Sample records for orbitals fmo analysis
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NASA Astrophysics Data System (ADS)
Nakata, Hiroya; Fedorov, Dmitri G.; Zahariev, Federico; Schmidt, Michael W.; Kitaura, Kazuo; Gordon, Mark S.; Nakamura, Shinichiro
2015-03-01
Analytic second derivatives of the energy with respect to nuclear coordinates have been developed for spin restricted density functional theory (DFT) based on the fragment molecular orbital method (FMO). The derivations were carried out for the three-body expansion (FMO3), and the two-body expressions can be obtained by neglecting the three-body corrections. Also, the restricted Hartree-Fock (RHF) Hessian for FMO3 can be obtained by neglecting the density-functional related terms. In both the FMO-RHF and FMO-DFT Hessians, certain terms with small magnitudes are neglected for computational efficiency. The accuracy of the FMO-DFT Hessian in terms of the Gibbs free energy is evaluated for a set of polypeptides and water clusters and found to be within 1 kcal/mol of the corresponding full (non-fragmented) ab initio calculation. The FMO-DFT method is also applied to transition states in SN2 reactions and for the computation of the IR and Raman spectra of a small Trp-cage protein (PDB: 1L2Y). Some computational timing analysis is also presented.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Nakata, Hiroya, E-mail: nakata.h.ab@m.titech.ac.jp; RIKEN, Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198; Japan Society for the Promotion of Science, Kojimachi Business Center Building, 5-3-1 Kojimachi, Chiyoda-ku, Tokyo 102-0083
2015-03-28
Analytic second derivatives of the energy with respect to nuclear coordinates have been developed for spin restricted density functional theory (DFT) based on the fragment molecular orbital method (FMO). The derivations were carried out for the three-body expansion (FMO3), and the two-body expressions can be obtained by neglecting the three-body corrections. Also, the restricted Hartree-Fock (RHF) Hessian for FMO3 can be obtained by neglecting the density-functional related terms. In both the FMO-RHF and FMO-DFT Hessians, certain terms with small magnitudes are neglected for computational efficiency. The accuracy of the FMO-DFT Hessian in terms of the Gibbs free energy is evaluatedmore » for a set of polypeptides and water clusters and found to be within 1 kcal/mol of the corresponding full (non-fragmented) ab initio calculation. The FMO-DFT method is also applied to transition states in S{sub N}2 reactions and for the computation of the IR and Raman spectra of a small Trp-cage protein (PDB: 1L2Y). Some computational timing analysis is also presented.« less
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Tomaszewska, Agnieszka; Zelaźniewicz, Agnieszka
2014-05-01
The meningo-orbital foramen (FMO) is an osteal opening, containing vessels providing an accessory blood supply to the orbit, situated close to the superior orbital fissure. Recent studies show FMO to be ubiquitous, with localization and occurrence varying, depending on a population, what may be due to environmental conditions (ie, temperature). It is often located near the operating area in surgeries in the orbital cavity, and its accurate localization allows avoiding unexpected bleeding during intervention. Because there is a lack of clarity in the literature concerning the morphology and the morphometry of the FMO, this study aimed to clarify the issue with clinical relevance. We studied dry adult human skulls (50 men and 33 women). The morphology and minimal distances between the FMO and standard anthropologic landmarks (nasion, frontomalare orbitale, supraorbital foramen, and zygomaticomaxillary suture) were measured, using MicroScribe G2L, a three-dimensional contact scanner. We compared the result with results of previous studies on populations from various climate zones. The FMO was present in 69.88% of the skulls (56.02% of orbits): in 60.34% of the skulls, the FMO was bilateral; and in 39.66%, unilateral. We observed 74 single, 10 double, and 2 triple foramina. The FMO was present mostly on the sphenoid and the frontal bone. There was no difference in minimal distances between the FMO and the anthropologic landmarks, depending on sex, except the distance to the nasion (shorter in women). The occurrence of the FMO in the population differed from that of other populations. The results show that it is possible that the morphology and the morphometry of the FMO depend on the climate zone or ambient temperature during growth, which should be considered before performing surgery in the orbital cavity.
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Ogino, Toshio; Watanabe, Toru; Matsuura, Masato; Watanabe, Chikara; Ozaki, Hidetoshi
1998-04-17
The substituent effects on the reactions of permanganate ion with unsymmetrical alkenes are analyzed on the assumption of a concerted (3 + 2) cycloaddition model by using an equation obtained by approximation based on the FMO theory in which development and localization of the frontier molecular orbitals at the reaction sites with progress of the reaction are considered. The Hammett plots are successfully reproduced with the newly obtained rate data for the reactions of trans-chalcone and its derivatives and the data for methyl cinnamates, cinnamate ions, and alkyl vinyl ethers taken from the literature using FMO energies and orbital coefficients calculated by the PM3 method. It was indicated that a factor introduced to the basic equation in order to estimate the extent of localization of the molecular orbitals at the transition state is closely related to the position of the transition state along the reaction path.
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NASA Astrophysics Data System (ADS)
Nishimoto, Yoshio; Fedorov, Dmitri G.
2018-02-01
The exactly analytic gradient is derived and implemented for the fragment molecular orbital (FMO) method combined with density-functional tight-binding (DFTB) using adaptive frozen orbitals. The response contributions which arise from freezing detached molecular orbitals on the border between fragments are computed by solving Z-vector equations. The accuracy of the energy, its gradient, and optimized structures is verified on a set of representative inorganic materials and polypeptides. FMO-DFTB is applied to optimize the structure of a silicon nano-wire, and the results are compared to those of density functional theory and experiment. FMO accelerates the DFTB calculation of a boron nitride nano-ring with 7872 atoms by a factor of 406. Molecular dynamics simulations using FMO-DFTB applied to a 10.7 μm chain of boron nitride nano-rings, consisting of about 1.2 × 106 atoms, reveal the rippling and twisting of nano-rings at room temperature.
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Pericyclic Reactions: FMO Approach-Abstract of Issue 9904M
NASA Astrophysics Data System (ADS)
Lee, Albert W. M.; So, C. T.; Chan, C. L.; Wu, Y. K.
1999-05-01
Pericyclic Reactions: FMO Approach is a program for Macintosh computers in which the frontier molecular orbital approaches to electrocyclic and cycloaddition reactions are animated. The bonding or antibonding interactions of the frontier molecular orbital(s) determine whether the reactions are thermally or photochemically allowed or forbidden. Pericyclic reactions that involve a redistribution of bonding and nonbonding electrons in a cyclic, concerted manner are an important class of organic reactions. Since the publications of the Woodward-Hoffmann rules on the conservation of orbital symmetry (1) and the frontier molecular orbital theory (FMO) by Fukui first described in the late 1960s (2), the underlying principles of these processes at the molecular level have become fully understood. Many modern organic chemistry textbooks include pericyclic reactions as a major topic. They are usually covered in detail in a typical introductory organic chemistry course. In the Classroom Between the two fundamental approaches to pericyclic reactions, the FMO approach has gained some popularity at the undergraduate teaching level. It is simpler and can be based on a pictorial approach. A detailed understanding of molecular orbital theories and symmetry is not required. Screen from Pericyclic Reactions: FMO Approach
When learning the mechanisms of organic reactions, our students have often expressed a wish that they could see how the electrons "jump" and the orbitals "move" in the microscopic world. Pericyclic Reactions: FMO Approach has partially fulfilled the students' request. With its color 3-D graphics and animation, Pericyclic Reactions: FMO Approach can greatly enhance the teaching and learning of the FMO approach to pericyclic reactions. The stereochemical outcomes of these highly stereospecific reactions can be seen clearly as the reaction process is animated on the computer screen. Based on the previous protocols (3) on the Apple II computer, we designed Pericyclic Reactions: FMO Approach using Macromedia Director (4) to teach the two most important pericyclic reactions: electrocyclic addition and cycloaddition. Pericyclic Reactions: FMO Approach can be used in intermediate or advanced organic chemistry courses. Literature Cited 1. Woodward, R. B.; Hoffmann, R. The Conservation of Orbital Symmetry; Academic: New York, 1971. 2. Fukui, K. Tetrahedron Lett. 1965, 2009, 2427. 3. Lee, A. W. M. Educ. Chem. 1988, 122. 4. Macromedia Director, version 4.0.3; Macromedia, Inc.: San Francisco, 1994. Keywords Lecture Aid; Computer Room; Organic; Pericyclic Reactions; Molecular Orbitals Hardware and Software Requirements for Pericyclic Reactions: FMO Approach 
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Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.
Tanaka, Shigenori; Mochizuki, Yuji; Komeiji, Yuto; Okiyama, Yoshio; Fukuzawa, Kaori
2014-06-14
Recent developments in the fragment molecular orbital (FMO) method for theoretical formulation, implementation, and application to nano and biomolecular systems are reviewed. The FMO method has enabled ab initio quantum-mechanical calculations for large molecular systems such as protein-ligand complexes at a reasonable computational cost in a parallelized way. There have been a wealth of application outcomes from the FMO method in the fields of biochemistry, medicinal chemistry and nanotechnology, in which the electron correlation effects play vital roles. With the aid of the advances in high-performance computing, the FMO method promises larger, faster, and more accurate simulations of biomolecular and related systems, including the descriptions of dynamical behaviors in solvent environments. The current status and future prospects of the FMO scheme are addressed in these contexts.
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Nakata, Hiroya; Fedorov, Dmitri G; Nagata, Takeshi; Kitaura, Kazuo; Nakamura, Shinichiro
2015-07-14
The fully analytic first and second derivatives of the energy in the frozen domain formulation of the fragment molecular orbital (FMO) were developed and applied to locate transition states and determine vibrational contributions to free energies. The development is focused on the frozen domain with dimers (FDD) model. The intrinsic reaction coordinate method was interfaced with FMO. Simulations of IR and Raman spectra were enabled using FMO/FDD by developing the calculation of intensities. The accuracy is evaluated for S(N)2 reactions in explicit solvent, and for the free binding energies of a protein-ligand complex of the Trp cage protein (PDB: 1L2Y ). FMO/FDD is applied to study the keto-enol tautomeric reaction of phosphoglycolohydroxamic acid and the triosephosphate isomerase (PDB: 7TIM ), and the role of amino acid residue fragments in the reaction is discussed.
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NASA Astrophysics Data System (ADS)
Doi, Hideo; Okuwaki, Koji; Mochizuki, Yuji; Ozawa, Taku; Yasuoka, Kenji
2017-09-01
In dissipative particle dynamics (DPD) simulations, it is necessary to use the so-called χ parameter set that express the effective interactions between particles. Recently, we have developed a new scheme to evaluate the χ parameters in a non-empirical way through a series of fragment molecular orbital (FMO) calculations. As a challenging test, we have performed the DPD simulations using the FMO-based χ parameters for a mixture of 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) and water. The structures of both membrane and vesicle were formed successfully. The calculated structural parameters of membrane were in good agreement with experimental results.
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2011-01-01
Background The reliable and robust estimation of ligand binding affinity continues to be a challenge in drug design. Many current methods rely on molecular mechanics (MM) calculations which do not fully explain complex molecular interactions. Full quantum mechanical (QM) computation of the electronic state of protein-ligand complexes has recently become possible by the latest advances in the development of linear-scaling QM methods such as the ab initio fragment molecular orbital (FMO) method. This approximate molecular orbital method is sufficiently fast that it can be incorporated into the development cycle during structure-based drug design for the reliable estimation of ligand binding affinity. Additionally, the FMO method can be combined with approximations for entropy and solvation to make it applicable for binding affinity prediction for a broad range of target and chemotypes. Results We applied this method to examine the binding affinity for a series of published cyclin-dependent kinase 2 (CDK2) inhibitors. We calculated the binding affinity for 28 CDK2 inhibitors using the ab initio FMO method based on a number of X-ray crystal structures. The sum of the pair interaction energies (PIE) was calculated and used to explain the gas-phase enthalpic contribution to binding. The correlation of the ligand potencies to the protein-ligand interaction energies gained from FMO was examined and was seen to give a good correlation which outperformed three MM force field based scoring functions used to appoximate the free energy of binding. Although the FMO calculation allows for the enthalpic component of binding interactions to be understood at the quantum level, as it is an in vacuo single point calculation, the entropic component and solvation terms are neglected. For this reason a more accurate and predictive estimate for binding free energy was desired. Therefore, additional terms used to describe the protein-ligand interactions were then calculated to improve the correlation of the FMO derived values to experimental free energies of binding. These terms were used to account for the polar and non-polar solvation of the molecule estimated by the Poisson-Boltzmann equation and the solvent accessible surface area (SASA), respectively, as well as a correction term for ligand entropy. A quantitative structure-activity relationship (QSAR) model obtained by Partial Least Squares projection to latent structures (PLS) analysis of the ligand potencies and the calculated terms showed a strong correlation (r2 = 0.939, q2 = 0.896) for the 14 molecule test set which had a Pearson rank order correlation of 0.97. A training set of a further 14 molecules was well predicted (r2 = 0.842), and could be used to obtain meaningful estimations of the binding free energy. Conclusions Our results show that binding energies calculated with the FMO method correlate well with published data. Analysis of the terms used to derive the FMO energies adds greater understanding to the binding interactions than can be gained by MM methods. Combining this information with additional terms and creating a scaled model to describe the data results in more accurate predictions of ligand potencies than the absolute values obtained by FMO alone. PMID:21219630
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Pruitt, Spencer R.; Nakata, Hiroya; Nagata, Takeshi
2016-04-12
The analytic first derivative with respect to nuclear coordinates is formulated and implemented in the framework of the three-body fragment molecular orbital (FMO) method. The gradient has been derived and implemented for restricted Hartree-Fock, second-order Møller-Plesset perturbation, and density functional theories. The importance of the three-body fully analytic gradient is illustrated through the failure of the two-body FMO method during molecular dynamics simulations of a small water cluster. The parallel implementation of the fragment molecular orbital method, its parallel efficiency, and its scalability on the Blue Gene/Q architecture up to 262,144 CPU cores, are also discussed.
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NASA Astrophysics Data System (ADS)
Mochizuki, Yuji; Yamashita, Katsumi; Fukuzawa, Kaori; Takematsu, Kazutomo; Watanabe, Hirofumi; Taguchi, Naoki; Okiyama, Yoshio; Tsuboi, Misako; Nakano, Tatsuya; Tanaka, Shigenori
2010-06-01
Two proteins on the influenza virus surface have been well known. One is hemagglutinin (HA) associated with the infection to cells. The fragment molecular orbital (FMO) calculations were performed on a complex consisting of HA trimer and two Fab-fragments at the third-order Møller-Plesset perturbation (MP3) level. The numbers of residues and 6-31G basis functions were 2351 and 201276, and thus a massively parallel-vector computer was utilized to accelerate the processing. This FMO-MP3 job was completed in 5.8 h with 1024 processors. Another protein is neuraminidase (NA) involved in the escape from infected cells. The FMO-MP3 calculation was also applied to analyze the interactions between oseltamivir and surrounding residues in pharmacophore.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Nakata, Hiroya, E-mail: hiroya.nakata.gt@kyocera.jp; Nishimoto, Yoshio; Fedorov, Dmitri G.
2016-07-28
The analytic second derivative of the energy is developed for the fragment molecular orbital (FMO) method combined with density-functional tight-binding (DFTB), enabling simulations of infrared and Raman spectra of large molecular systems. The accuracy of the method is established in comparison to full DFTB without fragmentation for a set of representative systems. The performance of the FMO-DFTB Hessian is discussed for molecular systems containing up to 10 041 atoms. The method is applied to the study of the binding of α-cyclodextrin to polyethylene glycol, and the calculated IR spectrum of an epoxy amine oligomer reproduces experiment reasonably well.
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Cloning, characterization and expression of OsFMO(t) in rice encoding a flavin monooxygenase.
Yi, Jicai; Liu, Lanna; Cao, Youpei; Li, Jiazuo; Mei, Mantong
2013-12-01
Flavin monooxygenases (FMO) play a key role in tryptophan (Trp)-dependent indole-acetic acid (IAA) biosynthesis in plants and regulate plant growth and development. In this study, the full-length genomic DNA and cDNA of OsFMO(t), a FMO gene that was originally identified from a rolled-leaf mutant in rice, was isolated and cloned from wild type of the rolled-leaf mutant. OsFMO(t) was found to have four exons and three introns, and encode a protein with 422 amino acid residues that contains two basic conserved motifs, with a 'GxGxxG' characteristic structure. OsFMO(t) showed high amino acid sequence identity with FMO proteins from other plants, in particular with YUCCA from Arabidopsis, FLOOZY from Petunia, and OsYUCCA1 from rice. Our phylogenetic analysis showed that OsFMO(t) and the homologous FMO proteins belong to the same clade in the evolutionary tree. Overexpression of OsFMO(t) in transformed rice calli produced IAA-excessive phenotypes that showed browning and lethal effects when exogenous auxins such as naphthylacetic acid (NAA) were added to the medium. These results suggested that the OsFMO(t) protein is involved in IAA biosynthesis in rice and its overexpression could lead to the malformation of calli. Spatio-temporal expression analysis using RT-PCR and histochemical analysis for GUS activity revealed that expression of OsFMO(t) was totally absent in the rolled-leaf mutant. However, in the wild type variety, this gene was expressed at different levels temporally and spatially, with the highest expression observed in tissues with fast growth and cell division such as shoot apexes, tender leaves and root tips. Our results demonstrated that IAA biosynthesis regulated by OsFMO(t) is likely localized and might play an essential role in shaping local IAA concentrations which, in turn, is critical for regulating normal growth and development in rice.
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Nagata, Takeshi; Fedorov, Dmitri G; Li, Hui; Kitaura, Kazuo
2012-05-28
A new energy expression is proposed for the fragment molecular orbital method interfaced with the polarizable continuum model (FMO/PCM). The solvation free energy is shown to be more accurate on a set of representative polypeptides with neutral and charged residues, in comparison to the original formulation at the same level of the many-body expansion of the electrostatic potential determining the apparent surface charges. The analytic first derivative of the energy with respect to nuclear coordinates is formulated at the second-order Møller-Plesset (MP2) perturbation theory level combined with PCM, for which we derived coupled perturbed Hartree-Fock equations. The accuracy of the analytic gradient is demonstrated on test calculations in comparison to numeric gradient. Geometry optimization of the small Trp-cage protein (PDB: 1L2Y) is performed with FMO/PCM/6-31(+)G(d) at the MP2 and restricted Hartree-Fock with empirical dispersion (RHF/D). The root mean square deviations between the FMO optimized and NMR experimental structure are found to be 0.414 and 0.426 Å for RHF/D and MP2, respectively. The details of the hydrogen bond network in the Trp-cage protein are revealed.
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NASA Astrophysics Data System (ADS)
Nagata, Takeshi; Fedorov, Dmitri G.; Li, Hui; Kitaura, Kazuo
2012-05-01
A new energy expression is proposed for the fragment molecular orbital method interfaced with the polarizable continuum model (FMO/PCM). The solvation free energy is shown to be more accurate on a set of representative polypeptides with neutral and charged residues, in comparison to the original formulation at the same level of the many-body expansion of the electrostatic potential determining the apparent surface charges. The analytic first derivative of the energy with respect to nuclear coordinates is formulated at the second-order Møller-Plesset (MP2) perturbation theory level combined with PCM, for which we derived coupled perturbed Hartree-Fock equations. The accuracy of the analytic gradient is demonstrated on test calculations in comparison to numeric gradient. Geometry optimization of the small Trp-cage protein (PDB: 1L2Y) is performed with FMO/PCM/6-31(+)G(d) at the MP2 and restricted Hartree-Fock with empirical dispersion (RHF/D). The root mean square deviations between the FMO optimized and NMR experimental structure are found to be 0.414 and 0.426 Å for RHF/D and MP2, respectively. The details of the hydrogen bond network in the Trp-cage protein are revealed.
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Kandasamy, M; Velraj, G; Kalaichelvan, S; Mariappan, G
2015-01-05
In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and natural bond orbital (NBO) analysis of 1,5-dimethoxynaphthalene. The optimized molecular structure, atomic charges, vibrational frequencies and natural bond orbital analysis of 1,5-dimethoxynaphthalene have been studied by performing DFT/B3LYP/6-31G(d,p) level of theory. The FTIR, FT-Raman spectra were recorded in the region of 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of the most fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO analysis. Natural Population Analysis (NPA) was used for charge determination in the title molecule. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.
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NASA Astrophysics Data System (ADS)
Fujimori, Mitsuki; Sogawa, Haruki; Ota, Shintaro; Karpov, Pavel; Shulga, Sergey; Blume, Yaroslav; Kurita, Noriyuki
2018-01-01
Filamentous temperature-sensitive Z (FtsZ) protein plays essential role in bacteria cell division, and its inhibition prevents Mycobacteria reproduction. Here we adopted curcumin derivatives as candidates of novel inhibitors and investigated their specific interactions with FtsZ, using ab initio molecular simulations based on protein-ligand docking, classical molecular mechanics and ab initio fragment molecular orbital (FMO) calculations. Based on FMO calculations, we specified the most preferable site of curcumin binding to FtsZ and highlighted the key amino acid residues for curcumin binding at an electronic level. The result will be useful for proposing novel inhibitors against FtsZ based on curcumin derivatives.
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Yilmaz, Huseyin; Tekelioglu, Bilge K; Gurel, Aydin; Bamac, Ozge E; Ozturk, Gulay Y; Cizmecigil, Utku Y; Altan, Eda; Aydin, Ozge; Yilmaz, Aysun; Berriatua, Eduardo; Helps, Chris R; Richt, Juergen A; Turan, Nuri
2017-12-01
Objectives The aim of the study was to investigate feline morbillivirus (FmoPV) frequency, phylogeny and associated pathology in cats in Istanbul, Turkey. Methods Samples from sick (n = 96) and dead ( n = 15) cats were analysed using reverse transcription PCR. Blood and urine analyses and histopathology were also performed. Results FmoPV RNA was detected in six cats (5.4%), including three sick (in the urine) and three dead cats (tissues). A significantly greater proportion of FmoPV RNA-positive cats had street access compared with non-infected cats. Blood samples from the morbillivirus-positive cats were negative for morbillivirus RNA. Tubular parenchymal cells, lymphoid and plasma cells in kidney and hepatocytes, lymphoid and plasma cells in liver from dead cats were also positive by immunohistochemistry for the viral N protein. Two FmoPV-positive cats were also positive for feline coronavirus RNA and one cat for feline immunodeficiency virus RNA and feline leukaemia virus proviral DNA. Phylogenetic analysis of the six FmoPV-positive cats showed that the strains were grouped into cluster D and had high similarity (98.5-100%) with strains from Japan and Germany. In the three FmoPV RNA-positive sick cats, respiratory, urinary and digestive system signs were observed as well as weight loss, fever and depression in some cats. Similar clinical signs were also seen in the morbillivirus RNA-negative sick cats. FmoPV RNA-positive cats had lower median red blood cell count, haemoglobin, albumin, albumin/globulin and urobilinogen and higher alanine transaminase, alkaline phosphatase and bilirubin compared with non-infected cats. Significant histopathology of FmoPV RNA-positive dead cats included tubulointerstitial nephritis characterised by severe granular and vacuolar degeneration of the epithelial cells of the cortical and medullary tubules as well as mononuclear cell infiltrates. Widespread lymphoid cell infiltrates were detected in the renal cortex and medullary regions of the kidneys. Cellular infiltration, cholangiohepatitis and focal necrosis in the liver were also found. Although virus-infected cells were found in the kidney and liver of FmoRV RNA-positive cats, tubulointerstitial nephritis, cholangiohepatitis and focal necrosis seen in FmoRV RNA-positive cats were similar to those observed in FmoRV RNA-negative cats. Conclusions and relevance This is the first study to show the presence of FmoPV infection in cats in Turkey. Sick cats, particularly those with kidney disease, should be tested for this virus. The genotypes found in this study were similar to previously reported strains, indicating that circulating morbilliviruses in Turkey are conserved.
