean square (RMS) deviation between estimated and true oxygenation was 4.1 percentage units, whereas the relative RMS deviations for the RBC tissue fraction and perfusion were 19% and 23%, respectively. Examples of in vivo measurements on forearm and foot during common provocations are presented. The method offers several advantages such as simultaneous quantification of RBC tissue fraction and oxygenation and perfusion from the same, predictable, sampling volume. The perfusion estimate is speed resolved, absolute (% RBC×mm/s), and more accurate due to the combination with DRS.

Inverse Monte Carlo in a multilayered tissue model: merging diffuse reflectance spectroscopy and laser Doppler flowmetry

NASA Astrophysics Data System (ADS)

Fredriksson, Ingemar; Burdakov, Oleg; Larsson, Marcus; Strömberg, Tomas

2013-12-01

The tissue fraction of red blood cells (RBCs) and their oxygenation and speed-resolved perfusion are estimated in absolute units by combining diffuse reflectance spectroscopy (DRS) and laser Doppler flowmetry (LDF). The DRS spectra (450 to 850 nm) are assessed at two source-detector separations (0.4 and 1.2 mm), allowing for a relative calibration routine, whereas LDF spectra are assessed at 1.2 mm in the same fiber-optic probe. Data are analyzed using nonlinear optimization in an inverse Monte Carlo technique by applying an adaptive multilayered tissue model based on geometrical, scattering, and absorbing properties, as well as RBC flow-speed information. Simulations of 250 tissue-like models including up to 2000 individual blood vessels were used to evaluate the method. The absolute root mean square (RMS) deviation between estimated and true oxygenation was 4.1 percentage units, whereas the relative RMS deviations for the RBC tissue fraction and perfusion were 19% and 23%, respectively. Examples of in vivo measurements on forearm and foot during common provocations are presented. The method offers several advantages such as simultaneous quantification of RBC tissue fraction and oxygenation and perfusion from the same, predictable, sampling volume. The perfusion estimate is speed resolved, absolute (% RBC×mm/s), and more accurate due to the combination with DRS.

Force direction patterns promote whole body stability even in hip-flexed walking, but not upper body stability in human upright walking

NASA Astrophysics Data System (ADS)

Müller, Roy; Rode, Christian; Aminiaghdam, Soran; Vielemeyer, Johanna; Blickhan, Reinhard

2017-11-01

Directing the ground reaction forces to a focal point above the centre of mass of the whole body promotes whole body stability in human and animal gaits similar to a physical pendulum. Here we show that this is the case in human hip-flexed walking as well. For all upper body orientations (upright, 25°, 50°, maximum), the focal point was well above the centre of mass of the whole body, suggesting its general relevance for walking. Deviations of the forces' lines of action from the focal point increased with upper body inclination from 25 to 43 mm root mean square deviation (RMSD). With respect to the upper body in upright gait, the resulting force also passed near a focal point (17 mm RMSD between the net forces' lines of action and focal point), but this point was 18 cm below its centre of mass. While this behaviour mimics an unstable inverted pendulum, it leads to resulting torques of alternating sign in accordance with periodic upper body motion and probably provides for low metabolic cost of upright gait by keeping hip torques small. Stabilization of the upper body is a consequence of other mechanisms, e.g. hip reflexes or muscle preflexes.

Revealing Hidden Conformational Space of LOV Protein VIVID Through Rigid Residue Scan Simulations

PubMed Central

Zhou, Hongyu; Zoltowski, Brian D.; Tao, Peng

2017-01-01

VIVID(VVD) protein is a Light-Oxygen-Voltage(LOV) domain in circadian clock system. Upon blue light activation, a covalent bond is formed between VVD residue Cys108 and its cofactor flavin adenine dinucleotide(FAD), and prompts VVD switching from Dark state to Light state with significant conformational deviation. However, the mechanism of this local environment initiated global protein conformational change remains elusive. We employed a recently developed computational approach, rigid residue scan(RRS), to systematically probe the impact of the internal degrees of freedom in each amino acid residue of VVD on its overall dynamics by applying rigid body constraint on each residue in molecular dynamics simulations. Key residues were identified with distinctive impacts on Dark and Light states, respectively. All the simulations display wide range of distribution on a two-dimensional(2D) plot upon structural root-mean-square deviations(RMSD) from either Dark or Light state. Clustering analysis of the 2D RMSD distribution leads to 15 representative structures with drastically different conformation of N-terminus, which is also a key difference between Dark and Light states of VVD. Further principle component analyses(PCA) of RRS simulations agree with the observation of distinctive impact from individual residues on Dark and Light states. PMID:28425502

Compatible Models of Carbon Content of Individual Trees on a Cunninghamia lanceolata Plantation in Fujian Province, China

PubMed Central

Zhuo, Lin; Tao, Hong; Wei, Hong; Chengzhen, Wu

2016-01-01

We tried to establish compatible carbon content models of individual trees for a Chinese fir (Cunninghamia lanceolata (Lamb.) Hook.) plantation from Fujian province in southeast China. In general, compatibility requires that the sum of components equal the whole tree, meaning that the sum of percentages calculated from component equations should equal 100%. Thus, we used multiple approaches to simulate carbon content in boles, branches, foliage leaves, roots and the whole individual trees. The approaches included (i) single optimal fitting (SOF), (ii) nonlinear adjustment in proportion (NAP) and (iii) nonlinear seemingly unrelated regression (NSUR). These approaches were used in combination with variables relating diameter at breast height (D) and tree height (H), such as D, D2H, DH and D&H (where D&H means two separate variables in bivariate model). Power, exponential and polynomial functions were tested as well as a new general function model was proposed by this study. Weighted least squares regression models were employed to eliminate heteroscedasticity. Model performances were evaluated by using mean residuals, residual variance, mean square error and the determination coefficient. The results indicated that models with two dimensional variables (DH, D2H and D&H) were always superior to those with a single variable (D). The D&H variable combination was found to be the most useful predictor. Of all the approaches, SOF could establish a single optimal model separately, but there were deviations in estimating results due to existing incompatibilities, while NAP and NSUR could ensure predictions compatibility. Simultaneously, we found that the new general model had better accuracy than others. In conclusion, we recommend that the new general model be used to estimate carbon content for Chinese fir and considered for other vegetation types as well. PMID:26982054

Delayed ripple counter simplifies square-root computation

NASA Technical Reports Server (NTRS)

Cliff, R.

1965-01-01

Ripple subtract technique simplifies the logic circuitry required in a binary computing device to derive the square root of a number. Successively higher numbers are subtracted from a register containing the number out of which the square root is to be extracted. The last number subtracted will be the closest integer to the square root of the number.

Discrete square root filtering - A survey of current techniques.

NASA Technical Reports Server (NTRS)

Kaminskii, P. G.; Bryson, A. E., Jr.; Schmidt, S. F.

1971-01-01

Current techniques in square root filtering are surveyed and related by applying a duality association. Four efficient square root implementations are suggested, and compared with three common conventional implementations in terms of computational complexity and precision. It is shown that the square root computational burden should not exceed the conventional by more than 50% in most practical problems. An examination of numerical conditioning predicts that the square root approach can yield twice the effective precision of the conventional filter in ill-conditioned problems. This prediction is verified in two examples.