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Analytic second derivatives of the energy in the fragment molecular orbital method
NASA Astrophysics Data System (ADS)
Nakata, Hiroya; Nagata, Takeshi; Fedorov, Dmitri G.; Yokojima, Satoshi; Kitaura, Kazuo; Nakamura, Shinichiro
2013-04-01
We developed the analytic second derivatives of the energy for the fragment molecular orbital (FMO) method. First we derived the analytic expressions and then introduced some approximations related to the first and second order coupled perturbed Hartree-Fock equations. We developed a parallel program for the FMO Hessian with approximations in GAMESS and used it to calculate infrared (IR) spectra and Gibbs free energies and to locate the transition states in SN2 reactions. The accuracy of the Hessian is demonstrated in comparison to ab initio results for polypeptides and a water cluster. By using the two residues per fragment division, we achieved the accuracy of 3 cm-1 in the reduced mean square deviation of vibrational frequencies from ab initio for all three polyalanine isomers, while the zero point energy had the error not exceeding 0.3 kcal/mol. The role of the secondary structure on IR spectra, zero point energies, and Gibbs free energies is discussed.
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Xu, Fengqi; Tanaka, Shigenori; Watanabe, Hirofumi; Shimane, Yasuhiro; Iwasawa, Misako; Ohishi, Kazue; Maruyama, Tadashi
2018-05-03
Measles virus (MV) causes an acute and highly devastating contagious disease in humans. Employing the crystal structures of three human receptors, signaling lymphocyte-activation molecule (SLAM), CD46, and Nectin-4, in complex with the measles virus hemagglutinin (MVH), we elucidated computationally the details of binding energies between the amino acid residues of MVH and those of the receptors with an ab initio fragment molecular orbital (FMO) method. The calculated inter-fragment interaction energies (IFIEs) revealed a number of significantly interacting amino acid residues of MVH that played essential roles in binding to the receptors. As predicted from previously reported experiments, some important amino-acid residues of MVH were shown to be common but others were specific to interactions with the three receptors. Particularly, some of the (non-polar) hydrophobic residues of MVH were found to be attractively interacting with multiple receptors, thus indicating the importance of the hydrophobic pocket for intermolecular interactions (especially in the case of Nectin-4). In contrast, the electrostatic interactions tended to be used for specific molecular recognition. Furthermore, we carried out FMO calculations for in silico experiments of amino acid mutations, finding reasonable agreements with virological experiments concerning the substitution effect of residues. Thus, the present study demonstrates that the electron-correlated FMO method is a powerful tool to search exhaustively for amino acid residues that contribute to interactions with receptor molecules. It is also applicable for designing inhibitors of MVH and engineered MVs for cancer therapy.
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Potential Energy Surfaces and Dynamics for Energetic Ionic Liquids
2012-04-09
advantage of such architectures12. Very recently, we have implemented the FMO method on the BG/ P system at Argonne National Laboratory, demonstrating that...Molecular Orbital Method”, J. Comp. Theoret. Chem., 6, 1 (2010). 4. T. Nagata, D . Fedorov, K. Kitaura, and M.S. Gordon, “A Combined Effective Fragment...Chem., 3, 177 (2007). 6. T. Nagata, D . Fedorov, K. Kitaura, and M.S. Gordon, “A Combined Effective Fragment Potential - Fragment Molecular Orbital
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Nirgude, M; Babu, B Kalyana; Shambhavi, Y; Singh, U M; Upadhyaya, H D; Kumar, Anil
2014-03-01
Finger millet (Eleusine coracana (L.) Gaertn), holds immense agricultural and economic importance for its high nutraceuticals quality. Finger millets seeds are rich source of calcium and its proteins are good source of essential amino acids. In the present study, we developed 36 EST-SSR primers for the opaque2 modifiers and 20 anchored-SSR primers for calcium transporters and calmodulin for analysis of the genetic diversity of 103 finger millet genotypes for grain protein and calcium contents. Out of the 36 opaque2 modifiers primers, 15 were found polymorphic and were used for the diversity analysis. The highest PIC value was observed with the primer FMO2E33 (0.26), while the lowest was observed FMO2E27 (0.023) with an average value of 0.17. The gene diversity was highest for the primer FMO2E33 (0.33), however it was lowest for FMO2E27 (0.024) at average value of 0.29. The percentage polymorphism shown by opaque2 modifiers primers was 68.23%. The diversity analysis by calcium transporters and calmodulin based anchored SSR loci revealed that the highest PIC was observed with the primer FMCA8 (0.30) and the lowest was observed for FMCA5 (0.023) with an average value of 0.18. The highest gene diversity was observed for primer FMCA8 (0.37), while lowest for FMCA5 (0.024) at an average of 0.21. The opaque2 modifiers specific EST-SSRs could able to differentiate the finger millet genotypes into high, medium and low protein containing genotypes. However, calcium dependent candidate gene based EST-SSRs could broadly differentiate the genotypes based on the calcium content with a few exceptions. A significant negative correlation between calcium and protein content was observed. The present study resulted in identification of highly polymorphic primers (FMO2E30, FMO2E33, FMO2-18 and FMO2-14) based on the parameters such as percentage of polymorphism, PIC values, gene diversity and number of alleles.
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Yamazaki, Miho; Shimizu, Makiko; Uno, Yasuhiro; Yamazaki, Hiroshi
2014-07-15
Liver microsomal flavin-containing monooxygenases (FMO, EC 1.14.13.8) 1 and 3 were functionally characterized in terms of expression levels and molecular catalytic capacities in human, cynomolgus monkey, rat, and minipig livers. Liver microsomal FMO3 in humans and monkeys and FMO1 and FMO3 in rats and minipigs could be determined immunochemically with commercially available anti-human FMO3 peptide antibodies or rat FMO1 peptide antibodies. With respect to FMO-dependent N-oxygenation of benzydamine and tozasertib and S-oxygenation of methimazole and sulindac sulfide activities, rat and minipig liver microsomes had high maximum velocity values (Vmax) and high catalytic efficiency (Vmax/Km, Michaelis constant) compared with those for human or monkey liver microsomes. Apparent Km values for recombinantly expressed rat FMO3-mediated N- and S-oxygenations were approximately 10-100-fold those of rat FMO1, although these enzymes had similar Vmax values. The mean catalytic efficiencies (Vmax/Km, 1.4 and 0.4 min(-1)μM(-1), respectively) of recombinant human and monkey FMO3 were higher than those of FMO1, whereas Vmax/Km values for rat and minipig FMO3 were low compared with those of FMO1. Minipig liver microsomal FMO1 efficiently catalyzed N- and S-oxygenation reactions; in addition, the minipig liver microsomal FMO1 concentration was higher than the levels in rats, humans, and monkeys. These results suggest that liver microsomal FMO1 could contribute to the relatively high FMO-mediated drug N- and S-oxygenation activities in rat and minipig liver microsomes and that lower expression of FMO1 in human and monkey livers could be a determinant factor for species differences in liver drug N- and S-oxygenation activities between experimental animals and humans. Copyright © 2014 Elsevier Inc. All rights reserved.
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Quantum descriptors for predictive toxicology of halogenated aliphatic hydrocarbons.
Trohalaki, S; Pachter, R
2003-04-01
In order to improve Quantitative Structure-Activity Relationships (QSARs) for halogenated aliphatics (HA) and to better understand the biophysical mechanism of toxic response to these ubiquitous chemicals, we employ improved quantum-mechanical descriptors to account for HA electrophilicity. We demonstrate that, unlike the lowest unoccupied molecular orbital energy, ELUMO, which was previously used as a descriptor, the electron affinity can be systematically improved by application of higher levels of theory. We also show that employing the reciprocal of ELUMO, which is more consistent with frontier molecular orbital (FMO) theory, improves the correlations with in vitro toxicity data. We offer explanations based on FMO theory for a result from our previous work, in which the LUMO energies of HA anions correlated surprisingly well with in vitro toxicity data. Additional descriptors are also suggested and interpreted in terms of the accepted biophysical mechanism of toxic response to HAs and new QSARs are derived for various chemical categories that compose the data set employed. These alternate descriptors provide important insight and could benefit other classes of compounds where the biophysical mechanism of toxic response involves dissociative attachment.
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Störmer, Elke; Roots, Ivar; Brockmöller, Jürgen
2000-01-01
Aims The role of flavin containing monooxygenases (FMO) on the disposition of many drugs has been insufficiently explored. In vitro and in vivo tests are required to study FMO activity in humans. Benzydamine (BZD) N-oxidation was evaluated as an index reaction for FMO as was the impact of genetic polymorphisms of FMO3 on activity. Methods BZD was incubated with human liver microsomes (HLM) and recombinant enzymes. Human liver samples were genotyped using PCR-RFLP. Results BZD N-oxide formation rates in HLM followed Michaelis-Menten kinetics (mean Km = 64.0 μm, mean Vmax = 6.9 nmol mg−1 protein min−1; n = 35). N-benzylimidazole, a nonspecific CYP inhibitor, and various CYP isoform selective inhibitors did not affect BZD N-oxidation. In contrast, formation of BZD N-oxide was almost abolished by heat treatment of microsomes in the absence of NADPH and strongly inhibited by methimazole, a competitive FMO inhibitor. Recombinant FMO3 and FMO1 (which is not expressed in human liver), but not FMO5, showed BZD N-oxidase activity. Respective Km values for FMO3 and FMO1 were 40.4 μm and 23.6 μm, and respective Vmax values for FMO3 and FMO1 were 29.1 and 40.8 nmol mg−1 protein min−1. Human liver samples (n = 35) were analysed for six known FMO3 polymorphisms. The variants I66M, P135L and E305X were not detected. Samples homozygous for the K158 variant showed significantly reduced vmax values (median 2.7 nmol mg−1 protein min−1) compared to the carriers of at least one wild type allele (median 6.2 nmol mg−1 protein min−1) (P<0.05, Mann–Whitney- U-test). The V257M and E308G substitutions had no effect on enzyme activity. Conclusions BZD N-oxidation in human liver is mainly catalysed by FMO3 and enzyme activity is affected by FMO3 genotype. BZD may be used as a model substrate for human liver FMO3 activity in vitro and may be further developed as an in vivo probe reflecting FMO3 activity. PMID:11136294
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Zhou, Wangda; Humphries, Helen; Neuhoff, Sibylle; Gardner, Iain; Masson, Eric; Al-Huniti, Nidal; Zhou, Diansong
2017-09-01
Itopride, a substrate of FMO3, has been used for the symptomatic treatment of various gastrointestinal disorders. Physiologically based pharmacokinetic (PBPK) modeling was applied to evaluate the impact of FMO3 polymorphism on itopride pharmacokinetics (PK). The Asian populations within the Simcyp simulator were updated to incorporate information on the frequency, activity and abundance of FMO3 enzyme with different phenotypes. A meta-analysis of relative enzyme activities suggested that FMO3 activity in subjects with homozygous Glu158Lys and Glu308Gly mutations (Lys158 and Gly308) in both alleles is ~47% lower than those carrying two wild-type FMO3 alleles. Individuals with homozygous Lys158 and Gly308 mutations account for about 5% of the total population in Asian populations. A CL int of 9 μl/min/pmol was optimised for itopride via a retrograde approach as human liver microsomal results would under-predict its clearance by ~7.9-fold. The developed itopride PBPK model was first verified with three additional clinical studies in Korean and Japanese subjects resulting in a predicted clearance of 52 to 69 l/h, which was comparable to those observed (55 to 88 l/h). The model was then applied to predict plasma concentration-time profiles of itopride in Chinese subjects with wild type or homozygous Lys158 and Gly308 FMO3 genotypes. The ratios of predicted to observed AUC of itopride in subjects with each genotype were 1.23 and 0.94, respectively. In addition, the results also suggested that for FMO3 metabolised drugs with a safety margin of 2 or more, proactive genotyping FMO3 to exclude subjects with homozygous Lys158/Gly308 alleles may not be necessary. Copyright © 2017 John Wiley & Sons, Ltd.
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Chen, Yao; Zane, Nicole R; Thakker, Dhiren R; Wang, Michael Zhuo
2016-07-01
Flavin-containing monooxygenases (FMOs) have a significant role in the metabolism of small molecule pharmaceuticals. Among the five human FMOs, FMO1, FMO3, and FMO5 are the most relevant to hepatic drug metabolism. Although age-dependent hepatic protein expression, based on immunoquantification, has been reported previously for FMO1 and FMO3, there is very little information on hepatic FMO5 protein expression. To overcome the limitations of immunoquantification, an ultra-performance liquid chromatography (UPLC)-multiple reaction monitoring (MRM)-based targeted quantitative proteomic method was developed and optimized for the quantification of FMO1, FMO3, and FMO5 in human liver microsomes (HLM). A post-in silico product ion screening process was incorporated to verify LC-MRM detection of potential signature peptides before their synthesis. The developed method was validated by correlating marker substrate activity and protein expression in a panel of adult individual donor HLM (age 39-67 years). The mean (range) protein expression of FMO3 and FMO5 was 46 (26-65) pmol/mg HLM protein and 27 (11.5-49) pmol/mg HLM protein, respectively. To demonstrate quantification of FMO1, a panel of fetal individual donor HLM (gestational age 14-20 weeks) was analyzed. The mean (range) FMO1 protein expression was 7.0 (4.9-9.7) pmol/mg HLM protein. Furthermore, the ontogenetic protein expression of FMO5 was evaluated in fetal, pediatric, and adult HLM. The quantification of FMO proteins also was compared using two different calibration standards, recombinant proteins versus synthetic signature peptides, to assess the ratio between holoprotein versus total protein. In conclusion, a UPLC-MRM-based targeted quantitative proteomic method has been developed for the quantification of FMO enzymes in HLM. Copyright © 2016 by The American Society for Pharmacology and Experimental Therapeutics.
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Chen, Yao; Zane, Nicole R.; Thakker, Dhiren R.
2016-01-01
Flavin-containing monooxygenases (FMOs) have a significant role in the metabolism of small molecule pharmaceuticals. Among the five human FMOs, FMO1, FMO3, and FMO5 are the most relevant to hepatic drug metabolism. Although age-dependent hepatic protein expression, based on immunoquantification, has been reported previously for FMO1 and FMO3, there is very little information on hepatic FMO5 protein expression. To overcome the limitations of immunoquantification, an ultra-performance liquid chromatography (UPLC)-multiple reaction monitoring (MRM)-based targeted quantitative proteomic method was developed and optimized for the quantification of FMO1, FMO3, and FMO5 in human liver microsomes (HLM). A post-in silico product ion screening process was incorporated to verify LC-MRM detection of potential signature peptides before their synthesis. The developed method was validated by correlating marker substrate activity and protein expression in a panel of adult individual donor HLM (age 39–67 years). The mean (range) protein expression of FMO3 and FMO5 was 46 (26–65) pmol/mg HLM protein and 27 (11.5–49) pmol/mg HLM protein, respectively. To demonstrate quantification of FMO1, a panel of fetal individual donor HLM (gestational age 14–20 weeks) was analyzed. The mean (range) FMO1 protein expression was 7.0 (4.9–9.7) pmol/mg HLM protein. Furthermore, the ontogenetic protein expression of FMO5 was evaluated in fetal, pediatric, and adult HLM. The quantification of FMO proteins also was compared using two different calibration standards, recombinant proteins versus synthetic signature peptides, to assess the ratio between holoprotein versus total protein. In conclusion, a UPLC-MRM-based targeted quantitative proteomic method has been developed for the quantification of FMO enzymes in HLM. PMID:26839369
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NASA Astrophysics Data System (ADS)
Salimifard, M.; Rad, A. Shokuhi; Mahanpoor, K.
2017-10-01
Density functional theory (DFT) using MPW1PW91 and B3LYP hybrid functionals was utilized for quantum-based investigations of three major sulfur compounds (H2S, SO2, and SO3) adsorption onto fullerene-like Ga12N12 nanocluster. All chemicals showed high chemisorption with the order of SO3>SO2>>H2S. Results of charge analysis showed that during adsorption, transfer of charge is from H2S to nanocluster while reverse direction of charge transfer is found for SO2 and SO3 molecules. Partial dissociation is found for adsorbates especially for SO2 and SO3 molecules. Results of thermochemistry analysis show negative values for enthalpy and Gibbs free energy of adsorption, confirming exothermic spontaneous process. Analysis of frontier molecular orbital (FMO) showed important role of orbital hybridizing towards formation of new bonds upon adsorption. As a result, we introduce Ga12N12 nanocluster as a strong adsorbent for sulfur compounds.
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C. elegans flavin-containing monooxygenase-4 is essential for osmoregulation in hypotonic stress
Hirani, Nisha; Westenberg, Marcel; Seed, Paul T.; Petalcorin, Mark I. R.; Dolphin, Colin T.
2016-01-01
ABSTRACT Studies in Caenorhabditis elegans have revealed osmoregulatory systems engaged when worms experience hypertonic conditions, but less is known about measures employed when faced with hypotonic stress. Inactivation of fmo-4, which encodes flavin-containing monooxygenase-4, results in dramatic hypoosmotic hypersensitivity; worms are unable to prevent overwhelming water influx and swell rapidly, finally rupturing due to high internal hydrostatic pressure. fmo-4 is expressed prominently in hypodermis, duct and pore cells but is excluded from the excretory cell. Thus, FMO-4 plays a crucial osmoregulatory role by promoting clearance of excess water that enters during hypotonicity, perhaps by synthesizing an osmolyte that acts to establish an osmotic gradient from excretory cell to duct and pore cells. C. elegans FMO-4 contains a C-terminal extension conserved in all nematode FMO-4s. The coincidently numbered human FMO4 also contains an extended C-terminus with features similar to those of FMO-4. Although these shared sequence characteristics suggest potential orthology, human FMO4 was unable to rescue the fmo-4 osmoregulatory defect. Intriguingly, however, mammalian FMO4 is expressed predominantly in the kidney – an appropriate site if it too is, or once was, involved in osmoregulation. PMID:27010030
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Woo, Patrick C. Y.; Lau, Susanna K. P.; Wong, Beatrice H. L.; Fan, Rachel Y. Y.; Wong, Annette Y. P.; Zhang, Anna J. X.; Wu, Ying; Choi, Garnet K. Y.; Li, Kenneth S. M.; Hui, Janet; Wang, Ming; Zheng, Bo-Jian; Chan, K. H.; Yuen, Kwok-Yung
2012-01-01
We describe the discovery and isolation of a paramyxovirus, feline morbillivirus (FmoPV), from domestic cat (Felis catus). FmoPV RNA was detected in 56 (12.3%) of 457 stray cats (53 urine, four rectal swabs, and one blood sample) by RT-PCR. Complete genome sequencing of three FmoPV strains showed genome sizes of 16,050 bases, the largest among morbilliviruses, because of unusually long 5′ trailer sequences of 400 nt. FmoPV possesses identical gene contents (3′-N-P/V/C-M-F-H-L-5′) and is phylogenetically clustered with other morbilliviruses. IgG against FmoPV N protein was positive in 49 sera (76.7%) of 56 RT-PCR–positive cats, but 78 (19.4%) of 401 RT-PCR–negative cats (P < 0.0001) by Western blot. FmoPV was isolated from CRFK feline kidney cells, causing cytopathic effects with cell rounding, detachment, lysis, and syncytia formation. FmoPV could also replicate in subsequent passages in primate Vero E6 cells. Infected cell lines exhibited finely granular and diffuse cytoplasmic fluorescence on immunostaining for FmoPV N protein. Electron microscopy showed enveloped virus with typical “herringbone” appearance of helical N in paramyxoviruses. Histological examination of necropsy tissues in two FmoPV-positive cats revealed interstitial inflammatory infiltrate and tubular degeneration/necrosis in kidneys, with decreased cauxin expression in degenerated tubular epithelial cells, compatible with tubulointerstitial nephritis (TIN). Immunohistochemical staining revealed FmoPV N protein-positive renal tubular cells and mononuclear cells in lymph nodes. A case-control study showed the presence of TIN in seven of 12 cats with FmoPV infection, but only two of 15 cats without FmoPV infection (P < 0.05), suggesting an association between FmoPV and TIN. PMID:22431644
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Govindasamy, P; Gunasekaran, S
2015-01-01
In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4000-50 cm(-1) and 4000-450 cm(-1) respectively for 4-(6-methoxynaphthalen-2-yl) butan-2-one (abbreviated as 4MNBO) molecule. Theoretical calculations were performed by density functional theory (DFT/B3LYP) method using 6-311G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and calculated wavenumber value of most of the fundamentals were very small. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The UV-Vis spectrum was recorded in the methanol solution. The energy, wavelength and oscillator's strength were calculated by Time Dependent Density Functional Theory (TD-DFT) and matched to the experimental findings. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Thermodynamic properties of 4MNBO at different temperature have been calculated. The molecular electrostatic potential surface (MESP) and Frontier molecular orbital's (FMO's) analysis were investigated using theoretical calculations. Copyright © 2015 Elsevier B.V. All rights reserved.
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Effects of FMO3 Polymorphisms on Pharmacokinetics of Sulindac in Chinese Healthy Male Volunteers
Tang, Yong-Jun; Hu, Kai; Liu, Zhi; Chen, Yao; Ouyang, Dong-Sheng; Zhou, Hong-Hao
2017-01-01
Sulindac is a nonsteroidal anti-inflammatory drug, which is clinically used for the ailments of various inflammations. This study investigated the allele frequencies of FMO3 E158K and E308G and evaluated the influences of these two genetic polymorphisms on the pharmacokinetics of sulindac and its metabolites in Chinese healthy male volunteers. Eight FMO3 wild-type (FMO3 HHDD) subjects and seven FMO3 homozygotes E158K and E308G mutant (FMO3 hhdd) subjects were recruited from 247 healthy male volunteers genotyped by PCR-RFLP method. The plasma concentrations of sulindac, sulindac sulfide, and sulindac sulfone were determined by UPLC, while the pharmacokinetic parameters of the two different FMO3 genotypes were compared with each other. The frequencies of FMO3 E158K and E308G were 20.3% and 20.1%, respectively, which were in line with Hardy-Weinberg equilibrium (D′ = 0.977, r2 = 0.944). The mean values of Cmax, AUC0–24, and AUC0–∞ of sulindac were significantly higher in FMO3 hhdd group than those of FMO3 HHDD group (P < 0.05), while the pharmacokinetic parameters except Tmax of sulindac sulfide and sulindac sulfone showed no statistical difference between the two groups. The two FMO3 mutants were in close linkage disequilibrium and might play an important role in the pharmacokinetics of sulindac in Chinese healthy male volunteers. PMID:28331852
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Transient trimethylaminuria related to menstruation
Shimizu, Makiko; Cashman, John R; Yamazaki, Hiroshi
2007-01-01
Background Trimethylaminuria, or fish odor syndrome, includes a transient or mild malodor caused by an excessive amount of malodorous trimethylamine as a result of body secretions. Herein, we describe data to support the proposal that menses can be an additional factor causing transient trimethylaminuria in self-reported subjects suffering from malodor and even in healthy women harboring functionally active flavin-containing monooxygenase 3 (FMO3). Methods FMO3 metabolic capacity (conversion of trimethylamine to trimethylamine N-oxide) was defined as the urinary ratio of trimethylamine N-oxide to total trimethylamine. Results Self-reported Case (A) that was homozygous for inactive Arg500stop FMO3, showed decreased metabolic capacity of FMO3 (i.e., ~10% the unaffected metabolic capacity) during 120 days of observation. For Case (B) that was homozygous for common [Glu158Lys; Glu308Gly] FMO3 polymorphisms, metabolic capacity of FMO3 was almost ~90%, except for a few days surrounding menstruation showing < 40% metabolic capacity. In comparison, three healthy control subjects that harbored heterozygous polymorphisms for [Glu158Lys; Glu308Gly] FMO3 or homozygous for wild FMO3 showed normal (> 90%) metabolic capacity, however, on days around menstruation the FMO3 metabolic capacity was decreased to ~60–70%. Conclusion Together, these results indicate that abnormal FMO3 capacity is caused by menstruation particularly in the presence, in homozygous form, of mild genetic variants such as [Glu158Lys; Glu308Gly] that cause a reduced FMO3 function. PMID:17257434
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Hepatic Flavin-Containing Monooxygenase 3 Enzyme Suppressed by Type 1 Allergy-Produced Nitric Oxide.
Tanino, Tadatoshi; Bando, Toru; Komada, Akira; Nojiri, Yukie; Okada, Yuna; Ueda, Yukari; Sakurai, Eiichi
2017-11-01
Flavin-containing monooxygenases (FMOs) are major mammalian non-cytochrome P450 oxidative enzymes. T helper 2 cell-activated allergic diseases produce excess levels of nitric oxide (NO) that modify the functions of proteins. However, it remains unclear whether allergy-induced NO affects the pharmacokinetics of drugs metabolized by FMOs. This study investigated alterations of hepatic microsomal FMO1 and FMO3 activities in type 1 allergic mice and further examined the interaction of FMO1 and FMO3 with allergy-induced NO. Imipramine (IMP; FMO1 substrate) N- oxidation activity was not altered in allergic mice with high serum NO and immunoglobulin E levels. At 7 days after primary sensitization (PS7) or secondary sensitization (SS7), benzydamine (BDZ; FMO1 and FMO3 substrate) N- oxygenation was significantly decreased to 70% of individual controls. The expression levels of FMO1 and FMO3 proteins were not significantly changed in the sensitized mice. Hepatic inducible NO synthase (iNOS) mRNA level increased 5-fold and 15-fold in PS7 and SS7 mice, respectively, and hepatic tumor necrosis factor- α levels were greatly enhanced. When a selective iNOS inhibitor was injected into allergic mice, serum NO levels and BDZ N- oxygenation activity returned to control levels. NO directly suppressed BDZ N- oxygenation, which was probably related to FMO3-dependent metabolism in comparison with IMP N- oxidation. In hepatic microsomes from PS7 and SS7 mice, the suppression of BDZ N- oxygenation was restored by ascorbate. Therefore, type 1 allergic mice had differentially suppressed FMO3-dependent BDZ N- oxygenation. The suppression of FMO3 metabolism related to reversible S- nitrosyl modifications of iNOS-derived NO. NO is expected to alter FMO3-metabolic capacity-limited drug pharmacokinetics in humans. Copyright © 2017 by The American Society for Pharmacology and Experimental Therapeutics.
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Zhang, Tian-Xiao; Saccone, Nancy L; Bierut, Laura J; Rice, John P
2017-04-01
Smoking is a leading cause of preventable death. Early studies based on samples of twins have linked the lifetime smoking practices to genetic predisposition. The flavin-containing monooxygenase (FMO) protein family consists of a group of enzymes that metabolize drugs and xenobiotics. Both FMO1 and FMO3 were potentially susceptible genes for nicotine metabolism process. In this study, we investigated the potential of FMO genes to confer risk of nicotine dependence via deep targeted sequencing in 2,820 study subjects comprising 1,583 nicotine dependents and 1,237 controls from European American and African American. Specifically, we focused on the two genomic segments including FMO1 , FMO3 , and pseudo gene FMO6P , and aimed to investigate the potential association between FMO genes and nicotine dependence. Both common and low-frequency/rare variants were analyzed using different algorithms. The potential functional significance of SNPs with association signal was investigated with relevant bioinformatics tools. We identified different clusters of significant common variants in European (with most significant SNP rs6674596, p = .0004, OR = 0.67, MAF_EA = 0.14, FMO1 ) and African Americans (with the most significant SNP rs6608453, p = .001, OR = 0.64, MAF_AA = 0.1, FMO6P ). No significant signals were identified through haplotype-based analyses. Gene network investigation indicated that both FMO1 and FMO3 have a strong relation with a variety of genes belonging to CYP gene families (with combined score greater than 0.9). Most of the significant variants identified were SNPs located within intron regions or with unknown functional significance, indicating a need for future work to understand the underlying functional significance of these signals. Our findings indicated significant association between FMO genes and nicotine dependence. Replications of our findings in other ethnic groups were needed in the future. Most of the significant variants identified were SNPs located within intronic regions or with unknown functional significance, indicating a need for future work to understand the underlying functional significance of these signals.
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Decker, Andrea; Rohde, Jan-Uwe; Klinker, Eric J.; Wong, Shaun D.; Que, Lawrence; Solomon, Edward I.
2008-01-01
High valent FeIV=O species are key intermediates in the catalytic cycles of many mononuclear non-heme iron enzymes and have been structurally defined in model systems. Variable temperature magnetic circular dichroism (VT-MCD) spectroscopy has been used to evaluate the electronic structures and in particular the Fe-O bonds of three FeIV=O (S=1) model complexes, [FeIV(O)(TMC)(NCMe)]2+, [FeIV(O)(TMC)(OC(O)CF3)]+, and [FeIV(O)(N4Py)]2+. These complexes are characterized by their strong and covalent Fe-O π-bonds. The MCD spectra show a vibronic progression in the non-bonding → π* excited state, providing the Fe-O stretching frequency and the Fe-O bond length in this excited state and quantifying the π-contribution to the total Fe-O bond. Correlation of these experimental data to reactivity shows that the [FeIV(O)(N4Py)]2+ complex, with the highest reactivity towards hydrogen-atom abstraction among the three, has the strongest Fe-O π-bond. Density Functional calculations were correlated to the data and support the experimental analysis. The strength and covalency of the Fe-O π-bond result in high oxygen character in the important frontier molecular orbitals (FMOs) for this reaction, the unoccupied β-spin d(xz/yz) orbitals, and activates these for electrophilic attack. An extension to biologically relevant FeIV=O (S=2) enzyme intermediates shows that these can perform electrophilic attack reactions along the same mechanistic pathway (π-FMO pathway) with similar reactivity, but also have an additional reaction channel involving the unoccupied α-spin d(z2) orbital (σ-FMO pathway). These studies experimentally probe the FMOs involved in the reactivity of FeIV=O (S=1) model complexes resulting in a detailed understanding of the Fe-O bond and its contributions to reactivity. PMID:18052249
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Yoshioka, Akio; Fukuzawa, Kaori; Mochizuki, Yuji; Yamashita, Katsumi; Nakano, Tatsuya; Okiyama, Yoshio; Nobusawa, Eri; Nakajima, Katsuhisa; Tanaka, Shigenori
2011-09-01
Ab initio electronic-state calculations for influenza virus hemagglutinin (HA) trimer complexed with Fab antibody were performed on the basis of the fragment molecular orbital (FMO) method at the second and third-order Møller-Plesset (MP2 and MP3) perturbation levels. For the protein complex containing 2351 residues and 36,160 atoms, the inter-fragment interaction energies (IFIEs) were evaluated to illustrate the effective interactions between all the pairs of amino acid residues. By analyzing the calculated data on the IFIEs, we first discussed the interactions and their fluctuations between multiple domains contained in the trimer complex. Next, by combining the IFIE data between the Fab antibody and each residue in the HA antigen with experimental data on the hemadsorption activity of HA mutants, we proposed a protocol to predict probable mutations in HA. The proposed protocol based on the FMO-MP2.5 calculation can explain the historical facts concerning the actual mutations after the emergence of A/Hong Kong/1/68 influenza virus with subtype H3N2, and thus provides a useful methodology to enumerate those residue sites likely to mutate in the future. Copyright © 2011 Elsevier Inc. All rights reserved.
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Adaptations in Electronic Structure Calculations in Heterogeneous Environments
DOE Office of Scientific and Technical Information (OSTI.GOV)
Talamudupula, Sai
Modern quantum chemistry deals with electronic structure calculations of unprecedented complexity and accuracy. They demand full power of high-performance computing and must be in tune with the given architecture for superior e ciency. To make such applications resourceaware, it is desirable to enable their static and dynamic adaptations using some external software (middleware), which may monitor both system availability and application needs, rather than mix science with system-related calls inside the application. The present work investigates scienti c application interlinking with middleware based on the example of the computational chemistry package GAMESS and middleware NICAN. The existing synchronous model ismore » limited by the possible delays due to the middleware processing time under the sustainable runtime system conditions. Proposed asynchronous and hybrid models aim at overcoming this limitation. When linked with NICAN, the fragment molecular orbital (FMO) method is capable of adapting statically and dynamically its fragment scheduling policy based on the computing platform conditions. Signi cant execution time and throughput gains have been obtained due to such static adaptations when the compute nodes have very di erent core counts. Dynamic adaptations are based on the main memory availability at run time. NICAN prompts FMO to postpone scheduling certain fragments, if there is not enough memory for their immediate execution. Hence, FMO may be able to complete the calculations whereas without such adaptations it aborts.« less
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Removal of arsenic from groundwater using low cost ferruginous manganese ore.
Chakravarty, S; Dureja, V; Bhattacharyya, G; Maity, S; Bhattacharjee, S
2002-02-01
A low cost ferruginous manganese ore (FMO) has been studied for the removal of arsenic from groundwater. The major mineral phases present in the FMO are pyrolusite and goethite. The studied FMO can adsorb both AS(III) and As(V) without any pre-treatment, adsorption of As(III) being stronger than that of As(V). Both As(II) and As(V) are adsorbed by the FMO in the pH range of 2-8. Once adsorbed, arsenic does not get desorbed even on varying the pH in the range of 2-8. Presence of bivalent cations, namely, Ni2+, Co2+ Mg2+ enhances the adsorption capability of the FMO. The FMO has been successfully used for the removal of arsenic from six real groundwater samples containing arsenic in the range of 0.04-0.18 ppm. Arsenic removals are almost 100% in all the cases. The cost of the FMO is about 50-56 US$ per metric tonne.
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Molecular design of donor-acceptor dyes for efficient dye-sensitized solar cells I: a DFT study.
El-Shishtawy, Reda M; Asiri, Abdullah M; Aziz, Saadullah G; Elroby, Shaaban A K
2014-06-01
Dye-sensitized solar cells (DSSCs) have drawn great attention as low cost and high performance alternatives to conventional photovoltaic devices. The molecular design presented in this work is based on the use of pyran type dyes as donor based on frontier molecular orbitals (FMO) and theoretical UV-visible spectra in combination with squaraine type dyes as an acceptor. Density functional theory has been used to investigate several derivatives of pyran type dyes for a better dye design based on optimization of absorption, regeneration, and recombination processes in gas phase. The frontier molecular orbital (FMO) of the HOMO and LUMO energy levels plays an important role in the efficiency of DSSCs. These energies contribute to the generation of exciton, charge transfer, dissociation and exciton recombination. The computations of the geometries and electronic structures for the predicted dyes were performed using the B3LYP/6-31+G** level of theory. The FMO energies (EHOMO, ELUMO) of the studied dyes are calculated and analyzed in the terms of the UV-visible absorption spectra, which have been examined using time-dependent density functional theory (TD-DFT) techniques. This study examined absorption properties of pyran based on theoretical UV-visible absorption spectra, with comparisons between TD-DFT using B3LYP, PBE, and TPSSH functionals with 6-31+G (d) and 6-311++G** basis sets. The results provide a valuable guide for the design of donor-acceptor (D-A) dyes with high molar absorptivity and current conversion in DSSCs. The theoretical results indicated 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran dye (D2-Me) can be effectively used as a donor dye for DSSCs. This dye has a low energy gap by itself and a high energy gap with squaraine acceptor type dye, the design that reduces the recombination and improves the photocurrent generation in solar cell.
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Shimizu, Makiko; Shiraishi, Arisa; Sato, Ayumi; Nagashima, Satomi; Yamazaki, Hiroshi
2015-02-01
Human flavin-containing monooxygenase 3 (FMO3) in the liver catalyzes a variety of oxygenations of nitrogen- and sulfur-containing medicines and xenobiotic substances. Because of growing interest in drug interactions mediated by polymorphic FMO3, benzydamine N-oxygenation by human FMO3 was investigated as a model reaction. Among the 41 compounds tested, trimethylamine, methimazole, itopride, and tozasertib (50 μM) suppressed benzydamine N-oxygenation at a substrate concentration of 50 μM by approximately 50% after co-incubation. Suppression of N-oxygenation of benzydamine, trimethylamine, itopride, and tozasertib and S-oxygenation of methimazole and sulindac sulfide after co-incubation with the other five of these six substrates was compared using FMO3 proteins recombinantly expressed in bacterial membranes. Apparent competitive inhibition by methimazole (0-50 μM) of sulindac sulfide S-oxygenation was observed with FMO3 proteins. Sulindac sulfide S-oxygenation activity of Arg205Cys variant FMO3 protein was likely to be suppressed more by methimazole than wild-type or Val257Met variant FMO3 protein was. These results suggest that genetic polymorphism in the human FMO3 gene may lead to changes of drug interactions for N- or S-oxygenations of xenobiotics and endogenous substances and that a probe battery system of benzydamine N-oxygenation and sulindac sulfide S-oxygenation activities is recommended to clarify the drug interactions mediated by FMO3. Copyright © 2014 The Japanese Society for the Study of Xenobiotics. Published by Elsevier Ltd. All rights reserved.
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NASA Astrophysics Data System (ADS)
Uludağ, Nesimi; Serdaroğlu, Goncagul; Yinanc, Abdullah
2018-06-01
In this study, we performed a novel synthesis of the octahydropyrido[3,2-c]carbazole derivative 6 from 1 in five steps with a 34% overall yield. We also developed a unique compound 2 by a cyclization reaction from the cyanoethylation of compound 1, which is an intermediate step in the synthesis of Aspidospermidine. The parent compound of Aspidospermidine alkaloids, comprise a large family of diverse structures. As a result, we obtained octahydropyrido[3,2-c]carbazole (6)and the proposed method may be applicable to other alkaloids. All quantum chemical calculations of the cis-4a-Ethyl-1-(2-hydroxyethyl)-2,3,4,4a,5,6,7,11c-octahydro-1H-pyrido[3,2-c]carbazole have been performed with the DFT/B3LYP and HF methods by using the Gaussian 09W software package. The most stable conformer obtained from the Potential Energy Surface (PES) scan analysis at the B3LYP/6-31G** level of theory in the gas phase was used as the starting structure of the title compound to further computational analysis. The Natural Bond Orbital (NBO) and NLO analyses were performed to evaluate the intra-molecular interactions contributing to the molecular stability and to predict the optical properties of the title compound, respectively. Gauge-Independent Atomic Orbital (GIAO) approach was used to determine the 1H and 1C NMR chemical shifts of the title compound by subtracting the shielding constants of TMS at both methods. The calculated vibrational frequencies of the title compound were assigned by using the VEDA program and were scaled down by using the scaling factor 0.9668 for B3LYP/6-311++G(d, p) and 0.9050 for HF/6-311++G(d, p) to improve the calculated vibrational frequencies. The FMO (frontier molecular orbital) analysis was evaluated to predict the chemical and physical properties of the title compound and the HOMO, LUMO, and MEP diagrams were visualized by GaussView 4.1 program to present the reactive site of the title compound.
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Bushueva, Olga; Solodilova, Maria; Churnosov, Mikhail; Ivanov, Vladimir; Polonikov, Alexey
2014-01-01
Gene encoding flavin-containing monooxygenase 3 (FMO3), a microsomal antioxidant defense enzyme, has been suggested to contribute to essential hypertension (EH). The present study was designed to investigate whether common functional polymorphism E158K (rs2266782) of the FMO3 gene is associated with EH susceptibility in a Russian population. A total of 2 995 unrelated subjects from Kursk (1 362 EH patients and 843 healthy controls) and Belgorod (357 EH patients and 422 population controls) regions of Central Russia were recruited for this study. DNA samples from all study participants were genotyped for the FMO3 gene polymorphism through PCR followed by RFLP analysis. We found that the polymorphism E158K is associated with increased risk of essential hypertension in both discovery population from Kursk region (OR 1.36 95% CI 1.09–1.69, P = 0.01) and replication population from Belgorod region (OR 1.54 95% CI 1.07–1.89, P = 0.02) after adjustment for gender and age using logistic regression analysis. Further analysis showed that the increased hypertension risk in carriers of genotype 158KK gene occurred in cigarette smokers, whereas nonsmoker carriers of this genotype did not show the disease risk. This is the first study reporting the association of the FMO3 gene polymorphism and the risk of essential hypertension. PMID:25243081
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Rodríguez-Fuentes, Gabriela; Coburn, Cary; Currás-Collazo, Margarita; Guillén, Gabriel; Schlenk, Daniel
2010-01-01
Flavin-containing monooxigenases (FMOs) are a polymorphic family of drug and pesticide metabolizing enzymes, found in the smooth endoplasmatic reticulum that catalyze the oxidation of soft nucleophilic heteroatom substances to their respective oxides. Previous studies in euryhaline fishes have indicated induction of FMO expression and activity in vivo under hyperosmotic conditions. In this study we evaluated the effect of hypersaline conditions in rat kidney. Male Sprague–Dawley rats were injected intraperitoneal with 3.5 M NaCl at a doses ranging from 0.3 cm3/100 g to 0.6 cm3/100 g in two separate treatments. Three hours after injection, FMO activities and FMO1 protein was examined in the first experiment, and the expression of FMO1 mRNA was measured in the second experiment from kidneys after treatment with NaCl. A positive significant correlation was found between FMO1 protein expression and plasma osmolarity (p < 0.05, r = 0.6193). Methyl-p-tolyl sulfide oxidase showed a statistically significant increase in FMO activity, and a positive correlation was observed between plasma osmolarity and production of FMO1-derived (R)-methyl-p-tolyl sulfoxide (p < 0.05, r = 0.6736). Expression of FMO1 mRNA was also positively correlated with plasma osmolality (p < 0.05, r = 0.8428). Similar to studies in fish, these results suggest that expression and activities of FMOs may be influenced by hyperosmotic conditions in the kidney of rats. PMID:19429252
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Govindarasu, K; Kavitha, E
2014-12-10
The Fourier transform infrared (4000-400cm(-1)) and Fourier transform Raman (3500-50cm(-1)) spectra of 4-Chloro-dl-phenylalanine (4CLPA) were recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational wavenumbers were investigated with the help of density functional theory (DFT) method using B3LYP/6-31G(d,p) as basis set. The observed vibrational wavenumbers were compared with the calculated results. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. Predicted electronic absorption spectra from TD-DFT calculation have been analyzed comparing with the UV-Vis (200-800nm) spectrum. The effects of chlorine and ethylene group substituent in benzene ring in the vibrational wavenumbers have been analyzed. The HOMO-LUMO energy gap explains the charge interaction taking place within the molecule. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of 4CLPA were calculated. The Chemical reactivity and chemical potential of 4CLPA is calculated. In addition, molecular electrostatic potential (MEP), frontier molecular orbital (FMO) analysis were investigated using theoretical calculations. Published by Elsevier B.V.
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Mariappan, G; Sundaraganesan, N; Manoharan, S
2012-11-01
In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of anticancer drug of rosmarinic acid. The optimized molecular structure, atomic charges, vibrational frequencies, natural bond orbital analysis and ultraviolet-visible spectral interpretation of rosmarinic acid have been studied by performing HF and DFT/B3LYP/6-31G(d,p) level of theory. The FT-IR (solid and solution phase), FT-Raman (solid phase) spectra were recorded in the region 4000-400 and 3500-50 cm(-1), respectively. The UV-Visible absorption spectra of the compound that dissolved in ethanol were recorded in the range of 200-800 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2012 Elsevier B.V. All rights reserved.
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NASA Astrophysics Data System (ADS)
Çatıkkaş, Berna; Aktan, Ebru; Yalçın, Ergin
2016-08-01
This work deals with the optimized molecular structure, vibrational spectra, nonlinear optic (NLO) and frontier molecule orbital (FMO) properties of 1-Methyl-2-phenyl-3-(1,3,4-thiadiazol-2-yldiazenyl)-1H-indole (MPI) by quantum chemical calculations. The Fourier transform infrared (FT-MIR and FT-FIR) and Raman spectra of 1-Methyl-2-phenyl-3-(1,3,4-thiadiazol-2-yldiazenyl)-1H-indole (MPI) were recorded in the region (4000-400 cm-1 and 400-30 cm-1) and (3200-92 cm-1), respectively. The analysis and complete vibrational assignments of the fundamental modes of the MPI molecule were carried out by using the observed FT-IR and FT-Raman data and calculated Total Energy Distribution (TED) according to Scaled Quantum Mechanics procedure. The calculated geometrical parameters of the MPI molecule are in agreement with the obtained values from XRD studies. On the other hand, the difference between the scaled and observed wavenumber values of the most of the fundamentals are very small. 1H NMR and 13C NMR chemical shift values, and energy gap between LUMO-HOMO and molecular electrostatic potential (MEP) were investigated by using density functional theory (B3LYP) methods. UV/Visible spectra and λ maximum absorption values, the oscillator strengths in the chloroform, methanol and DMSO solvation in combination with different basis sets were calculated by using the time-dependent density functional theory (TD-DFT). Additionally, the predicted nonlinear optical (NLO) properties of the MPI are quite greater than that of urea at the B3LYP/6-31++G(d,p) level.