Consensus seeking in a network of discrete-time linear agents with communication noises

NASA Astrophysics Data System (ADS)

Wang, Yunpeng; Cheng, Long; Hou, Zeng-Guang; Tan, Min; Zhou, Chao; Wang, Ming

2015-07-01

This paper studies the mean square consensus of discrete-time linear time-invariant multi-agent systems with communication noises. A distributed consensus protocol, which is composed of the agent's own state feedback and the relative states between the agent and its neighbours, is proposed. A time-varying consensus gain a[k] is applied to attenuate the effect of noises which inherits in the inaccurate measurement of relative states with neighbours. A polynomial, namely 'parameter polynomial', is constructed. And its coefficients are the parameters in the feedback gain vector of the proposed protocol. It turns out that the parameter polynomial plays an important role in guaranteeing the consensus of linear multi-agent systems. By the proposed protocol, necessary and sufficient conditions for mean square consensus are presented under different topology conditions: (1) if the communication topology graph has a spanning tree and every node in the graph has at least one parent node, then the mean square consensus can be achieved if and only if ∑∞k = 0a[k] = ∞, ∑∞k = 0a2[k] < ∞ and all roots of the parameter polynomial are in the unit circle; (2) if the communication topology graph has a spanning tree and there exits one node without any parent node (the leader-follower case), then the mean square consensus can be achieved if and only if ∑∞k = 0a[k] = ∞, limk → ∞a[k] = 0 and all roots of the parameter polynomial are in the unit circle; (3) if the communication topology graph does not have a spanning tree, then the mean square consensus can never be achieved. Finally, one simulation example on the multiple aircrafts system is provided to validate the theoretical analysis.

Simulation Study Using a New Type of Sample Variance

NASA Technical Reports Server (NTRS)

Howe, D. A.; Lainson, K. J.

1996-01-01

We evaluate with simulated data a new type of sample variance for the characterization of frequency stability. The new statistic (referred to as TOTALVAR and its square root TOTALDEV) is a better predictor of long-term frequency variations than the present sample Allan deviation. The statistical model uses the assumption that a time series of phase or frequency differences is wrapped (periodic) with overall frequency difference removed. We find that the variability at long averaging times is reduced considerably for the five models of power-law noise commonly encountered with frequency standards and oscillators.

Validation of the Family Inpatient Communication Survey.

PubMed

Torke, Alexia M; Monahan, Patrick; Callahan, Christopher M; Helft, Paul R; Sachs, Greg A; Wocial, Lucia D; Slaven, James E; Montz, Kianna; Inger, Lev; Burke, Emily S

2017-01-01

Although many family members who make surrogate decisions report problems with communication, there is no validated instrument to accurately measure surrogate/clinician communication for older adults in the acute hospital setting. The objective of this study was to validate a survey of surrogate-rated communication quality in the hospital that would be useful to clinicians, researchers, and health systems. After expert review and cognitive interviewing (n = 10 surrogates), we enrolled 350 surrogates (250 development sample and 100 validation sample) of hospitalized adults aged 65 years and older from three hospitals in one metropolitan area. The communication survey and a measure of decision quality were administered within hospital days 3 and 10. Mental health and satisfaction measures were administered six to eight weeks later. Factor analysis showed support for both one-factor (Total Communication) and two-factor models (Information and Emotional Support). Item reduction led to a final 30-item scale. For the validation sample, internal reliability (Cronbach's alpha) was 0.96 (total), 0.94 (Information), and 0.90 (Emotional Support). Confirmatory factor analysis fit statistics were adequate (one-factor model, comparative fit index = 0.981, root mean square error of approximation = 0.62, weighted root mean square residual = 1.011; two-factor model comparative fit index = 0.984, root mean square error of approximation = 0.055, weighted root mean square residual = 0.930). Total score and subscales showed significant associations with the Decision Conflict Scale (Pearson correlation -0.43, P < 0.001 for total score). Emotional Support was associated with improved mental health outcomes at six to eight weeks, such as anxiety (-0.19 P < 0.001), and Information was associated with satisfaction with the hospital stay (0.49, P < 0.001). The survey shows high reliability and validity in measuring communication experiences for hospital surrogates. The scale has promise for measurement of communication quality and is predictive of important outcomes, such as surrogate satisfaction and well-being. Copyright © 2016 American Academy of Hospice and Palliative Medicine. Published by Elsevier Inc. All rights reserved.

Radiological evaluation of the morphological changes of root canals shaped with ProTaper for hand use and the ProTaper and RaCe rotary instruments.

PubMed

Aguiar, Carlos M; Câmara, Andréa C

2008-12-01

This study evaluated, by means of the radiography examination, the occurrence of deviations in the apical third of root canals shaped with hand and rotary instruments. Sixty mandibular human molars were divided into three groups. The root canals in group 1 were instrumented with ProTaper (Dentsply/Maillefer, Ballaigues, Switzerland) for hand use, group 2 with ProTaper and group 3 with RaCe. The images obtained by double superimposition of the pre- and postoperative radiographs were evaluated by two endodontists with the aid of a magnifier-viewer and a fivefold magnifier. Statistical analysis was performed using the Fisher-Freeman-Halton. The instrumentation using the ProTaper for hand use showed 25% of the canals with a deviation in the apical third, as did the ProTaper, while the corresponding figure for the RaCe (FKG Dentaire, La-Chaux-de-Fonds, Switzerland) was 20%, but these results were not statistically significant. There was no correlation between the occurrence of deviations in the apical third and the systems used.

The influence of a prediction display on the quasi-linear describing function and remnant measured with an adaptive analog-pilot in a closed loop

NASA Technical Reports Server (NTRS)

Dey, D.

1972-01-01

The effect of a prediction display on the human transfer characteristics is explained with the aid of a quasi-linear model. The prediction display causes an increase of the gain factor and the lead factor, a diminishing of the lag factor and a decrease of the remnant. Altogether, these factors yield a smaller mean square value of the control deviation and a simultaneous decrease of the mean square value of the stick signal.

Determination of a quantitative parameter to evaluate swimming technique based on the maximal tethered swimming test.

PubMed

Soncin, Rafael; Mezêncio, Bruno; Ferreira, Jacielle Carolina; Rodrigues, Sara Andrade; Huebner, Rudolf; Serrão, Julio Cerca; Szmuchrowski, Leszek

2017-06-01

The aim of this study was to propose a new force parameter, associated with swimmers' technique and performance. Twelve swimmers performed five repetitions of 25 m sprint crawl and a tethered swimming test with maximal effort. The parameters calculated were: the mean swimming velocity for crawl sprint, the mean propulsive force of the tethered swimming test as well as an oscillation parameter calculated from force fluctuation. The oscillation parameter evaluates the force variation around the mean force during the tethered test as a measure of swimming technique. Two parameters showed significant correlations with swimming velocity: the mean force during the tethered swimming (r = 0.85) and the product of the mean force square root and the oscillation (r = 0.86). However, the intercept coefficient was significantly different from zero only for the mean force, suggesting that although the correlation coefficient of the parameters was similar, part of the mean velocity magnitude that was not associated with the mean force was associated with the product of the mean force square root and the oscillation. Thus, force fluctuation during tethered swimming can be used as a quantitative index of swimmers' technique.