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Computational Insights into Binding of Bisphosphates to Farnesyl Pyrophosphate Synthase
Ohno, K; Mori, K; Orita, M; Takeuchi, M
2011-01-01
Bisphosphonates (BPs) are the most widely used and effective treatment for osteoporosis and Paget's disease. Non-nitrogen containing BPs (non-N-BPs), namely etidronate, clodronate, tiludronate, as well as nitrogen-containing BPs (N-BPs), namely pamidronate, alendronate, ibandronate, risedronate, zoledronate and minodronate have been launched on the market to date. N-BPs act by inhibiting the enzyme farnesyl pyrophosphate synthase (FPPS), and several crystal structures of complexes between FPPS and N-BPs have been revealed. Understanding the physical basis of the binding between protein and small molecules is an important goal in both medicinal chemistry and structural biology. In this review, we analyze in detail the energetic basis of molecular recognition between FPPS and N-BPs. First, we summarize the interactions between ligands and proteins observed in N-BPs-FPPS complexes in the Protein Data Bank (PDB). Second, we present an interaction energy analysis on the basis of full quantum mechanical calculation of FPPS and N-BP complexes using the fragment molecular orbital (FMO) method. The FMO result revealed that not only hydrogen bond and electrostatic interaction but also CH-O and π-π interaction with FPPS are important for N-BP’s potency. Third, we describe a binding site analysis of FPPS on the basis of the inhomogeneous solvation theory which, by clustering the results from an explicit solvent molecular dynamics simulation (MD), is capable of describing the entropic and enthalpic contributions to the free energies of individual hydration sites. Finally, we also discuss the structure-activity relationship (SAR) of the series of minodronate derivatives. PMID:21110804
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Quantum transport in the FMO photosynthetic light-harvesting complex.
Karafyllidis, Ioannis G
2017-06-01
The very high light-harvesting efficiency of natural photosynthetic systems in conjunction with recent experiments, which showed quantum-coherent energy transfer in photosynthetic complexes, raised questions regarding the presence of non-trivial quantum effects in photosynthesis. Grover quantum search, quantum walks, and entanglement have been investigated as possible effects that lead to this efficiency. Here we explain the near-unit photosynthetic efficiency without invoking non-trivial quantum effects. Instead, we use non-equilibrium Green's functions, a mesoscopic method used to study transport in nano-conductors to compute the transmission function of the Fenna-Matthews-Olson (FMO) complex using an experimentally derived exciton Hamiltonian. The chlorosome antenna and the reaction center play the role of input and output contacts, connected to the FMO complex. We show that there are two channels for which the transmission is almost unity. Our analysis also revealed a dephasing-driven regulation mechanism that maintains the efficiency in the presence of varying dephasing potentials.
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NASA Astrophysics Data System (ADS)
Morgan, Sarah E.; Cole, Daniel J.; Chin, Alex W.
2016-11-01
Collective protein modes are expected to be important for facilitating energy transfer in the Fenna-Matthews-Olson (FMO) complex of photosynthetic green sulphur bacteria, however to date little work has focussed on the microscopic details of these vibrations. The nonlinear network model (NNM) provides a computationally inexpensive approach to studying vibrational modes at the microscopic level in large protein structures, whilst incorporating anharmonicity in the inter-residue interactions which can influence protein dynamics. We apply the NNM to the entire trimeric FMO complex and find evidence for the existence of nonlinear discrete breather modes. These modes tend to transfer energy to the highly connected core pigments, potentially opening up alternative excitation energy transfer routes through their influence on pigment properties. Incorporating localised modes based on these discrete breathers in the optical spectra calculations for FMO using ab initio site energies and excitonic couplings can substantially improve their agreement with experimental results.
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Joo, Jeongmin; Wu, Zhexue; Lee, Boram; Shon, Jong Cheol; Lee, Taeho; Lee, In-Kyu; Sim, Taebo; Kim, Kyung-Hee; Kim, Nam Doo; Kim, Seong Heon; Liu, Kwang-Hyeon
2015-04-01
GSK5182 (4-[(Z)-1-[4-(2-dimethylaminoethyloxy)phenyl]-hydroxy-2-phenylpent-1-enyl]phenol) is a specific inverse agonist for estrogen-related receptor γ, a member of the orphan nuclear receptor family that has important functions in development and homeostasis. This study was performed to elucidate the metabolites of GSK5182 and to characterize the enzymes involved in its metabolism. Incubation of human liver microsomes with GSK5182 in the presence of NADPH resulted in the formation of three metabolites, M1, M2 and M3. M1 and M3 were identified as N-desmethyl-GSK5182 and GSK5182 N-oxide, respectively, on the basis of liquid chromatography-tandem mass spectrometric (LC-MS/MS) analysis. M2 was suggested to be hydroxy-GSK5182 through interpretation of its MS/MS fragmentation pattern. In addition, the specific cytochrome P450 (P450) and flavin-containing monooxygenase (FMO) isoforms responsible for GSK5182 oxidation to the three metabolites were identified using a combination of correlation analysis, chemical inhibition in human liver microsomes and metabolism by expressed recombinant P450 and FMO isoforms. GSK5182 N-demethylation and hydroxylation is mainly mediated by CYP3A4, whereas FMO1 and FMO3 contribute to the formation of GSK5182 N-oxide from GSK5182. The present data will be useful for understanding the pharmacokinetics and drug interactions of GSK5182 in vivo. Copyright © 2014 John Wiley & Sons, Ltd.
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Bartsch, Michael; Gobbato, Enrico; Bednarek, Pawel; Debey, Svenja; Schultze, Joachim L.; Bautor, Jaqueline; Parker, Jane E.
2006-01-01
Arabidopsis thaliana ENHANCED DISEASE SUSCEPTIBILITY1 (EDS1) controls defense activation and programmed cell death conditioned by intracellular Toll-related immune receptors that recognize specific pathogen effectors. EDS1 is also needed for basal resistance to invasive pathogens by restricting the progression of disease. In both responses, EDS1, assisted by its interacting partner, PHYTOALEXIN-DEFICIENT4 (PAD4), regulates accumulation of the phenolic defense molecule salicylic acid (SA) and other as yet unidentified signal intermediates. An Arabidopsis whole genome microarray experiment was designed to identify genes whose expression depends on EDS1 and PAD4, irrespective of local SA accumulation, and potential candidates of an SA-independent branch of EDS1 defense were found. We define two new immune regulators through analysis of corresponding Arabidopsis loss-of-function insertion mutants. FLAVIN-DEPENDENT MONOOXYGENASE1 (FMO1) positively regulates the EDS1 pathway, and one member (NUDT7) of a family of cytosolic Nudix hydrolases exerts negative control of EDS1 signaling. Analysis of fmo1 and nudt7 mutants alone or in combination with sid2-1, a mutation that severely depletes pathogen-induced SA production, points to SA-independent functions of FMO1 and NUDT7 in EDS1-conditioned disease resistance and cell death. We find instead that SA antagonizes initiation of cell death and stunting of growth in nudt7 mutants. PMID:16531493
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Molecular structure and vibrational spectra of Irinotecan: a density functional theoretical study.
Chinna Babu, P; Sundaraganesan, N; Sudha, S; Aroulmoji, V; Murano, E
2012-12-01
The solid phase FTIR and FT-Raman spectra of Irinotecan have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d) as basis set. The vibrational frequencies were calculated for Irinotecan by DFT method and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. The infrared spectrum was also simulated from the calculated intensities. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2012 Elsevier B.V. All rights reserved.
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NASA Astrophysics Data System (ADS)
Mariappan, G.; Sundaraganesan, N.; Manoharan, S.
2012-09-01
The FT-Raman and FT-Infrared spectra of solid Apigenin sample were measured in order to elucidate the spectroscopic properties of title molecule in the spectral range of 3500-50 cm-1 and 4000-400 cm-1, respectively. The recorded FT-IR and FT-Raman spectral measurements favor the calculated (by B3LYP/6-31G(d,p) method) structural parameters which are further supported by spectral simulation. Additional support is given by the collected 1H and 13C NMR spectra recorded with the sample dissolved in DMSO. The predicted chemical shifts at the B3LYP/6-31G(d) level obtained using the Gauge-Invariant Atomic Orbitals (GIAO) method with and without inclusion of solvent using the Polarizable Continuum Model (PCM). By using TD-DFT method, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and the experimental one is determined. The UV-visible absorption spectra of the compound that dissolved in Ethanol, Methanol and DMSO were recorded in the range of 800-200 nm. The formation of hydrogen bond and the most possible interaction are explained using natural bond orbital (NBO) analysis. In addition, the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and atomic charges of the title compound were investigated using theoretical calculations. The results are discussed herein and compared with similar molecules whenever appropriate.
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Electrochemical sensor with flavin-containing monooxygenase for triethylamine solution.
Saito, Hirokazu; Shirai, Takeshi; Kudo, Hiroyuki; Mitsubayashi, Kohji
2008-06-01
A bioelectronic sensor for triethylamine (TEA) was developed with a flavin-containing monooxygenase type 3 (FMO-3). The TEA biosensor consisted of a Clark-type dissolved-oxygen electrode and an FMO-3 immobilized membrane. The FMO-3 solution was mixed with a poly(vinyl alcohol) containing stilbazolium groups (PVA-SbQ), coated on to the dialysis membrane, and the membrane was irradiated with a fluorescent light to immobilize the enzyme. In order to amplify the biosensor output, a substrate regeneration cycle, obtained by coupling the monooxygenase with L-ascorbic acid (AsA) as reducing reagent system, was applied. The effect of pH on the determination of TEA was studied. The maximum response was achieved at pH >9.0. A drop of the phosphate buffer solution with the AsA was put on the sensing area of the oxygen electrode, and the FMO-3 immobilized membrane was placed on the oxygen electrode and covered with a supporting Nylon mesh net which was secured with a silicone O-ring. A measurement system for TEA solution was constructed using the FMO-3 biosensor, a personal computer, a computer-controlled potentiostat, and an A/D converter. The FMO-3 biosensor was used to measure TEA solution from 0.5 to 4.0 mmol L(-1) with 10.0 mmol L(-1) AsA. The biosensor also had good reproducibility, for example a 6.31% coefficient of variation for five measurements, and the output current was maintained over a few hours. In order to improve the selectivity of the TEA biosensor, three type of biosensor with FMO isomer types 1, 3, and 5 were constructed and used to measure nitrogen and sulfur compounds. The outputs of the isomer biosensors indicated individual patterns for each sample solution. The selectivity of TEA biosensor would be improved, and determination of sulfur and nitrogen compounds would be possible, by using the different output of biosensors prepared from different FMO isomers.
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NASA Astrophysics Data System (ADS)
Bhattacharya, Labanya; Sahu, Sridhar
2018-05-01
Two different oligomers, containing methyl substituted Benzodithiophene (BDT) as donor unit, fluorinated thiophene as the π-bridge unit and two different kinds of acceptors based on fluorinated benzothiadiazole, fluorinated benzoselenadiazole units are designed for bulk heterojunction (BHJ) organic solar cell (OSC). The ground and excited state properties of those donor-π-acceptor-π-donor (D-π-A-π-D) oligomeric configurations are characterized via density functional (DFT) and time dependent density functional theory (TD-DFT). The parameters such as dipole moment (ρ), chemical potential (µ), electronegativity (χ), frontier molecular orbital (FMO) analysis, HOMO-LUMO gap, open circuit voltage (Voc) and driving force (ΔE) are calculated to analyze geometrical, electronic structural, quantum chemical and photovoltaic properties of the compounds. In addition, optical absorption spectra are also presented for the optical characterization of the compounds.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Wu Jianlan; Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139; Liu Fan
2012-11-07
Following the calculation of optimal energy transfer in thermal environment in our first paper [J. L. Wu, F. Liu, Y. Shen, J. S. Cao, and R. J. Silbey, New J. Phys. 12, 105012 (2010)], full quantum dynamics and leading-order 'classical' hopping kinetics are compared in the seven-site Fenna-Matthews-Olson (FMO) protein complex. The difference between these two dynamic descriptions is due to higher-order quantum corrections. Two thermal bath models, classical white noise (the Haken-Strobl-Reineker (HSR) model) and quantum Debye model, are considered. In the seven-site FMO model, we observe that higher-order corrections lead to negligible changes in the trapping time ormore » in energy transfer efficiency around the optimal and physiological conditions (2% in the HSR model and 0.1% in the quantum Debye model for the initial site at BChl 1). However, using the concept of integrated flux, we can identify significant differences in branching probabilities of the energy transfer network between hopping kinetics and quantum dynamics (26% in the HSR model and 32% in the quantum Debye model for the initial site at BChl 1). This observation indicates that the quantum coherence can significantly change the distribution of energy transfer pathways in the flux network with the efficiency nearly the same. The quantum-classical comparison of the average trapping time with the removal of the bottleneck site, BChl 4, demonstrates the robustness of the efficient energy transfer by the mechanism of multi-site quantum coherence. To reconcile with the latest eight-site FMO model which is also investigated in the third paper [J. Moix, J. L. Wu, P. F. Huo, D. F. Coker, and J. S. Cao, J. Phys. Chem. Lett. 2, 3045 (2011)], the quantum-classical comparison with the flux network analysis is summarized in Appendix C. The eight-site FMO model yields similar trapping time and network structure as the seven-site FMO model but leads to a more disperse distribution of energy transfer pathways.« less
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Eng, Heather; Sharma, Raman; Wolford, Angela; Di, Li; Ruggeri, Roger B; Buckbinder, Leonard; Conn, Edward L; Dalvie, Deepak K; Kalgutkar, Amit S
2016-08-01
N1-Substituted-6-arylthiouracils, represented by compound 1 [6-(2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one], are a novel class of selective irreversible inhibitors of human myeloperoxidase. The present account is a summary of our in vitro studies on the facile oxidative desulfurization in compound 1 to a cyclic ether metabolite M1 [5-(2,4-dimethoxyphenyl)-2,3-dihydro-7H-oxazolo[3,2-a]pyrimidin-7-one] in NADPH-supplemented rats (t1/2 [half-life = mean ± S.D.] = 8.6 ± 0.4 minutes) and dog liver microsomes (t1/2 = 11.2 ± 0.4 minutes), but not in human liver microsomes (t1/2 > 120 minutes). The in vitro metabolic instability also manifested in moderate-to-high plasma clearances of the parent compound in rats and dogs with significant concentrations of M1 detected in circulation. Mild heat deactivation of liver microsomes or coincubation with the flavin-containing monooxygenase (FMO) inhibitor imipramine significantly diminished M1 formation. In contrast, oxidative metabolism of compound 1 to M1 was not inhibited by the pan cytochrome P450 inactivator 1-aminobenzotriazole. Incubations with recombinant FMO isoforms (FMO1, FMO3, and FMO5) revealed that FMO1 principally catalyzed the conversion of compound 1 to M1. FMO1 is not expressed in adult human liver, which rationalizes the species difference in oxidative desulfurization. Oxidation by FMO1 followed Michaelis-Menten kinetics with Michaelis-Menten constant, maximum rate of oxidative desulfurization, and intrinsic clearance values of 209 μM, 20.4 nmol/min/mg protein, and 82.7 μl/min/mg protein, respectively. Addition of excess glutathione essentially eliminated the conversion of compound 1 to M1 in NADPH-supplemented rat and dog liver microsomes, which suggests that the initial FMO1-mediated S-oxygenation of compound 1 yields a sulfenic acid intermediate capable of redox cycling to the parent compound in a glutathione-dependent fashion or undergoing further oxidation to a more electrophilic sulfinic acid species that is trapped intramolecularly by the pendant alcohol motif in compound 1. Copyright © 2016 by The American Society for Pharmacology and Experimental Therapeutics.
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Zhou, Li-Ping; Tan, Zhi-Rong; Chen, Hao; Guo, Dong; Chen, Yao; Huang, Wei-Hua; Wang, Lian-Sheng; Zhang, Guo-Gang
2014-11-01
Itopride is an effective gastroprokinetic agent mainly used for the treatment of functional dyspepsia. Flavin-containing monooxygenase 3 (FMO3) has been confirmed to be the key enzyme involved in the main itopride metabolic pathway. We investigated whether the FMO3 genotypes can affect itopride metabolism in Chinese healthy volunteers. Twelve healthy volunteers who had been genotyped for FMO3 gene were selected to participate in our study. Volunteers were given 50 mg itopride orally and then blood samples were collected from 0 to 24 h. The plasma concentrations of itopride and itopride N-oxide were determined by HPLC-MS/MS method. Itopride and itopride N-oxide both exhibit FMO3 genotype-dependent pharmacokinetic profiles. The area under the plasma concentration-time curve (AUC) of itopride increased by 127.82 ± 41.99 % (P < 0.001) and the AUC of itopride N-oxide decreased by 30.30 ± 25.70 % (P < 0.05) in homozygous FMO3 hhdd subjects (n = 6) compared with the HHDD group (n = 6). The CL/F value was lower in the hhdd group than that in the HHDD group (36.60 ± 7.06 vs. 80.20 ± 15.34 L/h, P < 0.001). But no significant differences in t1/2 value and tmax of itopride and itopride N-oxide were observed between these two genotypes. The FMO3 allele can significantly affect the metabolism of itopride. The pharmacokinetic parameters of both itopride and itopride N-oxide were significantly different between these two genotypes.
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Yoshimoto, Naoko; Onuma, Misato; Mizuno, Shinya; Sugino, Yuka; Nakabayashi, Ryo; Imai, Shinsuke; Tsuneyoshi, Tadamitsu; Sumi, Shin-ichiro; Saito, Kazuki
2015-09-01
S-Alk(en)yl-l-cysteine sulfoxides are cysteine-derived secondary metabolites highly accumulated in the genus Allium. Despite pharmaceutical importance, the enzymes that contribute to the biosynthesis of S-alk-(en)yl-l-cysteine sulfoxides in Allium plants remain largely unknown. Here, we report the identification of a flavin-containing monooxygenase, AsFMO1, in garlic (Allium sativum), which is responsible for the S-oxygenation reaction in the biosynthesis of S-allyl-l-cysteine sulfoxide (alliin). Recombinant AsFMO1 protein catalyzed the stereoselective S-oxygenation of S-allyl-l-cysteine to nearly exclusively yield (RC SS )-S-allylcysteine sulfoxide, which has identical stereochemistry to the major natural form of alliin in garlic. The S-oxygenation reaction catalyzed by AsFMO1 was dependent on the presence of nicotinamide adenine dinucleotide phosphate (NADPH) and flavin adenine dinucleotide (FAD), consistent with other known flavin-containing monooxygenases. AsFMO1 preferred S-allyl-l-cysteine to γ-glutamyl-S-allyl-l-cysteine as the S-oxygenation substrate, suggesting that in garlic, the S-oxygenation of alliin biosynthetic intermediates primarily occurs after deglutamylation. The transient expression of green fluorescent protein (GFP) fusion proteins indicated that AsFMO1 is localized in the cytosol. AsFMO1 mRNA was accumulated in storage leaves of pre-emergent nearly sprouting bulbs, and in various tissues of sprouted bulbs with green foliage leaves. Taken together, our results suggest that AsFMO1 functions as an S-allyl-l-cysteine S-oxygenase, and contributes to the production of alliin both through the conversion of stored γ-glutamyl-S-allyl-l-cysteine to alliin in storage leaves during sprouting and through the de novo biosynthesis of alliin in green foliage leaves. © 2015 The Authors The Plant Journal © 2015 John Wiley & Sons Ltd.
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The role of CH/π interactions in the high affinity binding of streptavidin and biotin.
Ozawa, Motoyasu; Ozawa, Tomonaga; Nishio, Motohiro; Ueda, Kazuyoshi
2017-08-01
The streptavidin-biotin complex has an extraordinarily high affinity (Ka: 10 15 mol -1 ) and contains one of the strongest non-covalent interactions known. This strong interaction is widely used in biological tools, including for affinity tags, detection, and immobilization of proteins. Although hydrogen bond networks and hydrophobic interactions have been proposed to explain this high affinity, the reasons for it remain poorly understood. Inspired by the deceased affinity of biotin observed for point mutations of streptavidin at tryptophan residues, we hypothesized that a CH/π interaction may also contribute to the strong interaction between streptavidin and biotin. CH/π interactions were explored and analyzed at the biotin-binding site and at the interface of the subunits by the fragment molecular orbital method (FMO) and extended applications: PIEDA and FMO4. The results show that CH/π interactions are involved in the high affinity for biotin at the binding site of streptavidin. We further suggest that the involvement of CH/π interactions at the subunit interfaces and an extended CH/π network play more critical roles in determining the high affinity, rather than involvement at the binding site. Copyright © 2017 Elsevier Inc. All rights reserved.
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Martínez-Cifuentes, Maximiliano; Weiss-López, Boris; Araya-Maturana, Ramiro
2016-12-02
In this work, a computational study of a series of N -substitued-4-piperidones curcumin analogues is presented. The molecular structure of the neutral molecules and their radical anions, as well as their reactivity, are investigated. N -substituents include methyl and benzyl groups, while substituents on the aromatic rings cover electron-donor and electron-acceptor groups. Substitutions at the nitrogen atom do not significantly affect the geometry and frontier molecular orbitals (FMO) energies of these molecules. On the other hand, substituents on the aromatic rings modify the distribution of FMO. In addition, they influence the capability of these molecules to attach an additional electron, which was studied through adiabatic (AEA) and vertical electron affinities (VEA), as well as vertical detachment energy (VDE). To study electrophilic properties of these structures, local reactivity indices, such as Fukui ( f ⁺) and Parr ( P ⁺) functions, were calculated, and show the influence of the aromatic rings substituents on the reactivity of α,β-unsaturated ketones towards nucleophilic attack. This study has potential implications for the design of curcumin analogues based on a 4-piperidone core with desired reactivity.
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Pedersen, Marie Østergaard; Borch, Jonas; Højrup, Peter; Cox, Raymond P; Miller, Mette
2006-09-01
Green sulfur bacteria possess two external light-harvesting antenna systems, the chlorosome and the FMO protein, which participate in a sequential energy transfer to the reaction centers embedded in the cytoplasmic membrane. However, little is known about the physical interaction between these two antenna systems. We have studied the interaction between the major chlorosome protein, CsmA, and the FMO protein in Chlorobium tepidum using surface plasmon resonance (SPR). Our results show an interaction between the FMO protein and an immobilized synthetic peptide corresponding to 17 amino acids at the C terminal of CsmA. This interaction is dependent on the presence of a motif comprising six amino acids that are highly conserved in all the currently available CsmA protein sequences.
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NASA Astrophysics Data System (ADS)
Ghasemian, Motaleb; Kakanejadifard, Ali; Karami, Tahereh
2016-11-01
The azo-azomethine dyes with a different substitution have been designed from the reaction of 4,4‧-diaminodiphenyl sulfone with 2-hydroxy-5-(aryldiazenyl)benzaldehyde. The compounds have been characterized by elemental analysis, Mass, IR, UV-Vis, TGA-DTA and NMR spectroscopy. The solvatochromism behaviors, effects of substitution and pH on the electronic absorption spectra of dyes were evaluated. The in vitro antimicrobial activities were also screened for their potential for antibiotic activities by broth micro dilution method. Also, the optimum molecular geometries, molecular electrostatic potential (MEP), nucleus-independent chemical shift (NICS) and frontier molecular orbitals (FMO), vibrational spectra (IR) and electronic absorption (UV-Vis) spectra of the title compounds have been investigated with the help of DFT and TDDFT methods with 6-311 ++G(d,p) basis sets and PCM calculations. The results of the calculations show excellent agreement with the experimental value.