Drying kinetics and mathematical modeling of hot air drying of coconut coir pith.

PubMed

Fernando, J A K M; Amarasinghe, A D U S

2016-01-01

Drying kinetics of coir pith was studied and the properties of compressed coir pith discs were analyzed. Coir pith particles were oven dried in the range of temperatures from 100 to 240 °C and the rehydration ability of compressed coir pith was evaluated by finding the volume expansion. The optimum drying temperature was found to be 140 °C. Hot air drying was carried out to examine the drying kinetics by allowing the coir pith particles to fluidize and circulate inside the drying chamber. Particle motion within the drying chamber closely resembled the particle motion in a flash dryer. The effective moisture diffusivity was found to increase from 1.18 × 10(-8) to 1.37 × 10(-8) m(2)/s with the increase of air velocity from 1.4 to 2.5 m/s respectively. Correlation analysis and residual plots were used to determine the adequacy of existing mathematical models for describing the drying behavior of coir pith. The empirical models, Wang and Singh model and Linear model, were found to be adequate for accurate prediction of drying behavior of coir pith. A new model was proposed by modifying the Wang and Singh model and considering the effect of air velocity. It gave the best correlation between observed and predicted moisture ratio with high value of coefficient of determination (R(2)) and lower values of root mean square error, reduced Chi square (χ(2)) and mean relative deviation (E%).

Mathematics--A Search for Harmony.

ERIC Educational Resources Information Center

Arnold, Stephen

1991-01-01

The harmonic mean, neglected in favor of arithmetic and geometric means in modern mathematics, is defined and its historical relationship to music as presented by Pythagoras is described. Two geometric constructions present a picture of harmony, and an application in calculating the square root of a number is given. (MDH)

Detection of small orientation changes and the precision of visual working memory.

PubMed

Salmela, Viljami R; Saarinen, Jussi

2013-01-14

We investigated the precision of orientation representations with two tasks, change detection and recall. Previously change detection has been measured only with relatively large orientation changes compared to psychophysical thresholds. In the first experiment, we measured the observers' ability (d') to detect small changes in orientation (5-30°) with 1-4 Gabor items. With one item even a 10° change was well detected (average d'=2.5). As the amount of change increased to 30°, the d' increased to 5.2. When the number of items was increased, the d's gradually decreased. In the second experiment, we used a recall task and the observers adjusted the orientation of a probe Gabor to match the orientation of a Gabor held in the memory. The standard deviation (s.d.) of errors was calculated from the Gaussian distribution fitted to the data. As the number of items increased from 1 to 6, the s.d. increased from 8.6° to 19.6°. Even with six items, the observers did not make any random adjustments. The results show a square root relation between the d'/s.d. and the number of items. The d' in change detection is directly proportional to the square root of (1/n) and the orientation change. The increase of the s.d. in recall task is inversely proportional to square root of (1/n). The results suggest that limited resources and precision of representations, without additional assumptions, determine the memory performance. Copyright © 2012 Elsevier Ltd. All rights reserved.

How random is a random vector?

NASA Astrophysics Data System (ADS)

Eliazar, Iddo

2015-12-01

Over 80 years ago Samuel Wilks proposed that the "generalized variance" of a random vector is the determinant of its covariance matrix. To date, the notion and use of the generalized variance is confined only to very specific niches in statistics. In this paper we establish that the "Wilks standard deviation" -the square root of the generalized variance-is indeed the standard deviation of a random vector. We further establish that the "uncorrelation index" -a derivative of the Wilks standard deviation-is a measure of the overall correlation between the components of a random vector. Both the Wilks standard deviation and the uncorrelation index are, respectively, special cases of two general notions that we introduce: "randomness measures" and "independence indices" of random vectors. In turn, these general notions give rise to "randomness diagrams"-tangible planar visualizations that answer the question: How random is a random vector? The notion of "independence indices" yields a novel measure of correlation for Lévy laws. In general, the concepts and results presented in this paper are applicable to any field of science and engineering with random-vectors empirical data.

[Establishment of the Mathematical Model for PMI Estimation Using FTIR Spectroscopy and Data Mining Method].

PubMed

Wang, L; Qin, X C; Lin, H C; Deng, K F; Luo, Y W; Sun, Q R; Du, Q X; Wang, Z Y; Tuo, Y; Sun, J H

2018-02-01

To analyse the relationship between Fourier transform infrared （FTIR） spectrum of rat's spleen tissue and postmortem interval （PMI） for PMI estimation using FTIR spectroscopy combined with data mining method. Rats were sacrificed by cervical dislocation, and the cadavers were placed at 20 ℃. The FTIR spectrum data of rats' spleen tissues were taken and measured at different time points. After pretreatment, the data was analysed by data mining method. The absorption peak intensity of rat's spleen tissue spectrum changed with the PMI, while the absorption peak position was unchanged. The results of principal component analysis （PCA） showed that the cumulative contribution rate of the first three principal components was 96%. There was an obvious clustering tendency for the spectrum sample at each time point. The methods of partial least squares discriminant analysis （PLS-DA） and support vector machine classification （SVMC） effectively divided the spectrum samples with different PMI into four categories （0-24 h, 48-72 h, 96-120 h and 144-168 h）. The determination coefficient （ R ²） of the PMI estimation model established by PLS regression analysis was 0.96, and the root mean square error of calibration （RMSEC） and root mean square error of cross validation （RMSECV） were 9.90 h and 11.39 h respectively. In prediction set, the R ² was 0.97, and the root mean square error of prediction （RMSEP） was 10.49 h. The FTIR spectrum of the rat's spleen tissue can be effectively analyzed qualitatively and quantitatively by the combination of FTIR spectroscopy and data mining method, and the classification and PLS regression models can be established for PMI estimation. Copyright© by the Editorial Department of Journal of Forensic Medicine.

Heart rate variability of chronic posttraumatic stress disorder in the Korean veterans.

PubMed

Park, Joo Eon; Lee, Ji Yeon; Kang, Suk-Hoon; Choi, Jin Hee; Kim, Tae Yong; So, Hyung Seok; Yoon, In-Young

2017-09-01

Patients with post-traumatic stress disorder (PTSD) have lower heart rate variability (HRV) than the general population, but findings in this area have been inconsistent. This study was conducted to investigate the characteristics of HRV in patients with PTSD and to evaluate associations between PTSD symptoms and HRV indices. Sixty-eight patients with PTSD and 73 controls without PTSD were evaluated. HRV was measured in all subjects after they completed self-reported questionnaires. Patients with PTSD had significantly more depressed moods, anxiety, and poorer sleep quality than individuals in the non-PTSD group. Standard deviations of NN intervals (SDNN), the square root of the mean squared differences of successive NN intervals (RMSSD), and log high-frequency (LNHF) were significantly lower in the PTSD group than in the non-PTSD group. Comparisons of HRV indices among four sub-groups according to presence/absence of PTSD and experiences of combat-related or other trauma indicated that individuals in the PTSD group who had experienced combat-related trauma had the lowest HRV indices. These indices included SDNN, RMSSD, and LNHF. Further, SDNN, RMSSD, and HF power were significantly associated with symptoms of hyperarousal. HRV measures might be useful physiological parameters in assessing and monitoring sympathovagal function in patients with PTSD. Copyright © 2017 Elsevier Ireland Ltd. All rights reserved.