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NASA Astrophysics Data System (ADS)
Karakurt, Tuncay; Tahtaci, Hakan; Subasi, Nuriye Tuna; Er, Mustafa; Ağar, Erbil
2016-12-01
In this study our purpose is that, synthesis and characterization of compounds containing the aldehyde and thiosemicarbazone groups and comparison of the theoretical results with the experimental results. The structures of all synthesized compounds were elucidated by IR, 1H NMR, 13C NMR, elemental analyses techniques. The structure of compound (4) (C9H8N4O2S) was also elucidated by X-ray diffraction analysis. In addition, the theoretical IR spectrum, 1H NMR and 13C NMR chemical shift values, frontier molecular orbital values (FMO) of these molecules were analyzed by using Becke-3- Lee-Yang-Parr (B3LYP) method with LanL2DZ basis set. Finally, molecular docking studies were performed on synthesized compounds using the 4DKI beta-lactam protein structure to determine the potential binding mode of inhibitors.
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Ijarotimi, Oluwole S; Adeoti, Oluwole A; Ariyo, Oluwaseun
2013-01-01
Moringa oleifera seeds were processed as raw M. oleifera (RMO), germinated M. oleifera (GMO), and fermented M. oleifera (FMO), and were evaluated for proximate, minerals, amino acids, fatty acids, phytochemicals/antinutrients, and functional properties. Protein content of GMO (23.69 ± 0.11 g/100 g) was higher than FMO (21.15 ± 0.08 g/100 g) and that of RMO (18.86 ± 0.09 g/100 g) (P < 0.05), respectively. Energy value of FMO (465.32 ± 0.48 kcal) was higher than GMO (438.62 ± 0.12 kcal) and that of RMO (409.04 ± 1.61 kcal), respectively. Mineral contents in GMO were significantly higher in iron, sodium, potassium, magnesium, and copper, while FMO were higher in calcium, phosphorus, and magnesium, and both were significantly lower than those in RMO (P < 0.05). Total essential amino acids (TEAAs) in FMO (31.07 mg/g crude protein) were higher than in GMO (26.52 mg/g crude protein), and were higher than that in RMO (23.56 mg/g crude protein). Linoleic acid (58.79 ± 0.02–62.05 ± 0.01 g/100 g) and behenic acid (0.13 ± 0.00–0.20 ± 0.06 g/100 g) were the predominant and least fatty acids, respectively. Phytochemical/antinutrient compositions in FMO samples were significantly lower than GMO, and both were significantly lower when compared with RMO samples (P < 0.05). The bulk density (pack and loose), foaming capacity, swelling capacity, and water absorption capacity (WAC) of FMO were significantly higher than those of GMO, and there was no significant difference between GMO and RMO samples. The study established that fermentation processing methods increased the protein content, essential amino acid, and polyunsaturated fatty acid profiles, and reduced antinutrient compositions of M. oleifera seed than germination processing techniques; hence, fermentation techniques should be encouraged in processing moringa seeds in food processing. PMID:24804056
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Flavin-containing monooxygenase 3 (FMO3) role in busulphan metabolic pathway
Terelius, Ylva; Abedi-Valugerdi, Manuchehr; Naughton, Seán; Saghafian, Maryam; Moshfegh, Ali; Mattsson, Jonas; Potácová, Zuzana; Hassan, Moustapha
2017-01-01
Busulphan (Bu) is an alkylating agent used in the conditioning regimen prior to hematopoietic stem cell transplantation (HSCT). Bu is extensively metabolized in the liver via conjugations with glutathione to form the intermediate metabolite (sulfonium ion) which subsequently is degraded to tetrahydrothiophene (THT). THT was reported to be oxidized forming THT-1-oxide that is further oxidized to sulfolane and finally 3-hydroxysulfolane. However, the underlying mechanisms for the formation of these metabolites remain poorly understood. In the present study, we performed in vitro and in vivo investigations to elucidate the involvement of flavin-containing monooxygenase-3 (FMO3) and cytochrome P450 enzymes (CYPs) in Bu metabolic pathway. Rapid clearance of THT was observed when incubated with human liver microsomes. Furthermore, among different recombinant microsomal enzymes, the highest intrinsic clearance for THT was obtained via FMO3 followed by several CYPs including 2B6, 2C8, 2C9, 2C19, 2E1 and 3A4. In Bu- or THT-treated mice, inhibition of FMO3 by phenylthiourea significantly suppressed the clearance of both Bu and THT. Moreover, the simultaneous administration of a high dose of THT (200μmol/kg) to Bu-treated mice reduced the clearance of Bu. Consistently, in patients undergoing HSCT, repeated administration of Bu resulted in a significant up-regulation of FMO3 and glutathione-S-transfrase -1 (GSTA1) genes. Finally, in a Bu-treated patient, additional treatment with voriconazole (an antimycotic drug known as an FMO3-substrate) significantly altered the Bu clearance. In conclusion, we demonstrate for the first time that FMO3 along with CYPs contribute a major part in busulphan metabolic pathway and certainly can affect its kinetics. The present results have high clinical impact. Furthermore, these findings might be important for reducing the treatment-related toxicity of Bu, through avoiding interaction with other concomitant used drugs during conditioning and hence improving the clinical outcomes of HSCT. PMID:29121650
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Flavin-containing monooxygenase 3 (FMO3) role in busulphan metabolic pathway.
El-Serafi, Ibrahim; Terelius, Ylva; Abedi-Valugerdi, Manuchehr; Naughton, Seán; Saghafian, Maryam; Moshfegh, Ali; Mattsson, Jonas; Potácová, Zuzana; Hassan, Moustapha
2017-01-01
Busulphan (Bu) is an alkylating agent used in the conditioning regimen prior to hematopoietic stem cell transplantation (HSCT). Bu is extensively metabolized in the liver via conjugations with glutathione to form the intermediate metabolite (sulfonium ion) which subsequently is degraded to tetrahydrothiophene (THT). THT was reported to be oxidized forming THT-1-oxide that is further oxidized to sulfolane and finally 3-hydroxysulfolane. However, the underlying mechanisms for the formation of these metabolites remain poorly understood. In the present study, we performed in vitro and in vivo investigations to elucidate the involvement of flavin-containing monooxygenase-3 (FMO3) and cytochrome P450 enzymes (CYPs) in Bu metabolic pathway. Rapid clearance of THT was observed when incubated with human liver microsomes. Furthermore, among different recombinant microsomal enzymes, the highest intrinsic clearance for THT was obtained via FMO3 followed by several CYPs including 2B6, 2C8, 2C9, 2C19, 2E1 and 3A4. In Bu- or THT-treated mice, inhibition of FMO3 by phenylthiourea significantly suppressed the clearance of both Bu and THT. Moreover, the simultaneous administration of a high dose of THT (200μmol/kg) to Bu-treated mice reduced the clearance of Bu. Consistently, in patients undergoing HSCT, repeated administration of Bu resulted in a significant up-regulation of FMO3 and glutathione-S-transfrase -1 (GSTA1) genes. Finally, in a Bu-treated patient, additional treatment with voriconazole (an antimycotic drug known as an FMO3-substrate) significantly altered the Bu clearance. In conclusion, we demonstrate for the first time that FMO3 along with CYPs contribute a major part in busulphan metabolic pathway and certainly can affect its kinetics. The present results have high clinical impact. Furthermore, these findings might be important for reducing the treatment-related toxicity of Bu, through avoiding interaction with other concomitant used drugs during conditioning and hence improving the clinical outcomes of HSCT.
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Diagnosis and management of trimethylaminuria (FMO3 deficiency) in children.
Chalmers, R A; Bain, M D; Michelakakis, H; Zschocke, J; Iles, R A
2006-02-01
Persistent trimethylaminuria in children is caused by autosomal recessively inherited impairment of hepatic trimethylamine (TMA) oxidation due to deficiency of flavin monooxygenase 3 (FMO3) secondary to mutations in the FMO3 gene. Trimethylaminuria or 'fish odour syndrome' is due to excessive excretion into body fluids and breath of TMA derived from the enterobacterial metabolism of dietary precursors. The disorder is present from birth but becomes apparent as foods containing high amounts of choline or of trimethylamine N-oxide (TMAO) from marine (sea or saltwater) fish are introduced into the diet. In our experience, trimethylaminuria (FMO3 deficiency) in children is rare. We have compared the dynamics and diagnostic efficacy of choline loading with marine fish meals in six children with trimethylaminuria. Loading with a marine fish meal provides a simple and acceptable method for confirmation of diagnosis of suspected trimethylaminuria in children, with the effects being cleared more quickly than with a choline load test. However, oral loading with choline bitartrate allows estimation of residual oxidative capacity in vivo and is a useful adjunct to molecular studies. Patients homozygous for the 'common' P153L mutation in the FMO3 gene showed virtual complete lack of residual TMA N-oxidative capacity, consistent with a nonfunctional or absent FMO3 enzyme, whereas a patient with the M82T mutation showed some residual oxidative capacity. A patient compound heterozygous for two novel mutations, G193E and R483T, showed considerable residual N-oxidative capacity. A further patient, heterozygous for two novel sequence variations in the FMO3 gene, consistently showed malodour and elevated urinary TMA/TMAO ratios under basal conditions but a negative response to both choline and marine fish meal loading. Comparison of the effects of administration of antibiotics (metronidazole, amoxicillin, neomycin) on gut bacterial production of trimethylamine from choline showed they all reduced TMA production to a limited extent, with neomycin being most effective. 'Best-practice' diagnostic and treatment guidelines are summarized.
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Catucci, Gianluca; Polignano, Isabelle; Cusumano, Debora; Medana, Claudio; Gilardi, Gianfranco; Sadeghi, Sheila J
2017-04-01
Human hepatic flavin-containing monooxygenase 3 is a phase I drug-metabolizing enzyme that is responsible for the oxidation of a variety of drugs and xenobiotics. This work reports on a high throughput rapid colorimetric assay for the screening of substrates or inhibitors of this enzyme. The method is based on the competition of two substrates for access to the active site of hFMO3 whereby the enzymatic product of the first drug converts nitro-5-thiobenzoate (TNB, yellow) to 5,5'-dithiobis (2-nitrobenzoate) (DTNB, colourless). Upon addition of a competing substrate, the amount of detected DNTB is decreased. The assay is validated testing three known substrates of hFMO3, namely benzydamine, tozasertib and tamoxifen. The latter drugs resulted in 41%-55% inhibition. In addition, two other drugs also classified as doping drugs, selegiline and clomiphene, were selected based on their chemical structure similarity to known substrates of hFMO3. These drugs showed 21% and 60% inhibition in the colorimetric assay and therefore were proven to be hFMO3 substrates. LC-MS was used to confirm their N-oxide products. Further characterisation of these newly identified hFMO3 substrates was performed determining their K m and k cat values that resulted to be 314 μM and 1.4 min -1 for selegiline and, 18 μM and 0.1 min -1 for clomiphene. This method paves the way for a rapid automated high throughput screening of nitrogen-containing compounds as substrates/inhibitors of hFMO3. Copyright © 2017 Elsevier Inc. All rights reserved.
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Fennema, Diede; Phillips, Ian R.
2016-01-01
Flavin-containing monooxygenase 3 (FMO3) is known primarily as an enzyme involved in the metabolism of therapeutic drugs. On a daily basis, however, we are exposed to one of the most abundant substrates of the enzyme trimethylamine (TMA), which is released from various dietary components by the action of gut bacteria. FMO3 converts the odorous TMA to nonodorous TMA N-oxide (TMAO), which is excreted in urine. Impaired FMO3 activity gives rise to the inherited disorder primary trimethylaminuria (TMAU). Affected individuals cannot produce TMAO and, consequently, excrete large amounts of TMA. A dysbiosis in gut bacteria can give rise to secondary TMAU. Recently, there has been much interest in FMO3 and its catalytic product, TMAO, because TMAO has been implicated in various conditions affecting health, including cardiovascular disease, reverse cholesterol transport, and glucose and lipid homeostasis. In this review, we consider the dietary components that can give rise to TMA, the gut bacteria involved in the production of TMA from dietary precursors, the metabolic reactions by which bacteria produce and use TMA, and the enzymes that catalyze the reactions. Also included is information on bacteria that produce TMA in the oral cavity and vagina, two key microbiome niches that can influence health. Finally, we discuss the importance of the TMA/TMAO microbiome-host axis in health and disease, considering factors that affect bacterial production and host metabolism of TMA, the involvement of TMAO and FMO3 in disease, and the implications of the host-microbiome axis for management of TMAU. PMID:27190056
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NASA Astrophysics Data System (ADS)
Bharty, M. K.; Dani, R. K.; Kushawaha, S. K.; Prakash, Om; Singh, Ranjan K.; Sharma, V. K.; Kharwar, R. N.; Singh, N. K.
2015-06-01
Two new compounds N‧-[bis(methylsulfanyl) methylene]-2-hydroxybenzohydrazide {Hbmshb (1)} and N‧-(4-methoxy benzoyl)-hydrazinecarbodithioic acid ethyl ester {H2mbhce (2)} have been synthesized and characterized with the aid of elemental analyses, IR, NMR and single crystal X-ray diffraction data. Compounds 1 and 2 crystallize in orthorhombic and monoclinic systems with space group Pna21 and P21/n, respectively. Inter and intra molecular hydrogen bonding link two molecules and provide linear chain structure. In addition to this, compound 2 is stabilized by CH⋯π and NH⋯π interactions. Molecular geometry from X-ray analysis, geometry optimization, charge distribution, bond analysis, frontier molecular orbital (FMO) analysis and non-linear optical (NLO) effects have been performed using the density functional theory (DFT) with the B3LYP functional. The bioefficacy of compounds has been examined against the growth of bacteria to evaluate their anti-microbial potential. Compounds 1 and 2 are thermally stable and show NLO behaviour better than the urea crystal.
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NASA Astrophysics Data System (ADS)
Shahid, Muhammad; Salim, Muhammad; Khalid, Muhammad; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Braga, Ataualpa Albert Carmo
2018-06-01
In this study, Sulfadiazine-Ortho-Vanillin Schiff base namely (E)-4-((2-hydroxy-3-methoxybenzylidene)amino)sbnd N-(pyrimidin-2-yl)benzene-sulfonamide (BS) was synthesized. Chemical characterization and computational studies using different techniques like XRD, FT-IR, UV-Vis, NBO, FMO, and MEP have been employed. Density functional theory (DFT) calculations have been performed at M06-2X/6-311 + G(d,p) level of theory to obtain optimized geometry and vibrational wave numbers for (E)-4-((2-hydroxy-3-methoxybenzylidene)amino)sbnd N-(pyrimidin-2-yl)benzene-sulfonamide (BS). The DFT optimized geometry supports the experimental XRD parameters. Frontier molecular orbital (FMO) energies and molecular electrostatic potential (MEP) surfaces have been executed at M06-2X/6-311 + G(d,p) level of theory. NBO analysis has been carried out at M06-2X/6-311 + G(d,p) level which not only discovered the hyper conjugative interactions and stability in title molecule but also reconfirmed the existence of Nsbnd H⋯N hydrogen bonds between the dimer. The findings of small EHOMO-ELUMO gap shows less hardness and larger softness values which suggested the bioactiveness of the title molecule. Finally, the effect of solvent on nonlinear optical (NLO) properties has been executed using M06-2X level of theory and 6-311 + G (d,p) basis set. The solvent polarity enhanced the NLO response from 3.62 × 10-30 esu to 4.66 × 10-30 esu indicating the considerable NLO character hence in general may have potential applications in the development of non-linear optical materials.
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Luo, Shengzhan D.; Baker, Bruce S.
2015-01-01
“Regulatory evolution,” that is, changes in a gene’s expression pattern through changes at its regulatory sequence, rather than changes at the coding sequence of the gene or changes of the upstream transcription factors, has been increasingly recognized as a pervasive evolution mechanism. Many somatic sexually dimorphic features of Drosophila melanogaster are the results of gene expression regulated by the doublesex (dsx) gene, which encodes sex-specific transcription factors (DSXF in females and DSXM in males). Rapid changes in such sexually dimorphic features are likely a result of changes at the regulatory sequence of the target genes. We focused on the Flavin-containing monooxygenase-2 (Fmo-2) gene, a likely direct dsx target, to elucidate how sexually dimorphic expression and its evolution are brought about. We found that dsx is deployed to regulate the Fmo-2 transcription both in the midgut and in fat body cells of the spermatheca (a female-specific tissue), through a canonical DSX-binding site in the Fmo-2 regulatory sequence. In the melanogaster group, Fmo-2 transcription in the midgut has evolved rapidly, in contrast to the conserved spermathecal transcription. We identified two cis-regulatory modules (CRM-p and CRM-d) that direct sexually monomorphic or dimorphic Fmo-2 transcription, respectively, in the midguts of these species. Changes of Fmo-2 transcription in the midgut from sexually dimorphic to sexually monomorphic in some species are caused by the loss of CRM-d function, but not the loss of the canonical DSX-binding site. Thus, conferring transcriptional regulation on a CRM level allows the regulation to evolve rapidly in one tissue while evading evolutionary constraints posed by other tissues. PMID:25675536
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Leoni, Claudia; Buratti, Franca M.; Testai, Emanuela
Although fenthion (FEN) is widely used as a broad spectrum insecticide on various crops in many countries, very scant data are available on its biotransformation in humans. In this study the in vitro human hepatic FEN biotransformation was characterized, identifying the relative contributions of cytochrome P450 (CYPs) and/or flavin-containing monooxygenase (FMOs) by using single c-DNA expressed human enzymes, human liver microsomes and cytosol and CYP/FMO-specific inhibitors. Two major metabolites, FEN-sulfoxide and FEN-oxon (FOX), are formed by some CYPs although at very different levels, depending on the relative CYP hepatic content. Formation of further oxidation products and the reduction of FEN-sulfoxidemore » back to FEN by the cytosolic aldehyde oxidase enzyme were ruled out. Comparing intrinsic clearance values, FOX formation seemed to be favored and at low FEN concentrations CYP2B6 and 1A2 are mainly involved in its formation. At higher levels, a more widespread CYP involvement was evident, as in the case of FEN-sulfoxide, although a higher efficiency of CYP2C family was suggested. Hepatic FMOs were able to catalyze only sulfoxide formation, but at low FEN concentrations hepatic FEN sulfoxidation is predominantly P450-driven. Indeed, the contribution of the hepatic isoforms FMO{sub 3} and FMO{sub 5} was generally negligible, although at high FEN concentrations FMO's showed activities comparable to the active CYPs, accounting for up to 30% of total sulfoxidation. Recombinant FMO{sub 1} showed the highest efficiency with respect to CYPs and the other FMOs, but it is not expressed in the adult human liver. This suggests that FMO{sub 1}-catalysed sulfoxidation may represent the major extra-hepatic pathway of FEN biotransformation.« less
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Petriello, Michael C; Hoffman, Jessie B; Sunkara, Manjula; Wahlang, Banrida; Perkins, Jordan T; Morris, Andrew J; Hennig, Bernhard
2016-01-01
The etiology of cardiovascular disease (CVD) is impacted by multiple modifiable and non-modifiable risk factors including dietary choices, genetic predisposition, and environmental exposures. However, mechanisms linking diet, exposure to pollutants, and CVD risk are largely unclear. Recent studies identified a strong link between plasma levels of nutrient-derived Trimethylamine N-oxide (TMAO) and coronary artery disease. Dietary precursors of TMAO include carnitine and phosphatidylcholine, which are abundant in animal-derived foods. Dioxin-like pollutants can upregulate a critical enzyme responsible for TMAO formation, hepatic flavin containing monooxygenase 3 (FMO3), but a link between dioxin-like PCBs, upregulation of FMO3, and increased TMAO has not been reported. Here, we show that mice exposed acutely to dioxin-like PCBs exhibit increased hepatic FMO3 mRNA, protein, as well as an increase in circulating levels of TMAO following oral administration of its metabolic precursors. C57BL/6 mice were exposed to 5 μmol PCB 126/kg mouse weight (1.63 mg/kg). At 48 h post-PCB exposure, mice were subsequently given a single gavage of phosphatidylcholine dissolved in corn oil. Exposure to 5 μmole/kg PCB 126 resulted in greater than 100-fold increase in FMO3 mRNA expression, robust induction of FMO3 protein, and a 5-fold increase in TMAO levels compared with vehicle treated mice. We made similar observations in mice exposed to PCB 77 (49.6 mg/kg twice); stable isotope tracer studies revealed increased formation of plasma TMAO from an orally administered precursor trimethylamine (TMA). Taken together, these observations suggest a novel diet-toxicant interaction that results in increased production of a circulating biomarker of cardiovascular disease risk. PMID:27155921
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NASA Astrophysics Data System (ADS)
Sivaprakash, S.; Prakash, S.; Mohan, S.; Jose, Sujin P.
2017-12-01
Quantum chemical calculations of energy and geometrical parameters of 1-aminoisoquinoline [1-AIQ] were carried out by using DFT/B3LYP method using 6-311G (d,p), 6-311G++(d,p) and cc-pVTZ basis sets. The vibrational wavenumbers were computed for the energetically most stable, optimized geometry. The vibrational assignments were performed on the basis of potential energy distribution (PED) using VEDA program. The NBO analysis was done to investigate the intra molecular charge transfer of the molecule. The frontier molecular orbital (FMO) analysis was carried out and the chemical reactivity descriptors of the molecule were studied. The Mulliken charge analysis, molecular electrostatic potential (MEP), HOMO-LUMO energy gap and the related properties were also investigated at B3LYP level. The absorption spectrum of the molecule was studied from UV-Visible analysis by using time-dependent density functional theory (TD-DFT). Fourier Transform Infrared spectrum (FT-IR) and Raman spectrum of 1-AIQ compound were analyzed and recorded in the range 4000-400 cm-1 and 3500-100 cm-1 respectively. The experimentally determined wavenumbers were compared with those calculated theoretically and they complement each other.
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Gallmetzer, Andreas; Silvestrini, Lucia; Schinko, Thorsten; Gesslbauer, Bernd; Hortschansky, Peter; Dattenböck, Christoph; Muro-Pastor, María Isabel; Kungl, Andreas; Brakhage, Axel A; Scazzocchio, Claudio; Strauss, Joseph
2015-07-01
The assimilation of nitrate, a most important soil nitrogen source, is tightly regulated in microorganisms and plants. In Aspergillus nidulans, during the transcriptional activation process of nitrate assimilatory genes, the interaction between the pathway-specific transcription factor NirA and the exportin KapK/CRM1 is disrupted, and this leads to rapid nuclear accumulation and transcriptional activity of NirA. In this work by mass spectrometry, we found that in the absence of nitrate, when NirA is inactive and predominantly cytosolic, methionine 169 in the nuclear export sequence (NES) is oxidized to methionine sulfoxide (Metox169). This oxidation depends on FmoB, a flavin-containing monooxygenase which in vitro uses methionine and cysteine, but not glutathione, as oxidation substrates. The function of FmoB cannot be replaced by alternative Fmo proteins present in A. nidulans. Exposure of A. nidulans cells to nitrate led to rapid reduction of NirA-Metox169 to Met169; this reduction being independent from thioredoxin and classical methionine sulfoxide reductases. Replacement of Met169 by isoleucine, a sterically similar but not oxidizable residue, led to partial loss of NirA activity and insensitivity to FmoB-mediated nuclear export. In contrast, replacement of Met169 by alanine transformed the protein into a permanently nuclear and active transcription factor. Co-immunoprecipitation analysis of NirA-KapK interactions and subcellular localization studies of NirA mutants lacking different parts of the protein provided evidence that Met169 oxidation leads to a change in NirA conformation. Based on these results we propose that in the presence of nitrate the activation domain is exposed, but the NES is masked by a central portion of the protein (termed nitrate responsive domain, NiRD), thus restricting active NirA molecules to the nucleus. In the absence of nitrate, Met169 in the NES is oxidized by an FmoB-dependent process leading to loss of protection by the NiRD, NES exposure, and relocation of the inactive NirA to the cytosol.