Fast quantifying collision strength index of ethylene-vinyl acetate copolymer coverings on the fields based on near infrared hyperspectral imaging techniques

PubMed Central

Chen, Y. M.; Lin, P.; He, Y.; He, J. Q.; Zhang, J.; Li, X. L.

2016-01-01

A novel strategy based on the near infrared hyperspectral imaging techniques and chemometrics were explored for fast quantifying the collision strength index of ethylene-vinyl acetate copolymer (EVAC) coverings on the fields. The reflectance spectral data of EVAC coverings was obtained by using the near infrared hyperspectral meter. The collision analysis equipment was employed to measure the collision intensity of EVAC materials. The preprocessing algorithms were firstly performed before the calibration. The algorithms of random frog and successive projection (SP) were applied to extracting the fingerprint wavebands. A correlation model between the significant spectral curves which reflected the cross-linking attributions of the inner organic molecules and the degree of collision strength was set up by taking advantage of the support vector machine regression (SVMR) approach. The SP-SVMR model attained the residual predictive deviation of 3.074, the square of percentage of correlation coefficient of 93.48% and 93.05% and the root mean square error of 1.963 and 2.091 for the calibration and validation sets, respectively, which exhibited the best forecast performance. The results indicated that the approaches of integrating the near infrared hyperspectral imaging techniques with the chemometrics could be utilized to rapidly determine the degree of collision strength of EVAC. PMID:26875544

Modelling local GPS/levelling geoid undulations using artificial neural networks

NASA Astrophysics Data System (ADS)

Kavzoglu, T.; Saka, M. H.

2005-04-01

The use of GPS for establishing height control in an area where levelling data are available can involve the so-called GPS/levelling technique. Modelling of the GPS/levelling geoid undulations has usually been carried out using polynomial surface fitting, least-squares collocation (LSC) and finite-element methods. Artificial neural networks (ANNs) have recently been used for many investigations, and proven to be effective in solving complex problems represented by noisy and missing data. In this study, a feed-forward ANN structure, learning the characteristics of the training data through the back-propagation algorithm, is employed to model the local GPS/levelling geoid surface. The GPS/levelling geoid undulations for Istanbul, Turkey, were estimated from GPS and precise levelling measurements obtained during a field study in the period 1998-99. The results are compared to those produced by two well-known conventional methods, namely polynomial fitting and LSC, in terms of root mean square error (RMSE) that ranged from 3.97 to 5.73 cm. The results show that ANNs can produce results that are comparable to polynomial fitting and LSC. The main advantage of the ANN-based surfaces seems to be the low deviations from the GPS/levelling data surface, which is particularly important for distorted levelling networks.

In-line monitoring of extraction process of scutellarein from Erigeron breviscapus (vant.) Hand-Mazz based on qualitative and quantitative uses of near-infrared spectroscopy.

PubMed

Wu, Yongjiang; Jin, Ye; Ding, Haiying; Luan, Lianjun; Chen, Yong; Liu, Xuesong

2011-09-01

The application of near-infrared (NIR) spectroscopy for in-line monitoring of extraction process of scutellarein from Erigeron breviscapus (vant.) Hand-Mazz was investigated. For NIR measurements, two fiber optic probes designed to transmit NIR radiation through a 2 mm pathlength flow cell were utilized to collect spectra in real-time. High performance liquid chromatography (HPLC) was used as a reference method to determine scutellarein in extract solution. Partial least squares regression (PLSR) calibration model of Savitzky-Golay smoothing NIR spectra in the 5450-10,000 cm(-1) region gave satisfactory predictive results for scutellarein. The results showed that the correlation coefficients of calibration and cross validation were 0.9967 and 0.9811, respectively, and the root mean square error of calibration and cross validation were 0.044 and 0.105, respectively. Furthermore, both the moving block standard deviation (MBSD) method and conformity test were used to identify the end point of extraction process, providing real-time data and instant feedback about the extraction course. The results obtained in this study indicated that the NIR spectroscopy technique provides an efficient and environmentally friendly approach for fast determination of scutellarein and end point control of extraction process. Copyright © 2011 Elsevier B.V. All rights reserved.

Multivariate models for prediction of rheological characteristics of filamentous fermentation broth from the size distribution.

PubMed

Petersen, Nanna; Stocks, Stuart; Gernaey, Krist V

2008-05-01

The main purpose of this article is to demonstrate that principal component analysis (PCA) and partial least squares regression (PLSR) can be used to extract information from particle size distribution data and predict rheological properties. Samples from commercially relevant Aspergillus oryzae fermentations conducted in 550 L pilot scale tanks were characterized with respect to particle size distribution, biomass concentration, and rheological properties. The rheological properties were described using the Herschel-Bulkley model. Estimation of all three parameters in the Herschel-Bulkley model (yield stress (tau(y)), consistency index (K), and flow behavior index (n)) resulted in a large standard deviation of the parameter estimates. The flow behavior index was not found to be correlated with any of the other measured variables and previous studies have suggested a constant value of the flow behavior index in filamentous fermentations. It was therefore chosen to fix this parameter to the average value thereby decreasing the standard deviation of the estimates of the remaining rheological parameters significantly. Using a PLSR model, a reasonable prediction of apparent viscosity (micro(app)), yield stress (tau(y)), and consistency index (K), could be made from the size distributions, biomass concentration, and process information. This provides a predictive method with a high predictive power for the rheology of fermentation broth, and with the advantages over previous models that tau(y) and K can be predicted as well as micro(app). Validation on an independent test set yielded a root mean square error of 1.21 Pa for tau(y), 0.209 Pa s(n) for K, and 0.0288 Pa s for micro(app), corresponding to R(2) = 0.95, R(2) = 0.94, and R(2) = 0.95 respectively. Copyright 2007 Wiley Periodicals, Inc.

Electrocardiographic signal-averaging during atrial pacing and effect of cycle length on the terminal QRS in patients with and without inducible ventricular tachycardia.

PubMed

Kremers, M S; Black, W H; Lange, R; Wells, P J; Solo, M

1990-11-01

Electrocardiographic signal-averaging during sinus rhythm (61 to 99 beats/min) and atrial pacing (100 to 171 beats/min) were performed to determine the effect of heart rate on late potentials in 15 patients without (group 1) and 7 patients with (group 2) inducible sustained ventricular tachycardia (VT). In sinus rhythm (79 +/- 12 vs 77 +/- 12 beats/min, difference not significant), the duration of the low-amplitude signal less than 40 microV was longer in group 2 than group 1 (43 +/- 21 vs 26 +/- 8 ms, p = 0.034) and more patients had late potentials (57 vs 7%, p = 0.021), but QRS duration (121 +/- 32 vs 98 +/- 19 ms) and terminal voltage (33 +/- 33 vs 50 +/- 26 ms) were not significantly different. With atrial pacing in group 1 (128 +/- 16 beats/min), 3 patients developed a simultaneous decrease in terminal voltage and an increase in terminal QRS duration consistent with a late potential, but mean total and terminal durations were unchanged. Terminal voltage increased (50 +/- 26 to 59 +/- 40) but not significantly. With atrial pacing in group 2 (119 +/- 12 beats/min) all patients either had a late potential or developed a simultaneous decrease in terminal voltage and an increase in terminal QRS duration (p = 0.001 vs group 1). Root mean square (p = 0.001 vs group 1). Root mean square voltage decreased (33 +/- 23 to 22 +/- 23) and became significantly different from group 1 (p = 0.017). Mean QRS duration, root mean square terminal voltage and low-amplitude terminal QRS duration, however, were unchanged.(ABSTRACT TRUNCATED AT 250 WORDS)

Evaluation of data transformations used with the square root and schoolfield models for predicting bacterial growth rate.

PubMed Central

Alber, S A; Schaffner, D W

1992-01-01

A comparison was made between mathematical variations of the square root and Schoolfield models for predicting growth rate as a function of temperature. The statistical consequences of square root and natural logarithm transformations of growth rate use in several variations of the Schoolfield and square root models were examined. Growth rate variances of Yersinia enterocolitica in brain heart infusion broth increased as a function of temperature. The ability of the two data transformations to correct for the heterogeneity of variance was evaluated. A natural logarithm transformation of growth rate was more effective than a square root transformation at correcting for the heterogeneity of variance. The square root model was more accurate than the Schoolfield model when both models used natural logarithm transformation. PMID:1444367

Protein stability and dynamics influenced by ligands in extremophilic complexes - a molecular dynamics investigation.

PubMed

Khan, Sara; Farooq, Umar; Kurnikova, Maria

2017-08-22

In this study, we explore the structural and dynamic adaptations of the Tryptophan synthase α-subunit in a ligand bound state in psychrophilic, mesophilic and hyperthermophilic organisms at different temperatures by MD simulations. We quantify the global and local fluctuations in the 40 ns time scale by analyzing the root mean square deviation/fluctuations. The distinct behavior of the active site and loop 6 is observed with the elevation of temperature. Protein stability relies more on electrostatic interactions, and these interactions might be responsible for the stability of varying temperature evolved proteins. The paper also focuses on the effect of temperature on protein dynamics and stability governed by the distinct behavior of the ligand associated with its retention, binding and dissociation over the course of time. The integration of principle component analysis and a free energy landscape was useful in identifying the conformational space accessible to ligand bound homologues and how the presence of the ligand alters the conformational and dynamic properties of the protein.

Replica exchange molecular dynamics simulation of structure variation from α/4β-fold to 3α-fold protein.

PubMed

Lazim, Raudah; Mei, Ye; Zhang, Dawei

2012-03-01

Replica exchange molecular dynamics (REMD) simulation provides an efficient conformational sampling tool for the study of protein folding. In this study, we explore the mechanism directing the structure variation from α/4β-fold protein to 3α-fold protein after mutation by conducting REMD simulation on 42 replicas with temperatures ranging from 270 K to 710 K. The simulation began from a protein possessing the primary structure of GA88 but the tertiary structure of GB88, two G proteins with "high sequence identity." Albeit the large Cα-root mean square deviation (RMSD) of the folded protein (4.34 Å at 270 K and 4.75 Å at 304 K), a variation in tertiary structure was observed. Together with the analysis of secondary structure assignment, cluster analysis and principal component, it provides insights to the folding and unfolding pathway of 3α-fold protein and α/4β-fold protein respectively paving the way toward the understanding of the ongoings during conformational variation.

MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories.

PubMed

McGibbon, Robert T; Beauchamp, Kyle A; Harrigan, Matthew P; Klein, Christoph; Swails, Jason M; Hernández, Carlos X; Schwantes, Christian R; Wang, Lee-Ping; Lane, Thomas J; Pande, Vijay S

2015-10-20

As molecular dynamics (MD) simulations continue to evolve into powerful computational tools for studying complex biomolecular systems, the necessity of flexible and easy-to-use software tools for the analysis of these simulations is growing. We have developed MDTraj, a modern, lightweight, and fast software package for analyzing MD simulations. MDTraj reads and writes trajectory data in a wide variety of commonly used formats. It provides a large number of trajectory analysis capabilities including minimal root-mean-square-deviation calculations, secondary structure assignment, and the extraction of common order parameters. The package has a strong focus on interoperability with the wider scientific Python ecosystem, bridging the gap between MD data and the rapidly growing collection of industry-standard statistical analysis and visualization tools in Python. MDTraj is a powerful and user-friendly software package that simplifies the analysis of MD data and connects these datasets with the modern interactive data science software ecosystem in Python. Copyright © 2015 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Vanishing Point Extraction and Refinement for Robust Camera Calibration

PubMed Central

Tsai, Fuan

2017-01-01

This paper describes a flexible camera calibration method using refined vanishing points without prior information. Vanishing points are estimated from human-made features like parallel lines and repeated patterns. With the vanishing points extracted from the three mutually orthogonal directions, the interior and exterior orientation parameters can be further calculated using collinearity condition equations. A vanishing point refinement process is proposed to reduce the uncertainty caused by vanishing point localization errors. The fine-tuning algorithm is based on the divergence of grouped feature points projected onto the reference plane, minimizing the standard deviation of each of the grouped collinear points with an O(1) computational complexity. This paper also presents an automated vanishing point estimation approach based on the cascade Hough transform. The experiment results indicate that the vanishing point refinement process can significantly improve camera calibration parameters and the root mean square error (RMSE) of the constructed 3D model can be reduced by about 30%. PMID:29280966

Enhancement of the Wear Particle Monitoring Capability of Oil Debris Sensors Using a Maximal Overlap Discrete Wavelet Transform with Optimal Decomposition Depth

PubMed Central

Li, Chuan; Peng, Juan; Liang, Ming

2014-01-01

Oil debris sensors are effective tools to monitor wear particles in lubricants. For in situ applications, surrounding noise and vibration interferences often distort the oil debris signature of the sensor. Hence extracting oil debris signatures from sensor signals is a challenging task for wear particle monitoring. In this paper we employ the maximal overlap discrete wavelet transform (MODWT) with optimal decomposition depth to enhance the wear particle monitoring capability. The sensor signal is decomposed by the MODWT into different depths for detecting the wear particle existence. To extract the authentic particle signature with minimal distortion, the root mean square deviation of kurtosis value of the segmented signal residue is adopted as a criterion to obtain the optimal decomposition depth for the MODWT. The proposed approach is evaluated using both simulated and experimental wear particles. The results show that the present method can improve the oil debris monitoring capability without structural upgrade requirements. PMID:24686730

pyRMSD: a Python package for efficient pairwise RMSD matrix calculation and handling.