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Vibrational and vibronic coherences in the dynamics of the FMO complex
NASA Astrophysics Data System (ADS)
Liu, Xiaomeng; Kühn, Oliver
2016-12-01
The coupled exciton-vibrational dynamics of a seven site Frenkel exciton model of the Fenna-Matthews-Olson (FMO) complex is investigated using a Quantum Master Equation approach. Thereby, one vibrational mode per monomer is treated explicitly as being part of the relevant system. Emphasis is put on the comparison of this model with that of a purely excitonic relevant system. Further, the effects of two different approximations to the exciton-vibrational basis are investigated, namely the one- and two-particle description. Analysis of the vibronic and vibrational density matrix in the site basis points to the importance of on- and inter-site coherences for the exciton transfer. Here, one- and two-particle approximations give rise to qualitatively different results.
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Karthikeyan, N; Prince, J Joseph; Ramalingam, S; Periandy, S
2015-03-15
In this research work, the vibrational IR, polarization Raman, NMR and mass spectra of terephthalic acid (TA) were recorded. The observed fundamental peaks (IR, Raman) were assigned according to their distinctiveness region. The hybrid computational calculations were carried out for calculating geometrical and vibrational parameters by DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The molecular mass spectral data related to base molecule and substitutional group of the compound was analyzed. The modification of the chemical property by the reaction mechanism of the injection of dicarboxylic group in the base molecule was investigated. The (13)C and (1)H NMR spectra were simulated by using the gauge independent atomic orbital (GIAO) method and the absolute chemical shifts related to TMS were compared with experimental spectra. The study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by hybrid Gaussian calculation methods. The orbital energies of different levels of HOMO and LUMO were calculated and the molecular orbital lobe overlapping showed the inter charge transformation between the base molecule and ligand group. From the frontier molecular orbitals (FMO), the possibility of electrophilic and nucleophilic hit also analyzed. The NLO activity of the title compound related to Polarizability and hyperpolarizability were also discussed. The present molecule was fragmented with respect to atomic mass and the mass variation depends on the substitutions have also been studied. Crown Copyright © 2014. Published by Elsevier B.V. All rights reserved.
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Saravanan, S; Balachandran, V
2015-03-05
The experimental and theoretical study on the structures and vibrations of 4-hexylacetophenone (abbreviated as 4HAP) are presented. The FT-IR and FT-Raman spectra of the title compound have been recorded in the region 4000-400cm(-1) and 3500-100cm(-1) respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) method with 6-311++G(d,p) basis set. The most stable conformer of 4HAP is identified from the computational results. The assignments of the vibrational spectra have been carried out with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMEF). The linear polarizability (α) and the first hyperpolarizability (βtot) values of the investigated molecule have been computed using B3LYP and LSDA with 6-311++G(d,p) basis set. Stability of the molecule arising from hyper conjugative interaction and charge transfer delocalization has been analyzed using natural bond orbital (NBO) analysis. The molecule orbital contributions are studied by density of energy states (DOSs). UV-Vis spectrum and effects of solvents have been discussed effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach. Fukui function and Mulliken analysis on atomic charges of the title compound have been calculated. Finally, electrophilic and nucleophilic descriptors of the title molecule have been calculated. Copyright © 2014 Elsevier B.V. All rights reserved.
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Plasmonic bio-sensing for the Fenna-Matthews-Olson complex
NASA Astrophysics Data System (ADS)
Chen, Guang-Yin; Lambert, Neill; Shih, Yen-An; Liu, Meng-Han; Chen, Yueh-Nan; Nori, Franco
2017-01-01
We study theoretically the bio-sensing capabilities of metal nanowire surface plasmons. As a specific example, we couple the nanowire to specific sites (bacteriochlorophyll) of the Fenna-Matthews-Olson (FMO) photosynthetic pigment protein complex. In this hybrid system, we find that when certain sites of the FMO complex are subject to either the suppression of inter-site transitions or are entirely disconnected from the complex, the resulting variations in the excitation transfer rates through the complex can be monitored through the corresponding changes in the scattering spectra of the incident nanowire surface plasmons. We also find that these changes can be further enhanced by changing the ratio of plasmon-site couplings. The change of the Fano lineshape in the scattering spectra further reveals that “site 5” in the FMO complex plays a distinct role from other sites. Our results provide a feasible way, using single photons, to detect mutation-induced, or bleaching-induced, local defects or modifications of the FMO complex, and allows access to both the local and global properties of the excitation transfer in such systems.
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NASA Astrophysics Data System (ADS)
Uludağ, Nesimi; Serdaroğlu, Goncagül
2018-03-01
This study examines the synthesis of azocino[4,3-b]indole structure, which constitutes the tetracyclic framework of uleine, dasycarpidoneand tubifolidineas well as ABDE substructure of the strychnosalkaloid family. It has been synthesized by Fischer indolization of 2 and through the cylization of 4 by 2,3-dichlor-5-6-dicyanobenzoquinone (DDQ). 1H and 1C NMR chemical shifts have been predicted with GIAO approach and the calculated chemical shifts show very good agreement with observed shifts. FT-IR spectroscopy is important for the analysis of functional groups of synthesized compounds and we also supported FT-IR vibrational analysis with computational IR analysis. The vibrational spectral analysis was performed at B3LYP level of the theory in both the gas and the water phases and it was compared with the observed IR values for the important functional groups. The DFT calculations have been conducted to determine the most stable structure of the 1,2,3,4,5,6,7-Hexahydro-1,5-methanoazocino [4,3-b] indole (5). The Frontier Molecular Orbital Analysis, quantum chemical parameters, physicochemical properties have been predicted by using the same theory of level in both gas phase and the water phase, at 631 + g** and 6311++g** basis sets. TD- DFT calculations have been performed to predict the UV- Vis spectral analysis for this synthesized molecule. The Natural Bond Orbital (NBO) analysis have been performed at B3LYP level of theory to elucidate the intra-molecular interactions such as electron delocalization and conjugative interactions. NLO calculations were conducted to obtain the electric dipole moment and polarizability of the title compound.
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Reconsideration of the Detection and Fluorescence Mechanism of a Pyrene-Based Chemosensor for TNT.
Lu, Meiheng; Zhou, Panwang; Ma, Yinhua; Tang, Zhe; Yang, Yanqiang; Han, Keli
2018-02-08
The rapid detection of chemical explosives is crucial for national security and public safety, and the investigation of sensing mechanisms is important for designing highly efficient chemosensors. This study theoretically investigates the detection and fluorescence mechanism of a newly synthesized pyrene-based chemosensor for the detection of trinitrotoluene (TNT) through density-functional-theory (DFT) and time-dependent density-functional-theory (TDDFT) methods and suggests a different interaction product of the probe and TNT from previously reported ones [ Mosca et al. J. Am. Chem. Soc. 2015 , 137 , 7967 ]. Instead of forming Meisenheimer complexes, the energies of which are beyond those of the reactants, a low-energy product generated by a π-π-stacking interaction is more rational and favorable. The fluorescence-quenching property further confirms that the π-π-stacking product is the predicted one rather than luminescent Meisenheimer complexes. Frontier-molecular-orbital (FMO)-analysis results show that photoinduced electron transfer (PET) is the mechanism underlying the luminescence quenching of the probe upon exposure to TNT.
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Larsen, B K; Schlenk, D
2001-06-01
In order to obtain more information about the physiological role(s) of flavin-containing monooxygenases (FMOs) in euryhaline teleost fishes, two experimental series were performed using adult and juvenile rainbow trout (Oncorhynchus mykiss). Cannulated adult trout were exposed to freshwater or 21% seawater for 48 h, whereas juvenile trout were acclimated to one of four different salinities: freshwater, 7%, 14%, or 21% during a 2-week period. FMO expression and activity were determined in red blood cells (RBC), liver, gill, kidney, gut, heart and brain. Furthermore, the content of trimethylamine oxide (TMAO; an FMO metabolite and an osmolyte) as well as urea were determined in various tissues. FMO expression and activity increased significantly and in a salinity dependent manner in osmoregulatory organs (gills, kidney and gut) in both juveniles and adult trout and, furthermore, in RBC in adults. No significant changes were observed in liver or heart. Urea content increased significantly and in a salinity dependent manner in all tissues, whereas TMAO was accumulated primarily in muscle tissue. Salinity dependent adjustment of FMO expression and activity primarily in osmoregulatory organs as well as regulation of TMAO content in muscle is consistent with previous studies showing an association of FMO with osmoregulation in euryhaline teleosts. However, the lack of a parallel increase of TMAO with urea in other tissues of fish at high salinity indicates other mechanisms of protection from intracellular urea may exist in non-muscular tissues.
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NASA Astrophysics Data System (ADS)
Arslan, N. Burcu; Kazak, Canan; Aydın, Fatma
2012-04-01
The title molecule (C19H17N5O4S·H2O) was synthesized and characterized by IR-NMR spectroscopy, MS and single-crystal X-ray diffraction. The molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method with 6-31G(d) basis set, and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies and 1H and 13C NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, the molecular energy profile of the title compound was obtained with respect to the selected torsion angle, which was varied from -180° to +180° in steps of 10°. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and thermodynamic properties of the compound were investigated by theoretical calculations.
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Kitoh-Nishioka, Hirotaka; Ando, Koji
2012-11-01
The tunneling mechanisms of electron transfers (ETs) in photosynthetic reaction center of Blastochloris viridis are studied by the ab initio fragment molecular orbital (FMO) method combined with the generalized Mulliken-Hush (GMH) and the bridge Green function (GF) calculations of the electronic coupling T(DA) and the tunneling current method for the ET pathway analysis at the fragment-based resolution. For the ET from batctriopheophytin (H(L)) to menaquinone (MQ), a major tunneling current through Trp M250 and a minor back flow via Ala M215, Ala M216, and His M217 are quantified. For the ET from MQ to ubiquinone, the major tunneling pathway via the nonheme Fe(2+) and His L190 is identified as well as minor pathway via His M217 and small back flows involving His L230, Glu M232, and His M264. At the given molecular structure from X-ray experiment, the spin state of the Fe(2+) ion, its replacement by Zn(2+), or its removal are found to affect the T(DA) value by factors within 2.2. The calculated T(DA) values, together with experimentally estimated values of the driving force and the reorganization energy, give the ET rates in reasonable agreement with experiments.
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Petriello, Michael C; Hoffman, Jessie B; Sunkara, Manjula; Wahlang, Banrida; Perkins, Jordan T; Morris, Andrew J; Hennig, Bernhard
2016-07-01
The etiology of cardiovascular disease (CVD) is impacted by multiple modifiable and non-modifiable risk factors including dietary choices, genetic predisposition, and environmental exposures. However, mechanisms linking diet, exposure to pollutants, and CVD risk are largely unclear. Recent studies identified a strong link between plasma levels of nutrient-derived Trimethylamine N-oxide (TMAO) and coronary artery disease. Dietary precursors of TMAO include carnitine and phosphatidylcholine, which are abundant in animal-derived foods. Dioxin-like pollutants can upregulate a critical enzyme responsible for TMAO formation, hepatic flavin containing monooxygenase 3 (FMO3), but a link between dioxin-like PCBs, upregulation of FMO3, and increased TMAO has not been reported. Here, we show that mice exposed acutely to dioxin-like PCBs exhibit increased hepatic FMO3 mRNA, protein, as well as an increase in circulating levels of TMAO following oral administration of its metabolic precursors. C57BL/6 mice were exposed to 5μmol PCB 126/kg mouse weight (1.63mg/kg). At 48h post-PCB exposure, mice were subsequently given a single gavage of phosphatidylcholine dissolved in corn oil. Exposure to 5 μmole/kg PCB 126 resulted in greater than 100-fold increase in FMO3 mRNA expression, robust induction of FMO3 protein, and a 5-fold increase in TMAO levels compared with vehicle treated mice. We made similar observations in mice exposed to PCB 77 (49.6mg/kg twice); stable isotope tracer studies revealed increased formation of plasma TMAO from an orally administered precursor trimethylamine (TMA). Taken together, these observations suggest a novel diet-toxicant interaction that results in increased production of a circulating biomarker of cardiovascular disease risk. Copyright © 2016 Elsevier Inc. All rights reserved.
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NASA Astrophysics Data System (ADS)
López-Vicente, Manuel; Sun, Xinchao; Onda, Yuichi; Kato, Hiroaki; Gomi, Takashi; Hiraoka, Marino
2017-09-01
Land use composition and patterns influence the hydrological response in mountainous and forest catchments. In plantation forest, management operations (FMO) modify the spatial and temporal dynamics of overland flow processes. However, we found a gap in the literature focussed on modelling hydrological connectivity (HC) in plantation forest under different FMO. In this study, we simulated HC in two steep paired forest subcatchments (K2 and K3, 33.2 ha), composed of Japanese cypress (Chamaecyparis obtusa Endl.) and Japanese cedar (Cryptomeria japonica D. Don) plantations (59% of the total area) against a tree thinning intensity of 50% at different time. Additionally, construction of new skidding trails and vegetation recovery was simulated on five thinning-based scenarios that covered a 40-month test period (July 2010 - October 2013). As a future scenario, six check-dams located in the main streams were proposed to reduce sediment and radionuclide delivery. An updated version of Borselli's index of runoff and sediment connectivity was run, using the D-infinity flow accumulation algorithm and exploiting three 0.5-m resolution digital elevation models. On the basis of the pre-FMO scenario, HC increased at catchment scale owing to tree thinning and the new skidding trails. This change was more noticeable within the area affected by the FMO, where HC increased by 11.4% and 10.5% in the cypress and cedar plantations in K2 respectively and by 8.8% in the cedar plantation in K3. At hillslope plot and stream scales, the evolution in the values of HC was less evident, except the increment (by 5.4%) observed in the streams at K2 after the FMO. Progressive vegetation recovery after the FMO triggered a slight reduction of connectivity in all compartments of both subcatchments. Forest roads and especially skidding trails presented the highest values of HC, appearing as the most efficient features connecting the different vegetation patches with the stream network. The spatial and temporal evolution of HC over the five past scenarios correlated well with the observed changes in runoff yield, as well as with the available values of rainfall interception and throughfall before, during, and after the FMO. The simulation of the proposed scenario recommends the construction of check-dams as effective landscape features to somewhat reduce HC and thus to decrease the sediment and radionuclide delivery rates from the two subcatchments.
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NASA Astrophysics Data System (ADS)
Karthikeyan, N.; Joseph Prince, J.; Ramalingam, S.; Periandy, S.
2015-05-01
In the present research work, the FT-IR, FT-Raman and 13C and 1H NMR spectra of the α-Methylstyrene were recorded. The observed fundamental frequencies in finger print as well as functional group regions were assigned according to their uniqueness region. The Gaussian computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The impact of the presence of vinyl group in phenyl structure of the compound is investigated. The modified vibrational pattern of the molecule associated vinyl group was analyzed. Moreover, 13C NMR and 1H NMR were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed.
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Acetaminophen (APAP) pretreatment with a low hepatotoxic dose in mice results in resistance to a second, higher dose of APAP (APAP autoprotection). Recent microarray work by our group showed a drastic induction of liver flavin containing monooxygenase-3 (Fmo3) mRNA expression in...
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NASA Astrophysics Data System (ADS)
Mahdian, M.; Arjmandi, M. B.; Marahem, F.
2016-06-01
The excitation energy transfer (EET) in photosynthesis complex has been widely investigated in recent years. However, one of the main problems is simulation of this complex under realistic condition. In this paper by using the associated, generalized and exceptional Jacobi polynomials, firstly, we introduce the spectral density of Fenna-Matthews-Olson (FMO) complex. Afterward, we obtain a map that transforms the Hamiltonian of FMO complex as an open quantum system to a one-dimensional chain of oscillatory modes with only nearest neighbor interaction in which the system is coupled only to first mode of chain. The frequency and coupling strength of each mode can be analytically obtained from recurrence coefficient of mentioned orthogonal polynomials.
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Hibar, Derrek P; Stein, Jason L; Ryles, April B; Kohannim, Omid; Jahanshad, Neda; Medland, Sarah E; Hansell, Narelle K; McMahon, Katie L; de Zubicaray, Greig I; Montgomery, Grant W; Martin, Nicholas G; Wright, Margaret J; Saykin, Andrew J; Jack, Clifford R; Weiner, Michael W; Toga, Arthur W; Thompson, Paul M
2013-06-01
Deficits in lentiform nucleus volume and morphometry are implicated in a number of genetically influenced disorders, including Parkinson's disease, schizophrenia, and ADHD. Here we performed genome-wide searches to discover common genetic variants associated with differences in lentiform nucleus volume in human populations. We assessed structural MRI scans of the brain in two large genotyped samples: the Alzheimer's Disease Neuroimaging Initiative (ADNI; N = 706) and the Queensland Twin Imaging Study (QTIM; N = 639). Statistics of association from each cohort were combined meta-analytically using a fixed-effects model to boost power and to reduce the prevalence of false positive findings. We identified a number of associations in and around the flavin-containing monooxygenase (FMO) gene cluster. The most highly associated SNP, rs1795240, was located in the FMO3 gene; after meta-analysis, it showed genome-wide significant evidence of association with lentiform nucleus volume (P MA = 4.79 × 10(-8)). This commonly-carried genetic variant accounted for 2.68 % and 0.84 % of the trait variability in the ADNI and QTIM samples, respectively, even though the QTIM sample was on average 50 years younger. Pathway enrichment analysis revealed significant contributions of this gene to the cytochrome P450 pathway, which is involved in metabolizing numerous therapeutic drugs for pain, seizures, mania, depression, anxiety, and psychosis. The genetic variants we identified provide replicated, genome-wide significant evidence for the FMO gene cluster's involvement in lentiform nucleus volume differences in human populations.
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Khmelnitskiy, Anton; Saer, Rafael G; Blankenship, Robert E; Jankowiak, Ryszard
2018-04-12
We report high-resolution (low-temperature) absorption, emission, and nonresonant/resonant hole-burned (HB) spectra and results of excitonic calculations using a non-Markovian reduced density matrix theory (with an improved algorithm for parameter optimization in heterogeneous samples) obtained for the Y16F mutant of the Fenna-Matthews-Olson (FMO) trimer from the green sulfur bacterium Chlorobium tepidum. We show that the Y16F mutant is a mixture of FMO complexes with three independent low-energy traps (located near 817, 821, and 826 nm), in agreement with measured composite emission and HB spectra. Two of these traps belong to mutated FMO subpopulations characterized by significantly modified low-energy excitonic states. Hamiltonians for the two major subpopulations (Sub 821 and Sub 817 ) provide new insight into extensive changes induced by the single-point mutation in the vicinity of BChl 3 (where tyrosine Y16 was replaced with phenylalanine F16). The average decay time(s) from the higher exciton state(s) in the Y16F mutant depends on frequency and occurs on a picosecond time scale.
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Orf, Gregory S.; Saer, Rafael G.; Niedzwiedzki, Dariusz M.; Zhang, Hao; McIntosh, Chelsea L.; Schultz, Jason W.; Mirica, Liviu M.; Blankenship, Robert E.
2016-01-01
Light-harvesting antenna complexes not only aid in the capture of solar energy for photosynthesis, but regulate the quantity of transferred energy as well. Light-harvesting regulation is important for protecting reaction center complexes from overexcitation, generation of reactive oxygen species, and metabolic overload. Usually, this regulation is controlled by the association of light-harvesting antennas with accessory quenchers such as carotenoids. One antenna complex, the Fenna–Matthews–Olson (FMO) antenna protein from green sulfur bacteria, completely lacks carotenoids and other known accessory quenchers. Nonetheless, the FMO protein is able to quench energy transfer in aerobic conditions effectively, indicating a previously unidentified type of regulatory mechanism. Through de novo sequencing MS, chemical modification, and mutagenesis, we have pinpointed the source of the quenching action to cysteine residues (Cys49 and Cys353) situated near two low-energy bacteriochlorophylls in the FMO protein from Chlorobaculum tepidum. Removal of these cysteines (particularly removal of the completely conserved Cys353) through N-ethylmaleimide modification or mutagenesis to alanine abolishes the aerobic quenching effect. Electrochemical analysis and electron paramagnetic resonance spectra suggest that in aerobic conditions the cysteine thiols are converted to thiyl radicals which then are capable of quenching bacteriochlorophyll excited states through electron transfer photochemistry. This simple mechanism has implications for the design of bio-inspired light-harvesting antennas and the redesign of natural photosynthetic systems. PMID:27335466
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Accelerated iterative beam angle selection in IMRT
DOE Office of Scientific and Technical Information (OSTI.GOV)
Bangert, Mark, E-mail: m.bangert@dkfz.de; Unkelbach, Jan
2016-03-15
Purpose: Iterative methods for beam angle selection (BAS) for intensity-modulated radiation therapy (IMRT) planning sequentially construct a beneficial ensemble of beam directions. In a naïve implementation, the nth beam is selected by adding beam orientations one-by-one from a discrete set of candidates to an existing ensemble of (n − 1) beams. The best beam orientation is identified in a time consuming process by solving the fluence map optimization (FMO) problem for every candidate beam and selecting the beam that yields the largest improvement to the objective function value. This paper evaluates two alternative methods to accelerate iterative BAS based onmore » surrogates for the FMO objective function value. Methods: We suggest to select candidate beams not based on the FMO objective function value after convergence but (1) based on the objective function value after five FMO iterations of a gradient based algorithm and (2) based on a projected gradient of the FMO problem in the first iteration. The performance of the objective function surrogates is evaluated based on the resulting objective function values and dose statistics in a treatment planning study comprising three intracranial, three pancreas, and three prostate cases. Furthermore, iterative BAS is evaluated for an application in which a small number of noncoplanar beams complement a set of coplanar beam orientations. This scenario is of practical interest as noncoplanar setups may require additional attention of the treatment personnel for every couch rotation. Results: Iterative BAS relying on objective function surrogates yields similar results compared to naïve BAS with regard to the objective function values and dose statistics. At the same time, early stopping of the FMO and using the projected gradient during the first iteration enable reductions in computation time by approximately one to two orders of magnitude. With regard to the clinical delivery of noncoplanar IMRT treatments, we could show that optimized beam ensembles using only a few noncoplanar beam orientations often approach the plan quality of fully noncoplanar ensembles. Conclusions: We conclude that iterative BAS in combination with objective function surrogates can be a viable option to implement automated BAS at clinically acceptable computation times.« less
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Accelerated iterative beam angle selection in IMRT.