PubMed

Gil, Víctor A; Guallar, Víctor

2013-09-15

We introduce pyRMSD, an open source standalone Python package that aims at offering an integrative and efficient way of performing Root Mean Square Deviation (RMSD)-related calculations of large sets of structures. It is specially tuned to do fast collective RMSD calculations, as pairwise RMSD matrices, implementing up to three well-known superposition algorithms. pyRMSD provides its own symmetric distance matrix class that, besides the fact that it can be used as a regular matrix, helps to save memory and increases memory access speed. This last feature can dramatically improve the overall performance of any Python algorithm using it. In addition, its extensibility, testing suites and documentation make it a good choice to those in need of a workbench for developing or testing new algorithms. The source code (under MIT license), installer, test suites and benchmarks can be found at https://pele.bsc.es/ under the tools section. victor.guallar@bsc.es Supplementary data are available at Bioinformatics online.

Influence of the g-force on the circumnutations of sunflower hypocotyls

NASA Technical Reports Server (NTRS)

Zachariassen, E.; Johnsson, A.; Brown, A. H.; Chapman, D. K.; Johnson-Glebe, C.

1987-01-01

Circumnutations of hypocotyls of sunflower (Helianthus annuus L. cv. Californicus) were studied under 1 g and 3 g conditions. Root mean square values of the hypocotyl deviation from the plumbline and period of the movements were determined from calculations of the autocorrelation functions of the movements. The amplitude and the period of the circumnutations increased under 3 g as compared to 1 g. A transition from 3 to 1 g or vice versa also caused changes in period and amplitude of the movements. The results are interpreted as a support for the idea that gravity influences the circumnutation parameters in this sunflower variety. A comparison is made with published results on the dwarf sunflower cv. Teddy Bear where the force influence is very small or negligible. Simulations of a model for circumnutations show movements which are in qualitative agreement with the experimental results, provided adaptation to g-levels is included in the model. Finally, the results are discussed with the recent Spacelab-experiment (SL1) as a background.

Rapid determination of total protein and wet gluten in commercial wheat flour using siSVR-NIR.

PubMed

Chen, Jia; Zhu, Shipin; Zhao, Guohua

2017-04-15

The determination of total protein and wet gluten is of critical importance when screening commercial flour for desired processing suitability. To this end, a near-infrared spectroscopy (NIR) method with support vector regression was developed in the present study. The effects of spectral preprocessing and the synergy interval on model performance were investigated. The results showed that the models from raw spectra were not acceptable, but they were substantially improved by properly applying spectral preprocessing methods. Meanwhile, the synergy interval was validated with a good ability to improve the performance of models based on the whole spectrum. The coefficient of determination (R 2 ), the root mean square error of prediction (RMSEP) and the standard deviation ratio (SDR) of the best models for total protein (wet gluten) were 0.906 (0.850), 0.425 (1.024) and 3.065 (2.482), respectively. These two best models have similar and lower relative errors (approximately 8.8%), which indicates their feasibility. Copyright © 2016 Elsevier Ltd. All rights reserved.

Dissolution thermodynamics and solubility of silymarin in PEG 400-water mixtures at different temperatures.

PubMed

Shakeel, Faiyaz; Anwer, Md Khalid

2015-01-01

An isothermal method was used to measure the solubility of silymarin in binary polyethylene glycol 400 (PEG 400) + water co-solvent mixtures at temperatures T = 298.15-333.15 K and pressure p = 0.1 MPa. Apelblat and Yalkowsky models were used to correlate experimental solubility data. The mole fraction solubility of silymarin was found to increase with increasing the temperature and mass fraction of PEG 400 in co-solvent mixtures. The root mean square deviations were observed in the range of 0.48-5.32% and 1.50-9.65% for the Apelblat equation and Yalkowsky model, respectively. The highest and lowest mole fraction solubility of silymarin was observed in pure PEG 400 (0.243 at 298.15 K) and water (1.46 × 10(-5) at 298.15 K). Finally, thermodynamic parameters were determined by Van't Hoff and Krug analysis, which indicated an endothermic and spontaneous dissolution of silymarin in all co-solvent mixtures.

Millimeter wave spectrum of nitromethane

NASA Astrophysics Data System (ADS)

Ilyushin, Vadim

2018-03-01

A new study of the millimeter wave spectrum of nitromethane, CH3NO2, is reported. The new measurements covering the frequency range from 49 GHz to 237 GHz have been carried out using the spectrometer in IRA NASU (Ukraine). Transitions belonging to the |m| ≤ 8 torsional states have been analyzed using the Rho-axis-method and the RAM36 program, which has been modified for this study to take into account the quadrupole hyperfine structure due to presence of the nitrogen atom. A data set consisting of 5925 microwave line frequencies and including transitions with J up to 55 was fit using a model consisting of 97 parameters, and a weighted root-mean-square deviation of 0.84 was achieved. The analysis of the spectrum covers the m torsional states lying below the lowest small amplitude vibration in nitromethane molecule, which is the NO2 in plane rock at 475 cm-1. It serves as a preparatory step in further studies of intervibrational interactions in this molecule.

α-Cyclodextrin dimer complexes of dopamine and levodopa derivatives to assess drug delivery to the central nervous system: ADME and molecular docking studies

PubMed Central

Shityakov, Sergey; Broscheit, Jens; Förster, Carola

2012-01-01

This paper attempts to predict and emphasize molecular interactions of dopamine, levodopa, and their derivatives (Dopimid compounds) containing 2-phenyl-imidazopyridine moiety with the α-cyclodextrin dimer in order to assess and improve drug delivery to the central nervous system. The molecular docking method is used to determine the energetic profiles, hydrogen bond formation, and hydrophobic effect of 14 host–guest complexes. The results show that the “chemical branching” represented by additional ethyl-acetate residue is energetically unfavorable and promotes a conformational shift due to the high root mean square deviation levels. This phenomenon is characterized by a low number of H-bonds and a significant decrease of the host–guest hydrophobic potential surface. Finally, the overall docking procedure presents a powerful rationale for screening and analyzing various sets of promising drug-like chemical compounds in the fields of supramolecular chemistry, molecular sensing, synthetic receptors, and nanobiotechnology. PMID:22811606

Effects of Vibrotactile Feedback on Human Learning of Arm Motions

PubMed Central

Bark, Karlin; Hyman, Emily; Tan, Frank; Cha, Elizabeth; Jax, Steven A.; Buxbaum, Laurel J.; Kuchenbecker, Katherine J.

2015-01-01

Tactile cues generated from lightweight, wearable actuators can help users learn new motions by providing immediate feedback on when and how to correct their movements. We present a vibrotactile motion guidance system that measures arm motions and provides vibration feedback when the user deviates from a desired trajectory. A study was conducted to test the effects of vibrotactile guidance on a subject’s ability to learn arm motions. Twenty-six subjects learned motions of varying difficulty with both visual (V), and visual and vibrotactile (VVT) feedback over the course of four days of training. After four days of rest, subjects returned to perform the motions from memory with no feedback. We found that augmenting visual feedback with vibrotactile feedback helped subjects reduce the root mean square (rms) angle error of their limb significantly while they were learning the motions, particularly for 1DOF motions. Analysis of the retention data showed no significant difference in rms angle errors between feedback conditions. PMID:25486644

Collective strong coupling with homogeneous Rabi frequencies using a 3D lumped element microwave resonator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Angerer, Andreas, E-mail: andreas.angerer@tuwien.ac.at; Astner, Thomas; Wirtitsch, Daniel

We design and implement 3D-lumped element microwave cavities that spatially focus magnetic fields to a small mode volume. They allow coherent and uniform coupling to electron spins hosted by nitrogen vacancy centers in diamond. We achieve large homogeneous single spin coupling rates, with an enhancement of more than one order of magnitude compared to standard 3D cavities with a fundamental resonance at 3 GHz. Finite element simulations confirm that the magnetic field distribution is homogeneous throughout the entire sample volume, with a root mean square deviation of 1.54%. With a sample containing 10{sup 17} nitrogen vacancy electron spins, we achieve amore » collective coupling strength of Ω = 12 MHz, a cooperativity factor C = 27, and clearly enter the strong coupling regime. This allows to interface a macroscopic spin ensemble with microwave circuits, and the homogeneous Rabi frequency paves the way to manipulate the full ensemble population in a coherent way.« less

On the radiated EMI current extraction of dc transmission line based on corona current statistical measurements

NASA Astrophysics Data System (ADS)

Yi, Yong; Chen, Zhengying; Wang, Liming

2018-05-01

Corona-originated discharge of DC transmission lines is the main reason for the radiated electromagnetic interference (EMI) field in the vicinity of transmission lines. A joint time-frequency analysis technique was proposed to extract the radiated EMI current (excitation current) of DC corona based on corona current statistical measurements. A reduced-scale experimental platform was setup to measure the statistical distributions of current waveform parameters of aluminum conductor steel reinforced. Based on the measured results, the peak value, root-mean-square value and average value with 9 kHz and 200 Hz band-with of 0.5 MHz radiated EMI current were calculated by the technique proposed and validated with conventional excitation function method. Radio interference (RI) was calculated based on the radiated EMI current and a wire-to-plate platform was built for the validity of the RI computation results. The reason for the certain deviation between the computations and measurements was detailed analyzed.

Learning by heart-the relationship between resting vagal tone and metacognitive judgments: a pilot study.

PubMed

Meessen, Judith; Sütterlin, Stefan; Gauggel, Siegfried; Forkmann, Thomas

2018-05-23

Metacognitive awareness and resting vagally mediated heart rate variability (HRV) as a physiological trait marker of cognitive inhibitory control capacities are both associated with better well-being and seem to share a common neural basis. Executive functioning which is considered a prerequisite for delivering prospective metacognitive judgments has been found to be correlated with HRV. This pilot study addresses the question, whether metacognitive awareness and resting vagally mediated HRV are positively associated. A sample of 20 healthy participants was analyzed that completed a typical Judgment of Learning task after an electrocardiogram had been recorded. The root-mean-squares of successive differences were used to calculate vagally mediated HRV. Metacognitive awareness was measured by comparing the judgments of learning with the actual memory performance, yielding a deviation score. HRV was found to be positively correlated with metacognitive awareness. Results suggest that metacognitive abilities might relate to physiological trait markers of cognitive inhibitory control capacities. Further experimental studies are needed to investigate causal relations.

Global Statistical Maps of Extreme-Event Magnetic Observatory 1 Min First Differences in Horizontal Intensity

NASA Technical Reports Server (NTRS)

Love, Jeffrey J.; Coïsson, Pierdavide; Pulkkinen, Antti

2016-01-01

Analysis is made of the long-term statistics of three different measures of ground level, storm time geomagnetic activity: instantaneous 1 min first differences in horizontal intensity (delta)Bh, the root-mean-square of 10 consecutive 1 min differences S, and the ramp change R over 10 min. Geomagnetic latitude maps of the cumulative exceedances of these three quantities are constructed, giving the threshold(nTmin) for which activity within a 24 h period can be expected to occur once per year, decade, and century. Specifically, at geomagnetic 55deg, we estimate once-per-century (delta)Bh, S, and R exceedances and a site-to-site,proportional, 1 standard deviation range [1(sigma), lower and upper] to be, respectively, 1000, [690, 1450]; 500,[350, 720]; and 200, [140, 280] nTmin. At 40deg, we estimate once-per-century (delta)Bh, S, and R exceedances and1(sigma) values to be 200, [140, 290]; 100, [70, 140]; and 40, [30, 60] nTmin.

MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories

PubMed Central

McGibbon, Robert T.; Beauchamp, Kyle A.; Harrigan, Matthew P.; Klein, Christoph; Swails, Jason M.; Hernández, Carlos X.; Schwantes, Christian R.; Wang, Lee-Ping; Lane, Thomas J.; Pande, Vijay S.

2015-01-01

As molecular dynamics (MD) simulations continue to evolve into powerful computational tools for studying complex biomolecular systems, the necessity of flexible and easy-to-use software tools for the analysis of these simulations is growing. We have developed MDTraj, a modern, lightweight, and fast software package for analyzing MD simulations. MDTraj reads and writes trajectory data in a wide variety of commonly used formats. It provides a large number of trajectory analysis capabilities including minimal root-mean-square-deviation calculations, secondary structure assignment, and the extraction of common order parameters. The package has a strong focus on interoperability with the wider scientific Python ecosystem, bridging the gap between MD data and the rapidly growing collection of industry-standard statistical analysis and visualization tools in Python. MDTraj is a powerful and user-friendly software package that simplifies the analysis of MD data and connects these datasets with the modern interactive data science software ecosystem in Python. PMID:26488642

Super: a web server to rapidly screen superposable oligopeptide fragments from the protein data bank

PubMed Central

Collier, James H.; Lesk, Arthur M.; Garcia de la Banda, Maria; Konagurthu, Arun S.

2012-01-01

Searching for well-fitting 3D oligopeptide fragments within a large collection of protein structures is an important task central to many analyses involving protein structures. This article reports a new web server, Super, dedicated to the task of rapidly screening the protein data bank (PDB) to identify all fragments that superpose with a query under a prespecified threshold of root-mean-square deviation (RMSD). Super relies on efficiently computing a mathematical bound on the commonly used structural similarity measure, RMSD of superposition. This allows the server to filter out a large proportion of fragments that are unrelated to the query; >99% of the total number of fragments in some cases. For a typical query, Super scans the current PDB containing over 80 500 structures (with ∼40 million potential oligopeptide fragments to match) in under a minute. Super web server is freely accessible from: http://lcb.infotech.monash.edu.au/super. PMID:22638586

Eye aberration analysis with Zernike polynomials

NASA Astrophysics Data System (ADS)

Molebny, Vasyl V.; Chyzh, Igor H.; Sokurenko, Vyacheslav M.; Pallikaris, Ioannis G.; Naoumidis, Leonidas P.