Bangert, Mark; Unkelbach, Jan
2016-03-01
Iterative methods for beam angle selection (BAS) for intensity-modulated radiation therapy (IMRT) planning sequentially construct a beneficial ensemble of beam directions. In a naïve implementation, the nth beam is selected by adding beam orientations one-by-one from a discrete set of candidates to an existing ensemble of (n - 1) beams. The best beam orientation is identified in a time consuming process by solving the fluence map optimization (FMO) problem for every candidate beam and selecting the beam that yields the largest improvement to the objective function value. This paper evaluates two alternative methods to accelerate iterative BAS based on surrogates for the FMO objective function value. We suggest to select candidate beams not based on the FMO objective function value after convergence but (1) based on the objective function value after five FMO iterations of a gradient based algorithm and (2) based on a projected gradient of the FMO problem in the first iteration. The performance of the objective function surrogates is evaluated based on the resulting objective function values and dose statistics in a treatment planning study comprising three intracranial, three pancreas, and three prostate cases. Furthermore, iterative BAS is evaluated for an application in which a small number of noncoplanar beams complement a set of coplanar beam orientations. This scenario is of practical interest as noncoplanar setups may require additional attention of the treatment personnel for every couch rotation. Iterative BAS relying on objective function surrogates yields similar results compared to naïve BAS with regard to the objective function values and dose statistics. At the same time, early stopping of the FMO and using the projected gradient during the first iteration enable reductions in computation time by approximately one to two orders of magnitude. With regard to the clinical delivery of noncoplanar IMRT treatments, we could show that optimized beam ensembles using only a few noncoplanar beam orientations often approach the plan quality of fully noncoplanar ensembles. We conclude that iterative BAS in combination with objective function surrogates can be a viable option to implement automated BAS at clinically acceptable computation times.
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Jones, Barry C; Srivastava, Abhishek; Colclough, Nicola; Wilson, Joanne; Reddy, Venkatesh Pilla; Amberntsson, Sara; Li, Danxi
2017-10-01
Flavin-containing monooxygenases (FMO) are metabolic enzymes mediating the oxygenation of nucleophilic atoms such as nitrogen, sulfur, phosphorus, and selenium. These enzymes share similar properties to the cytochrome P450 system but can be differentiated through heat inactivation and selective substrate inhibition by methimazole. This study investigated 10 compounds with varying degrees of FMO involvement to determine the nature of the correlation between human in vitro and in vivo unbound intrinsic clearance. To confirm and quantify the extent of FMO involvement six of the compounds were investigated in human liver microsomal (HLM) in vitro assays using heat inactivation and methimazole substrate inhibition. Under these conditions FMO contribution varied from 21% (imipramine) to 96% (itopride). Human hepatocyte and HLM intrinsic clearance (CL int ) data were scaled using standard methods to determine the predicted unbound intrinsic clearance (predicted CL int u ) for each compound. This was compared with observed unbound intrinsic clearance (observed CL int u ) values back calculated from human pharmacokinetic studies. A good correlation was observed between the predicted and observed CL int u using hepatocytes ( R 2 = 0.69), with 8 of the 10 compounds investigated within or close to a factor of 2. For HLM the in vitro-in vivo correlation was maintained ( R 2 = 0.84) but the accuracy was reduced with only 3 out of 10 compounds falling within, or close to, twofold. This study demonstrates that human hepatocytes and HLM can be used with standard scaling approaches to predict the human in vivo clearance for FMO substrates. Copyright © 2017 by The American Society for Pharmacology and Experimental Therapeutics.
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Driscoll, James P; Aliagas, Ignacio; Harris, Jennifer J; Halladay, Jason S; Khatib-Shahidi, Sheerin; Deese, Alan; Segraves, Nathaniel; Khojasteh-Bakht, S Cyrus
2010-05-17
Here, we report on the mechanism by which flavin-containing monooxygenase 1 (FMO1) mediates the formation of a reactive intermediate of 4-fluoro-N-methylaniline. FMO1 catalyzed a carbon oxidation reaction coupled with defluorination that led to the formation of 4-N-methylaminophenol, which was a reaction first reported by Boersma et al. (Boersma et al. (1993) Drug Metab. Dispos. 21 , 218 - 230). We propose that a labile 1-fluoro-4-(methylimino)cyclohexa-2,5-dienol intermediate was formed leading to an electrophilic quinoneimine intermediate. The identification of N-acetylcysteine adducts by LC-MS/MS and NMR further supports the formation of a quinoneimine intermediate. Incubations containing stable labeled oxygen (H(2)(18)O or (18)O(2)) and ab initio calculations were performed to support the proposed reaction mechanism.
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Noise-assisted energy transfer from the dilation of the set of one-electron reduced density matrices
NASA Astrophysics Data System (ADS)
Chakraborty, Romit; Mazziotti, David A.
2017-05-01
Noise-assisted energy transfer can be explained geometrically in terms of the set of one-electron reduced density matrices (1-RDMs) [R. Chakraborty and D. A. Mazziotti, Phys. Rev. A 91, 010101(R) (2015)]. In this paper, we examine the geometric picture of quantum noise for the seven-chromophore Fenna-Matthews-Olson (FMO) complex. Noise expands the feasible set of orbital occupation trajectories to the target state through the violation of the pure-state N-representability conditions on the 1-RDM, known as the generalized Pauli constraints. While the generalized Pauli constraints are not explicitly known for seven-electron systems, we are able to treat a seven-exciton model of the FMO complex through the use of generalized Pauli constraints for p qubits which are known for arbitrary p. In the model, we find that while dephasing noise alone produces a trajectory of ensemble states that neither expands the set of 1-RDMs nor reaches the reaction center, the inclusion of both dephasing and dissipation expands the set of 1-RDMs and exhibits an efficient energy transfer to the reaction center. The degree to which the noise expands the set of 1-RDMs, violating the generalized Pauli constraints, is quantified by the distance of the 1-RDM outside its pure set to the distance of the 1-RDM inside its ensemble set. The geometric picture of energy transfer has applications to general quantum systems in chemistry and physics.
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Ozawa, Motoyasu; Ozawa, Tomonaga; Ueda, Kazuyoshi
2017-06-01
The molecular interactions of inhibitors of bromodomains (BRDs) were investigated. BRDs are protein interaction modules that recognizing ε-N-acetyl-lysine (εAc-Lys) motifs found in histone tails and are promising protein-protein interaction (PPI) targets. First, we analyzed a peptide ligand containing εAc-Lys to evaluate native PPIs. We then analyzed tetrahydroquinazoline-6-yl-benzensulfonamide derivatives found by fragment-based drug design (FBDD) and examined their interactions with the protein compared with the peptide ligand in terms of the inter-fragment interaction energy. In addition, we analyzed benzodiazepine derivatives that are high-affinity ligands for BRDs and examined differences in the CH/π interactions of the amino acid residues. We further surveyed changes in the charges of the amino acid residues among individual ligands, performed pair interaction energy decomposition analysis and estimated the water profile within the ligand binding site. Thus, useful insights for drug design were provided. Through these analyses and considerations, we show that the FMO method is a useful drug design tool to evaluate the process of FBDD and to explore PPI inhibitors. Copyright © 2017 Elsevier Inc. All rights reserved.
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Karthikeyan, N; Joseph Prince, J; Ramalingam, S; Periandy, S
2015-05-15
In the present research work, the FT-IR, FT-Raman and (13)C and (1)H NMR spectra of the α-Methylstyrene were recorded. The observed fundamental frequencies in finger print as well as functional group regions were assigned according to their uniqueness region. The Gaussian computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The impact of the presence of vinyl group in phenyl structure of the compound is investigated. The modified vibrational pattern of the molecule associated vinyl group was analyzed. Moreover, (13)C NMR and (1)H NMR were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed. Crown Copyright © 2015. Published by Elsevier B.V. All rights reserved.
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NASA Astrophysics Data System (ADS)
Rajaei, Iman; Mirsattari, Seyed Nezamoddin
2018-07-01
The synthesis and characterization of a novel symmetrical Schiff base ligand N,Nʹ-bis(4-hydroxysalicylidene)-1,4-phenylenediamine (BHSP) was presented in this study and characterized by FT-IR, NMR (1H and 13C) and UV-Vis spectroscopy experimentally and theoretically. Also a series of binuclear Co(II), Ni(II), Cu(II) and Zn(II) complexes of BHSP ligand have been synthesized by conventional sequential route in 1:1 equivalent of L:M ratio and characterized by routine physicochemical characterizations. The molecular geometry and vibrational frequencies of the BHSP in the ground state were calculated by using density functional theory (DFT) B3LYP method invoking 6-31G(d,p) and 6-31++G(d,p) basis sets. To study different conformations of the molecule, potential energy surface (PES) scan investigations were performed. The energetic behavior of the ligand compound (BHSP) in solvent media has been examined using B3LYP method with the 6-31G(d,p) and 6-31++G(d,p) basis sets by applying the polarized continuum model (PCM). In addition, DFT calculations of the BHSP ligand, molecular electrostatic potential (MEP), contour map, natural bond orbital (NBO) analysis, frontier molecular orbitals (FMO) analysis, NMR analysis and TD-DFT calculations were conducted. The calculated properties are in agreement with the available experimental data and closely related molecule BSP. The calculated results show that the optimized geometry can well reproduce the crystal structural parameters.
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Charge-controlled switchable CO adsorption on FeN4 cluster embedded in graphene
NASA Astrophysics Data System (ADS)
Omidvar, Akbar
2018-02-01
Electrical charging of an FeN4 cluster embedded in graphene (FeN4G) is proposed as an approach for electrocatalytically switchable carbon monoxide (CO) adsorption. Using density functional theory (DFT), we found that the CO molecule is strongly adsorbed on the uncharged FeN4G cluster. Our results show that the adsorption energy of a CO molecule on the FeN4G cluster is dramatically decreased by introducing extra electrons into the cluster. Once the charges are removed, the CO molecule is spontaneously adsorbed on the FeN4G absorbent. In the framework of frontier molecular orbital (FMO) analysis, the enhanced sensitivity and reactivity of the FeN4G cluster towards the CO molecule can be interpreted in terms of interaction between the HOMO of CO molecule and the LUMO of FeN4G cluster. Therefore, this approach promises both facile reversibility and tunable kinetics without the need of specific catalysts. Our study indicates that the FeN4G nanomaterial is an excellent absorbent for controllable and reversible capture and release of the CO.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Eom, Hyun-Jeong; Ahn, Jeong-Min; Kim, Younghun
2013-07-15
In the present study, nanotoxicity mechanism associated with silver nanoparticles (AgNPs) exposure was investigated on the nematode, Caenorhabditis elegans focusing on the hypoxia response pathway. In order to test whether AgNPs-induced hypoxia inducible factor-1 (HIF-1) activation was due to hypoxia or to oxidative stress, depletion of dissolved oxygen (DO) in the test media and a rescue effect using an antioxidant were investigated, respectively. The results suggested that oxidative stress was involved in activation of the HIF-1 pathway. We then investigated the toxicological implications of HIF-1 activation by examining the HIF-1 mediated transcriptional response. Of the genes tested, increased expression ofmore » the flavin containing monooxygenase-2 (FMO-2) gene was found to be the most significant as induced by AgNPs exposure. We found that AgNPs exposure induced FMO-2 activation in a HIF-1 and p38 MAPK PMK-1 dependent manner, and oxidative stress was involved in it. We conducted all experiments to include comparison of AgNPs and AgNO{sub 3} in order to evaluate whether any observed toxicity was due to dissolution or particle specific. The AgNPs and AgNO{sub 3} did not produce any qualitative differences in terms of exerting toxicity in the pathways observed in this study, however, considering equal amount of silver mass, in every endpoint tested the AgNPs were found to be more toxic than AgNO{sub 3}. These results suggest that Ag nanotoxicity is dependent not only on dissolution of Ag ion but also on particle specific effects and HIF-1–FMO-2 pathway seems to be involved in it. - Highlights: • HIF-1 signaling was investigated in C. elegans exposed to AgNPs and AgNO{sub 3}. • HIF-1 and PMK-1 were needed for AgNPs- and AgNO{sub 3}-induced fmo-2 gene expression. • PMK-1–HIF-1–FMO-2 pathway was dependent on oxidative stress. • AgNPs and AgNO{sub 3} did not produce any qualitative differences in HIF-1 signaling. • AgNPs were more toxic than an equal amount of silver mass contained in AgNO{sub 3}.« less
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Shen, Yufang; Chen, Yingying; Li, Shiqing
2016-01-01
Mulching is widely used to increase crop yield in semiarid regions in northwestern China, but little is known about the effect of different mulching systems on the microbial properties of the soil, which play an important role in agroecosystemic functioning and nutrient cycling. Based on a 4-year spring maize (Zea mays L.) field experiment at Changwu Agricultural and Ecological Experimental Station, Shaanxi, we evaluated the responses of soil microbial activity and crop to various management systems. The treatments were NMC (no mulching with inorganic N fertilizer), GMC (gravel mulching with inorganic N fertilizer), FMC (plastic-film mulching with inorganic N fertilizer) and FMO (plastic-film mulching with inorganic N fertilizer and organic manure addition). The results showed that the FMO soil had the highest contents of microbial biomass carbon and nitrogen, dehydrogenase activity, microbial activity and Shannon diversity index. The relative use of carbohydrates and amino acids by microbes was highest in the FMO soil, whereas the relative use of polymers, phenolic compounds and amines was highest in the soil in the NMC soil. Compared with the NMC, an increased but no significant trend of biomass production and nitrogen accumulation was observed under the GMC treatment. The FMC and FMO led a greater increase in biomass production than GMC and NMC. Compare with the NMC treatment, FMC increased grain yield, maize biomass and nitrogen accumulation by 62.2, 62.9 and 86.2%, but no significant difference was found between the FMO and FMC treatments. Some soil biological properties, i.e. microbial biomass carbon, microbial biomass nitrogen, being sensitive to the mulching and organic fertilizer, were significant correlated with yield and nitrogen availability. Film mulching over gravel mulching can serve as an effective measure for crop production and nutrient cycling, and plus organic fertilization additions may thus have improvements in the biological quality of the soil and its sustainability in the rainfall-limited semiarid region. PMID:27414400
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de Lima Batista, Ana P.; Zahariev, Federico; Slowing, Igor I.; ...
2015-12-15
The aldol reaction catalyzed by an amine-substituted mesoporous silica nanoparticle (amine-MSN) surface was investigated using a large molecular cluster model (Si 392O 958C 6NH 361) combined with the surface integrated molecular orbital/molecular mechanics (SIMOMM) and fragment molecular orbital (FMO) methods. Three distinct pathways for the carbinolamine formation, the first step of the amine-catalyzed aldol reaction, are proposed and investigated in order to elucidate the role of the silanol environment on the catalytic capability of the amine-MSN material. Here the computational study reveals that the most likely mechanism involves the silanol groups actively participating in the reaction, forming and breaking covalentmore » bonds in the carbinolamine step. Furthermore, the active participation of MSN silanol groups in the reaction mechanism leads to a significant reduction in the overall energy barrier for the carbinolamine formation. In addition, a comparison between the findings using a minimal cluster model and the Si 392O 958C 6NH 361 cluster suggests that the use of larger models is important when heterogeneous catalysis problems are the target.« less
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Kitsukawa, Mika; Tsuchiyama, Hiromi; Maeda, Akihisa; Oshida, Keiyu; Miyamoto, Yohei
2014-08-01
2-Cyano-3, 12-dioxooleana-1, 9-dien-28-oic acid methyl ester (CDDO-Me; bardoxolone methyl) is one of the synthetic oleanane triterpenoids (SOs). It is known that it is the strongest Nrf2/ARE signaling inducer of SOs and slightly inhibits immune response. Little was known about the immunomodulatory action of CDDO-Me in vivo. We assessed its immunosuppressive potential by using the modified mouse lymph node assay (LLNA) including immunosuppression-related gene expression analysis. In the modified LLNA, CDDO-Me showed a significant decrease in lymph node weight and changes in expressions of the immunosuppression-related genes, Zfp459 and Fmo2. It has been already reported that a decrease in lymph node weight was induced by several types of immunosuppressive chemicals such as calcineurin inhibitors, antimetabolites, steroids, and alkylators. In addition, changes in Zfp459 and Fmo2 expression was reported in response after only treatment of antimetabolites. From these results, CDDO-Me is considered to have an immunosuppressive action and similar mechanism to antimetabolites.
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Padula, Daniele; Lee, Myeong H; Claridge, Kirsten; Troisi, Alessandro
2017-11-02
In this paper, we adopt an approach suitable for monitoring the time evolution of the intramolecular contribution to the spectral density of a set of identical chromophores embedded in their respective environments. We apply the proposed method to the Fenna-Matthews-Olson (FMO) complex, with the objective to quantify the differences among site-dependent spectral densities and the impact of such differences on the exciton dynamics of the system. Our approach takes advantage of the vertical gradient approximation to reduce the computational demands of the normal modes analysis. We show that the region of the spectral density that is believed to strongly influence the exciton dynamics changes significantly in the timescale of tens of nanoseconds. We then studied the impact of the intramolecular vibrations on the exciton dynamics by considering a model of FMO in a vibronic basis and neglecting the interaction with the environment to isolate the role of the intramolecular exciton-vibration coupling. In agreement with the assumptions in the literature, we demonstrate that high frequency modes at energy much larger than the excitonic energy splitting have negligible influence on exciton dynamics despite the large exciton-vibration coupling. We also find that the impact of including the site-dependent spectral densities on exciton dynamics is not very significant, indicating that it may be acceptable to apply the same spectral density on all sites. However, care needs to be taken for the description of the exciton-vibrational coupling in the low frequency part of intramolecular modes because exciton dynamics is more susceptible to low frequency modes despite their small Huang-Rhys factors.
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NASA Astrophysics Data System (ADS)
Karabacak, Mehmet; Calisir, Zuhre; Kurt, Mustafa; Kose, Etem; Atac, Ahmet
2016-01-01
In this study, ethyl-6-chloronicotinate (E-6-ClN) molecule is recorded in the region 4000-400 cm- 1 and 3500-100 cm- 1 (FT-IR, FT-Raman and dispersive Raman, respectively) in the solid phase. 1H and 13C nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The structural and spectroscopic data of the molecule are obtained for two possible isomers (S1 and S2) from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes. 1H and 13C NMR chemical shifts are calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strengths, wavelengths, HOMO and LUMO energies, are performed by time-dependent density functional theory (TD-DFT). Total and partial density of state and overlap population density of state diagrams analysis are presented for E-6-ClN molecule. Furthermore, frontier molecular orbitals (FMO), molecular electrostatic potential, and thermodynamic features are performed. In addition to these, reduced density gradient of the molecule is performed and discussed. As a conclusion, the calculated results are compared with the experimental spectra of the title compound. The results of the calculations are applied to simulate the vibrational spectra of the molecule, which show excellent agreement with the observed ones. The theoretical and tentative results will give us a detailed description of the structural and physicochemical properties of the molecule. Natural bond orbital analysis is done to have more information stability of the molecule arising from charge delocalization, and to reveal the information regarding charge transfer within the molecules.
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Tang, Hongjian; Duan, Yufeng; Zhu, Chun; Cai, Tianyi; Li, Chunfeng; Cai, Liang
2017-10-01
Alkali metal-based sorbents are potential for oxidized mercury (Hg 2+ ) selective adsorption but show hardly effect to elemental mercury (Hg 0 ) in flue gas. Density functional theory (DFT) was employed to investigate the Hg 0 and HgCl 2 adsorption mechanism over alkali metal-based sorbents, including calcium oxide (CaO), magnesium oxide (MgO), potassium chloride (KCl) and sodium chloride (NaCl). Hg 0 was found to weakly interact with CaO (001), MgO (001), KCl (001) and NaCl (001) surfaces while HgCl 2 was effectively adsorbed on top-O and top-Cl sites. Charge transfer and bond population were calculated to discuss the covalency and ionicity of HgCl 2 bonding with the adsorption sites. The partial density of states (PDOS) analysis manifests that HgCl 2 strongly interacts with surface sites through the orbital hybridizations between Hg and top O or Cl. Frontier molecular orbital (FMO) energy and Mulliken electronegativity are introduced as the quantitative criteria to evaluate the reactivity of mercury species and alkali metal-based sorbents. HgCl 2 is identified as a Lewis acid and more reactive than Hg 0 . The Lewis basicity of the four alkali metal-based sorbents is predicted as the increasing order: NaCl < MgO < KCl < CaO, in consistence with the trend of HgCl 2 adsorption energies. Copyright © 2017 Elsevier Ltd. All rights reserved.
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NASA Astrophysics Data System (ADS)
İnkaya, Ersin; Günnaz, Salih; Özdemir, Namık; Dayan, Osman; Dinçer, Muharrem; Çetinkaya, Bekir
2013-02-01
The title molecule, 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine (C33H25N5), was synthesized and characterized by elemental analysis, FT-IR spectroscopy, one- and two-dimensional NMR spectroscopies, and single-crystal X-ray diffraction. In addition, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory at the B3LYP/6-311G(d,p) level, and compared with the experimental data. The complete assignments of all vibrational modes were performed by potential energy distributions using VEDA 4 program. The geometrical parameters of the optimized structure are in good agreement with the X-ray crystallographic data, and the theoretical vibrational frequencies and GIAO 1H and 13C NMR chemical shifts show good agreement with experimental values. Besides, molecular electrostatic potential (MEP) distribution, frontier molecular orbitals (FMO) and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-311G(d,p) level. The linear polarizabilities and first hyper polarizabilities of the molecule indicate that the compound is a good candidate of nonlinear optical materials. The thermodynamic properties of the compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures.
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Lin, Lina; Qiu, Weiwen; Wang, Di; Huang, Qing; Song, Zhengguo; Chau, Henry Wai
2017-10-01
The aim of this study was to develop a cost-effective method for As removal from aqueous systems. To this end, pristine biochar (BC) was impregnated with Fe-Mn oxides and a comparative analysis was conducted on the adsorption capacities of BC, Fe-Mn binary oxide (FMO), and Fe/Mn modified biochar (FMBC). The ferromanganese oxides increased the specific surface areas of BC. FMBC presented greater adsorption of As (Q max = 8.25mgg -1 ) than FMO and BC. Energy dispersive spectrometer analysis and electron microscope scanning revealed numerous pores of FMBC with the existence of Fe-Mn oxide using. Distinguished binding energy shifting of the As3d, Fe2p, O1s, and Mn2p3/2 regions after As sorption were found, indicating that Mn(III) oxidation and interaction of oxygen-containing function groups in the FMBC promoted the conversion of As(III) to As(V). Furthermore, chemisorption was found to be the main mechanism for As sorption on FMBC. Thus, the results suggest that FMBC could be used as an inexpensive and highly efficient adsorbent for As removal from water environment. Copyright © 2017 Elsevier Inc. All rights reserved.