1998-06-01

New horizons for accurate photorefractive sight correction, afforded by novel flying spot technologies, require adequate measurements of photorefractive properties of an eye. Proposed techniques of eye refraction mapping present results of measurements for finite number of points of eye aperture, requiring to approximate these data by 3D surface. A technique of wave front approximation with Zernike polynomials is described, using optimization of the number of polynomial coefficients. Criterion of optimization is the nearest proximity of the resulted continuous surface to the values calculated for given discrete points. Methodology includes statistical evaluation of minimal root mean square deviation (RMSD) of transverse aberrations, in particular, varying consecutively the values of maximal coefficient indices of Zernike polynomials, recalculating the coefficients, and computing the value of RMSD. Optimization is finished at minimal value of RMSD. Formulas are given for computing ametropia, size of the spot of light on retina, caused by spherical aberration, coma, and astigmatism. Results are illustrated by experimental data, that could be of interest for other applications, where detailed evaluation of eye parameters is needed.

Experimental Study on Damage Detection in Timber Specimens Based on an Electromechanical Impedance Technique and RMSD-Based Mahalanobis Distance

PubMed Central

Wang, Dansheng; Wang, Qinghua; Wang, Hao; Zhu, Hongping

2016-01-01

In the electromechanical impedance (EMI) method, the PZT patch performs the functions of both sensor and exciter. Due to the high frequency actuation and non-model based characteristics, the EMI method can be utilized to detect incipient structural damage. In recent years EMI techniques have been widely applied to monitor the health status of concrete and steel materials, however, studies on application to timber are limited. This paper will explore the feasibility of using the EMI technique for damage detection in timber specimens. In addition, the conventional damage index, namely root mean square deviation (RMSD) is employed to evaluate the level of damage. On that basis, a new damage index, Mahalanobis distance based on RMSD, is proposed to evaluate the damage severity of timber specimens. Experimental studies are implemented to detect notch and hole damage in the timber specimens. Experimental results verify the availability and robustness of the proposed damage index and its superiority over the RMSD indexes. PMID:27782088

Experimental Study on Damage Detection in Timber Specimens Based on an Electromechanical Impedance Technique and RMSD-Based Mahalanobis Distance.

PubMed

Wang, Dansheng; Wang, Qinghua; Wang, Hao; Zhu, Hongping

2016-10-22

In the electromechanical impedance (EMI) method, the PZT patch performs the functions of both sensor and exciter. Due to the high frequency actuation and non-model based characteristics, the EMI method can be utilized to detect incipient structural damage. In recent years EMI techniques have been widely applied to monitor the health status of concrete and steel materials, however, studies on application to timber are limited. This paper will explore the feasibility of using the EMI technique for damage detection in timber specimens. In addition, the conventional damage index, namely root mean square deviation (RMSD) is employed to evaluate the level of damage. On that basis, a new damage index, Mahalanobis distance based on RMSD, is proposed to evaluate the damage severity of timber specimens. Experimental studies are implemented to detect notch and hole damage in the timber specimens. Experimental results verify the availability and robustness of the proposed damage index and its superiority over the RMSD indexes.

Multisensor data fusion for physical activity assessment.

PubMed

Liu, Shaopeng; Gao, Robert X; John, Dinesh; Staudenmayer, John W; Freedson, Patty S

2012-03-01

This paper presents a sensor fusion method for assessing physical activity (PA) of human subjects, based on support vector machines (SVMs). Specifically, acceleration and ventilation measured by a wearable multisensor device on 50 test subjects performing 13 types of activities of varying intensities are analyzed, from which activity type and energy expenditure are derived. The results show that the method correctly recognized the 13 activity types 88.1% of the time, which is 12.3% higher than using a hip accelerometer alone. Also, the method predicted energy expenditure with a root mean square error of 0.42 METs, 22.2% lower than using a hip accelerometer alone. Furthermore, the fusion method was effective in reducing the subject-to-subject variability (standard deviation of recognition accuracies across subjects) in activity recognition, especially when data from the ventilation sensor were added to the fusion model. These results demonstrate that the multisensor fusion technique presented is more effective in identifying activity type and energy expenditure than the traditional accelerometer-alone-based methods.

Initial geomagnetic field model from Magsat vector data

NASA Technical Reports Server (NTRS)

Langel, R. A.; Mead, G. D.; Lancaster, E. R.; Estes, R. H.; Fabiano, E. B.

1980-01-01

Magsat data from the magnetically quiet days of November 5-6, 1979, were used to derive a thirteenth degree and order spherical harmonic geomagnetic field model, MGST(6/80). The model utilized both scalar and high-accuracy vector data and fit that data with root-mean-square deviations of 8.2, 6.9, 7.6 and 7.4 nT for the scalar magnitude, B(r), B(theta), and B(phi), respectively. The model includes the three first-order coefficients of the external field. Comparison with averaged Dst indicates that zero Dst corresponds with 25 nT of horizontal field from external sources. When compared with earlier models, the earth's dipole moment continues to decrease at a rate of about 26 nT/yr. Evaluation of earlier models with Magsat data shows that the scalar field at the Magsat epoch is best predicted by the POGO(2/72) model but that the WC80, AWC/75 and IGS/75 are better for predicting vector fields.

Screening of matrix metalloproteinases available from the protein data bank: insights into biological functions, domain organization, and zinc binding groups.

PubMed

Nicolotti, Orazio; Miscioscia, Teresa Fabiola; Leonetti, Francesco; Muncipinto, Giovanni; Carotti, Angelo

2007-01-01

A total of 142 matrix metalloproteinase (MMP) X-ray crystallographic structures were retrieved from the Protein Data Bank (PDB) and analyzed by an automated and efficient routine, developed in-house, with a series of bioinformatic tools. Highly informative heat maps and hierarchical clusterograms provided a reliable and comprehensive representation of the relationships existing among MMPs, enlarging and complementing the current knowledge in the field. Multiple sequence and structural alignments permitted better location and display of key MMP motifs and quantification of the residue consensus at each amino acid position in the most critical binding subsites of MMPs. The MMP active site consensus sequences, the C-alpha root-mean-square deviation (RMSd) analysis of diverse enzymatic subsites, and the examination of the chemical nature, binding topologies, and zinc binding groups (ZBGs) of ligands extracted from crystallographic complexes provided useful insights on the structural arrangements of the most potent MMP inhibitors.

Integrated Structural Biology for α-Helical Membrane Protein Structure Determination.

PubMed

Xia, Yan; Fischer, Axel W; Teixeira, Pedro; Weiner, Brian; Meiler, Jens

2018-04-03

While great progress has been made, only 10% of the nearly 1,000 integral, α-helical, multi-span membrane protein families are represented by at least one experimentally determined structure in the PDB. Previously, we developed the algorithm BCL::MP-Fold, which samples the large conformational space of membrane proteins de novo by assembling predicted secondary structure elements guided by knowledge-based potentials. Here, we present a case study of rhodopsin fold determination by integrating sparse and/or low-resolution restraints from multiple experimental techniques including electron microscopy, electron paramagnetic resonance spectroscopy, and nuclear magnetic resonance spectroscopy. Simultaneous incorporation of orthogonal experimental restraints not only significantly improved the sampling accuracy but also allowed identification of the correct fold, which is demonstrated by a protein size-normalized transmembrane root-mean-square deviation as low as 1.2 Å. The protocol developed in this case study can be used for the determination of unknown membrane protein folds when limited experimental restraints are available. Copyright © 2018 Elsevier Ltd. All rights reserved.