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Attar, Mayssa; Dong, Dahai; Ling, Kah-Hiing John; Tang-Liu, Diane D-S
2003-04-01
Upon oral administration, tazarotene is rapidly converted to tazarotenic acid by esterases. The main circulating agent, tazarotenic acid is subsequently oxidized to the inactive sulfoxide metabolite. Therefore, alterations in the metabolic clearance of tazarotenic acid may have significant effects on its systemic exposure. The objective of this study was to identify the human liver microsomal enzymes responsible for the in vitro metabolism of tazarotenic acid. Tazarotenic acid was incubated with 1 mg/ml pooled human liver microsomes, in 100 mM potassium phosphate buffer (pH 7.4), at 37 degrees C, over a period of 30 min. The microsomal enzymes that may be involved in tazarotenic acid metabolism were identified through incubation with microsomes containing cDNA-expressed human microsomal isozymes. Chemical inhibition studies were then conducted to confirm the identity of the enzymes potentially involved in tazarotenic acid metabolism. Reversed-phase high performance liquid chromatography was used to quantify the sulfoxide metabolite, the major metabolite of tazarotenic acid. Upon incubation of tazarotenic acid with microsomes expressing CYP2C8, flavin-containing monooxygenase 1 (FMO1), or FMO3, marked formation of the sulfoxide metabolite was observed. The involvement of these isozymes in tazarotenic acid metabolism was further confirmed by inhibition of metabolite formation in pooled human liver microsomes by specific inhibitors of CYP2C8 or FMO. In conclusion, the in vitro metabolism of tazarotenic acid to its sulfoxide metabolite in human liver microsomes is mediated by CYP2C8 and FMO.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Caram, Justin R.; Lewis, Nicholas H. C.; Fidler, Andrew F.
2012-03-14
Long-lived excitonic coherence in photosynthetic proteins has become an exciting area of research because it may provide design principles for enhancing the efficiency of energy transfer in a broad range of materials. In this publication, we provide new evidence that long-lived excitonic coherence in the Fenna-Mathew-Olson pigment-protein (FMO) complex is consistent with the assumption of cross correlation in the site basis, indicating that each site shares bath fluctuations. We analyze the structure and character of the beating crosspeak between the two lowest energy excitons in two-dimensional (2D) electronic spectra of the FMO Complex. To isolate this dynamic signature, we usemore » the two-dimensional linear prediction Z-transform as a platform for filtering coherent beating signatures within 2D spectra. By separating signals into components in frequency and decay rate representations, we are able to improve resolution and isolate specific coherences. This strategy permits analysis of the shape, position, character, and phase of these features. Simulations of the crosspeak between excitons 1 and 2 in FMO under different regimes of cross correlation verify that statistically independent site fluctuations do not account for the elongation and persistence of the dynamic crosspeak. To reproduce the experimental results, we invoke near complete correlation in the fluctuations experienced by the sites associated with excitons 1 and 2. This model contradicts ab initio quantum mechanic/molecular mechanics simulations that observe no correlation between the energies of individual sites. This contradiction suggests that a new physical model for long-lived coherence may be necessary. The data presented here details experimental results that must be reproduced for a physical model of quantum coherence in photosynthetic energy transfer.« less
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NASA Astrophysics Data System (ADS)
Sheikhi, Masoome; Shahab, Siyamak; Khaleghian, Mehrnoosh; Hajikolaee, Fatemeh Haji; Balakhanava, Iryna; Alnajjar, Radwan
2018-05-01
In the present work the adsorption properties of the molecule Resveratrol (RSV) (trans-3,5,4‧-Trihydroxystilbene) on CNT(8,0-10) nanotube was investigated by Density Functional Theory (DFT) in the gaseous phase for the first time. The non-bonded interaction effects of compounds RSV and CNT(8,0-10) nanotube on the electronic properties, chemical shift tensors and natural charge were determined and discussed. The electronic spectra of the RSV and the complex CNT(8,0-10)/RSV in the gaseous phase were calculated by Time Dependent Density Functional Theory (TD-DFT) for investigation of the maximum wavelength value of the RSV before and after the non-bonded interaction with the CNT(8,0-10) nanotube and molecular orbitals involved in the formation of absorption spectrum of the complex RSV at maximum wavelength.
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Synthesis of 1,2,4-trioxepanes via application of thiol-olefin co-oxygenation methodology.
Amewu, Richard; Stachulski, Andrew V; Berry, Neil G; Ward, Stephen A; Davies, Jill; Labat, Gael; Rossignol, Jean-Francois; O'Neill, Paul M
2006-12-01
Thiol-olefin co-oxygenation (TOCO) of substituted allylic alcohols generates beta-hydroxy peroxides that can be condensed in situ with various ketones, to afford a series of functionalised 1,2,4-trioxepanes in good yields. Manipulation of the phenylsulfenyl group in 8a-8c allows for convenient modification to the spiro-trioxepane substituents. Surprisingly, and in contrast to the 1,2,4-trioxanes examined, 1,2,4-trioxepanes are inactive as antimalarials up to 1000 nM and we rationalize this observation based on the inherent stability of these systems to ferrous mediated degradation. FMO calculations clearly show that the sigma* orbital of the peroxide moiety of 1,2,4-trioxane derivatives 4a and 14b are lower in energy and more accessible to attack by Fe(II) compared to their trioxepane analogues 8b and 9b.
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A DFT Study of Pyrrole-Isoxazole Derivatives as Chemosensors for Fluoride Anion
Jin, Ruifa; Sun, Weidong; Tang, Shanshan
2012-01-01
The interactions between chemosensors, 3-amino-5-(4,5,6,7-tetrahydro-1H-indol-2-yl)isoxazole-4-carboxamide (AIC) derivatives, and different anions (F− Cl−, Br−, AcO−, and H2PO4−) have been theoretically investigated using DFT approaches. It turned out that the unique selectivity of AIC derivatives for F− is ascribed to their ability of deprotonating the host sensors. Frontier molecular orbital (FMO) analyses have shown that the vertical electronic transitions of absorption and emission for the sensing signals are characterized as intramolecular charge transfer (ICT). The study of substituent effects suggests that all the substituted derivatives are expected to be promising candidates for fluoride chemosensors both in UV-vis and fluorescence spectra except for derivative with benzo[d]thieno[3,2-b]thiophene fragment that can serve as ratiometric fluorescent fluoride chemosensor only. PMID:23109833
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Association between microbiota-dependent metabolite trimethylamine-N-oxide and type 2 diabetes.
Shan, Zhilei; Sun, Taoping; Huang, Hao; Chen, Sijing; Chen, Liangkai; Luo, Cheng; Yang, Wei; Yang, Xuefeng; Yao, Ping; Cheng, Jinquan; Hu, Frank B; Liu, Liegang
2017-09-01
Background: The association of trimethylamine- N -oxide (TMAO), a microbiota-dependent metabolite from dietary choline and carnitine, with type 2 diabetes was inconsistent. Objective: We evaluated the association of plasma TMAO with newly diagnosed type 2 diabetes and the potential modification of TMAO-generating enzyme flavin monooxygenase 3 (FMO3) polymorphisms. Design: This was an age- and sex-matched case-control study of 2694 participants: 1346 newly diagnosed cases of type 2 diabetes and 1348 controls. Concentrations of plasma TMAO were measured, and FMO3 E158K polymorphisms (rs2266782) were genotyped. Results: Medians (IQRs) of plasma TMAO concentration were 1.47 μmol/L (0.81-2.20 μmol/L) for controls and 1.77 μmol/L (1.09-2.80 μmol/L) for type 2 diabetes cases. From the lowest to the highest quartiles of plasma TMAO, the multivariable adjusted ORs of type 2 diabetes were 1.00 (reference), 1.38 (95% CI: 1.08, 1.77), 1.64 (95% CI: 1.28, 2.09), and 2.55 (95% CI: 1.99, 3.28) ( P -trend < 0.001); each SD of ln-transformed plasma TMAO was associated with a 38% (95% CI: 26%, 51%) increment in ORs of type 2 diabetes. The FMO3 rs2266782 polymorphism was not associated with type 2 diabetes. The positive association between plasma TMAO and type 2 diabetes was consistent in each rs2266782 genotype group, and no significant interaction was observed ( P = 0.093). Conclusions: Our results suggested that higher plasma TMAO was associated with increased odds of newly diagnosed type 2 diabetes and that this association was not modified by the FMO3 rs2266782 polymorphism. This study was registered at clinicaltrials.gov as NCT03130894. © 2017 American Society for Nutrition.
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Lavado, Ramon; Aparicio-Fabre, Rosaura; Schlenk, Daniel
2013-01-01
Phase I biotransformation enzymes are critically important in the disposition of xenobiotics within biota and are regulated by multiple environmental cues, particularly in anadromous fish species. Given the importance of these enzyme systems in xenobiotic/endogenous chemical bioactivation and detoxification, the current study was designed to better characterize the expression of Phase I biotransformation enzymes in coho salmon (Oncorhynchus kisutch) and the effects of salinity acclimation on those enzymes. Livers, gills and olfactory tissues were collected from coho salmon (Oncorhynchus kisutch) after they had undergone acclimation from freshwater to various salinity regimes of seawater (8, 16 and 32 g/L). Using immunoblot techniques coupled with testosterone hydroxylase catalytic activities, 4 orthologs of cytochrome P450 (CYP1A, CYP2K1, CYP2M1 and CYP3A27) were measured in each tissue. Also the expression of 2 transcripts of flavin-containing monooxygenases (FMO A and B) and associated activities were measured. With the exception of CYP1A, which was down-regulated in liver, protein expression of the other 3 enzymes was induced at higher salinity, with the greatest increase observed in CYP2M1 from olfactory tissues. In liver and gills, 6 - and 16 -hydroxylation of testosterone was also significantly increased after hypersaline acclimation. Similarly, FMO A was up-regulated in all 3 tissues in a salinity-dependent pattern, whereas FMO B mRNA was down-regulated. FMO-catalyzed benzydamine N-oxygenase and methyl p-tolyl sulfoxidation were significantly induced in liver and gills by hypersalinity, but was either unchanged or not detected in olfactory tissues. These data demonstrate thatenvironmental conditions may significantly alter the toxicity of environmental chemicals in salmon during freshwater/saltwater acclimation. PMID:23925894
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Kim, Y W; Kim, Y K; Kim, D-K; Sheen, Y Y
2008-05-01
1. The in vitro metabolism of 3-((5-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl)methyl)benzamide (IN-1,130), a selective activin receptor-like kinase-5 (ALK5) inhibitor and a candidate drug for fibrotic disease, was studied. 2. The cytochrome P450s (CYPs) responsible for metabolism of IN-1,130 in liver microsomes of rat, mouse, dog, monkey and human, and in human CYP supersomestrade mark, were identified using specific CYP inhibitors. The order of disappearance of IN-1,130 in various liver microsomal systems studied was as follows: monkey, mouse, rat, human, and dog. 3. Five distinct metabolites (M1-M5) were identified in all the above microsomes and their production was substantially inhibited by CYP inhibitors such as SKF-525A and ketoconazole. Among nine human CYP supersomestrade mark examined, CYP3A4, CYP2C8, CYP2D6 1, and CYP2C19 were involved in the metabolism of IN-1,130, and the production of metabolites were significantly inhibited by specific CYP inhibitors. IN-1,130 disappeared fastest in CYP2C8 supersomes. CYP3A4 produced four metabolites of IN-1,130 (M1-M4), whereas supersomes expressing human FMO cDNAs, such as FMO1, FMO3, and FMO5, produced no metabolites. 4. Hence, it is concluded that metabolism of IN-1,130 is mediated by CYP3A4, CYP2C8, CYP2D6 1, and CYP2C19.
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Fu, Chien-wei; Lin, Thy-Hou
2017-01-01
As an important enzyme in Phase I drug metabolism, the flavin-containing monooxygenase (FMO) also metabolizes some xenobiotics with soft nucleophiles. The site of metabolism (SOM) on a molecule is the site where the metabolic reaction is exerted by an enzyme. Accurate prediction of SOMs on drug molecules will assist the search for drug leads during the optimization process. Here, some quantum mechanics features such as the condensed Fukui function and attributes from circular fingerprints (called Molprint2D) are computed and classified using the support vector machine (SVM) for predicting some potential SOMs on a series of drugs that can be metabolized by FMO enzymes. The condensed Fukui function fA− representing the nucleophilicity of central atom A and the attributes from circular fingerprints accounting the influence of neighbors on the central atom. The total number of FMO substrates and non-substrates collected in the study is 85 and they are equally divided into the training and test sets with each carrying roughly the same number of potential SOMs. However, only N-oxidation and S-oxidation features were considered in the prediction since the available C-oxidation data was scarce. In the training process, the LibSVM package of WEKA package and the option of 10-fold cross validation are employed. The prediction performance on the test set evaluated by accuracy, Matthews correlation coefficient and area under ROC curve computed are 0.829, 0.659, and 0.877 respectively. This work reveals that the SVM model built can accurately predict the potential SOMs for drug molecules that are metabolizable by the FMO enzymes. PMID:28072829
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Cárcamo, Juan Guillermo; Aguilar, Marcelo N; Carreño, Constanza F; Vera, Tamara; Arias-Darraz, Luis; Figueroa, Jaime E; Romero, Alex P; Alvarez, Marco; Yañez, Alejandro J
2017-01-01
Rainbow trout (Oncorhynchus mykiss) subjected to three consecutive, alternating treatments with emamectin benzoate (EMB) and deltamethrin (DM) during outbreaks of Caligus rogercresseyi in a farm located in southern Chile (Hornopiren, Chiloé), were studied to determine the effects of these treatments on the protein and enzymatic activity levels of cytochrome P450 1A (CYP1A), flavin-containing monooxygenase (FMO) and glutathione S-transferase (GST) in different tissues. Consecutive and alternating EMB/DM treatments resulted in a 10-fold increase and 3-fold decrease of CYP1A protein levels in the intestine and gills, respectively. Notably, CYP1A activity levels decreased in most of the analyzed tissues. FMO protein and activity levels markedly increased in the kidney and the intestine. GST was up-regulated in all tissues, either as protein or enzyme activity. When comparing consecutive EMB/DM treatments against previous studies of EMB treatment alone, CYP1A activity levels were similarly diminished, except in muscle. Likewise, FMO activity levels were increased in most of the analyzed tissues, particularly in the muscle, kidney, and intestine. The increases observed for GST were essentially unchanged between consecutive EMB/DM and EMB only treatments. These results indicate that consecutive EMB/DM treatments in rainbow trout induce the expression and activity of FMO and GST enzymes and decrease CYP1A activity. These altered activities of detoxification enzymes could generate imbalances in metabolic processes, synthesis, degradation of hormones and complications associated with drug interactions. It is especially important when analyzing possible effects of consecutive antiparasitic treatments on withholding periods and salmon farming yields. Copyright © 2016 Elsevier Inc. All rights reserved.
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Fishy Odor and TMA Content Levels in Duck Egg Yolks.
Li, Xingzheng; Yuan, Gongjiao; Chen, Xia; Guo, Yuying; Yang, Ning; Pi, Jinsong; Zhang, Hao; Zheng, Jiangxia
2018-01-01
The differences between the trimethylamine (TMA) content levels in duck and chicken egg yolks under normal dietary conditions were compared. Moreover, the association between the polymorphisms of the duck FMO3 gene and TMA content levels in duck egg yolks was analyzed. Then, to detect the mutations associated with the fish-flavor trait, duck populations were selected for a high-choline diet experiment, which was followed by full-length sequencing of the FMO3 exons. The results showed that the TMA content levels in duck eggs (3.60 μg/g) were significantly higher than those in chicken eggs (2.35 μg/g) under normal dietary conditions (P < 0.01). With regard to the high-choline diet, the average TMA content levels in duck egg yolks (9.21 μg/g; P < 0.01) increased significantly. Furthermore, 5 SNPs reported in Ensembl database were detected in duck FMO3 exons. However, no mutation loci were found to be significantly associated with the TMA content levels in duck egg yolks. Besides, duck liver FMO3 mRNA expression levels were not associated with the TMA content levels. The results indicated that excessive TMA deposition in duck eggs is one of main factors causing the fishy odor in duck eggs, and the addition of choline in the ducks' diets was responsible for inducing an increase in the TMA content levels in duck eggs. Our study can help to diminish the fishy taste in duck eggs by reducing the amount of supplemented choline. Furthermore, this study laid a solid foundation for revealing the genetic factors involved in the fishy odor in duck eggs. © 2017 Institute of Food Technologists®.
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İnkaya, Ersin; Günnaz, Salih; Özdemir, Namık; Dayan, Osman; Dinçer, Muharrem; Çetinkaya, Bekir
2013-02-15
The title molecule, 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine (C(33)H(25)N(5)), was synthesized and characterized by elemental analysis, FT-IR spectroscopy, one- and two-dimensional NMR spectroscopies, and single-crystal X-ray diffraction. In addition, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) (1)H and (13)C NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory at the B3LYP/6-311G(d,p) level, and compared with the experimental data. The complete assignments of all vibrational modes were performed by potential energy distributions using VEDA 4 program. The geometrical parameters of the optimized structure are in good agreement with the X-ray crystallographic data, and the theoretical vibrational frequencies and GIAO (1)H and (13)C NMR chemical shifts show good agreement with experimental values. Besides, molecular electrostatic potential (MEP) distribution, frontier molecular orbitals (FMO) and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-311G(d,p) level. The linear polarizabilities and first hyper polarizabilities of the molecule indicate that the compound is a good candidate of nonlinear optical materials. The thermodynamic properties of the compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. Copyright © 2012 Elsevier B.V. All rights reserved.
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Geometric and electronic structure contributions to function in non-heme iron enzymes.
Solomon, Edward I; Light, Kenneth M; Liu, Lei V; Srnec, Martin; Wong, Shaun D
2013-11-19
Mononuclear non-heme Fe (NHFe) enzymes play key roles in DNA repair, the biosynthesis of antibiotics, the response to hypoxia, cancer therapy, and many other biological processes. These enzymes catalyze a diverse range of oxidation reactions, including hydroxylation, halogenation, ring closure, desaturation, and electrophilic aromatic substitution (EAS). Most of these enzymes use an Fe(II) site to activate dioxygen, but traditional spectroscopic methods have not allowed researchers to insightfully probe these ferrous active sites. We have developed a methodology that provides detailed geometric and electronic structure insights into these NHFe(II) active sites. Using these data, we have defined a general mechanistic strategy that many of these enzymes use: they control O2 activation (and limit autoxidation and self-hydroxylation) by allowing Fe(II) coordination unsaturation only in the presence of cosubstrates. Depending on the type of enzyme, O2 activation either involves a 2e(-) reduced Fe(III)-OOH intermediate or a 4e(-) reduced Fe(IV)═O intermediate. Nuclear resonance vibrational spectroscopy (NRVS) has provided the geometric structure of these intermediates, and magnetic circular dichroism (MCD) has defined the frontier molecular orbitals (FMOs), the electronic structure that controls reactivity. This Account emphasizes that experimental spectroscopy is critical in evaluating the results of electronic structure calculations. Therefore these data are a key mechanistic bridge between structure and reactivity. For the Fe(III)-OOH intermediates, the anticancer drug activated bleomycin (BLM) acts as the non-heme Fe analog of compound 0 in heme (e.g., P450) chemistry. However BLM shows different reactivity: the low-spin (LS) Fe(III)-OOH can directly abstract a H atom from DNA. The LS and high-spin (HS) Fe(III)-OOHs have fundamentally different transition states. The LS transition state goes through a hydroxyl radical, but the HS transition state is activated for EAS without O-O cleavage. This activation is important in one class of NHFe enzymes that utilizes a HS Fe(III)-OOH intermediate in dioxygenation. For Fe(IV)═O intermediates, the LS form has a π-type FMO activated for attack perpendicular to the Fe-O bond. However, the HS form (present in the NHFe enzymes) has a π FMO activated perpendicular to the Fe-O bond and a σ FMO positioned along the Fe-O bond. For the NHFe enzymes, the presence of π and σ FMOs enables enzymatic control in determining the type of reactivity: EAS or H-atom extraction for one substrate with different enzymes and halogenation or hydroxylation for one enzyme with different substrates.
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The use of many-body expansions and geometry optimizations in fragment-based methods.
Fedorov, Dmitri G; Asada, Naoya; Nakanishi, Isao; Kitaura, Kazuo
2014-09-16
Conspectus Chemists routinely work with complex molecular systems: solutions, biochemical molecules, and amorphous and composite materials provide some typical examples. The questions one often asks are what are the driving forces for a chemical phenomenon? How reasonable are our views of chemical systems in terms of subunits, such as functional groups and individual molecules? How can one quantify the difference in physicochemical properties of functional units found in a different chemical environment? Are various effects on functional units in molecular systems additive? Can they be represented by pairwise potentials? Are there effects that cannot be represented in a simple picture of pairwise interactions? How can we obtain quantitative values for these effects? Many of these questions can be formulated in the language of many-body effects. They quantify the properties of subunits (fragments), referred to as one-body properties, pairwise interactions (two-body properties), couplings of two-body interactions described by three-body properties, and so on. By introducing the notion of fragments in the framework of quantum chemistry, one obtains two immense benefits: (a) chemists can finally relate to quantum chemistry, which now speaks their language, by discussing chemically interesting subunits and their interactions and (b) calculations become much faster due to a reduced computational scaling. For instance, the somewhat academic sounding question of the importance of three-body effects in water clusters is actually another way of asking how two hydrogen bonds affect each other, when they involve three water molecules. One aspect of this is the many-body charge transfer (CT), because the charge transfers in the two hydrogen bonds are coupled to each other (not independent). In this work, we provide a generalized view on the use of many-body expansions in fragment-based methods, focusing on the general aspects of the property expansion and a contraction of a many-body expansion in a formally two-body series, as exemplified in the development of the fragment molecular orbital (FMO) method. Fragment-based methods have been very successful in delivering the properties of fragments, as well as the fragment interactions, providing insights into complex chemical processes in large molecular systems. We briefly review geometry optimizations performed with fragment-based methods and present an efficient geometry optimization method based on the combination of FMO with molecular mechanics (MM), applied to the complex of a subunit of protein kinase 2 (CK2) with a ligand. FMO results are discussed in comparison with experimental and MM-optimized structures.
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Wasim, Fatima; Mahmood, Tariq; Ayub, Khurshid
2016-07-28
Density functional theory (DFT) calculations have been performed to study the response of polypyrrole towards nitrate ions in gas and aqueous phases. First, an accurate estimate of interaction energies is obtained by methods calibrated against the gold standard CCSD(T) method. Then, a number of low cost DFT methods are also evaluated for their ability to accurately estimate the binding energies of polymer-nitrate complexes. The low cost methods evaluated here include dispersion corrected potential (DCP), Grimme's D3 correction, counterpoise correction of the B3LYP method, and Minnesota functionals (M05-2X). The interaction energies calculated using the counterpoise (CP) correction and DCP methods at the B3LYP level are in better agreement with the interaction energies calculated using the calibrated methods. The interaction energies of an infinite polymer (polypyrrole) with nitrate ions are calculated by a variety of low cost methods in order to find the associated errors. The electronic and spectroscopic properties of polypyrrole oligomers nPy (where n = 1-9) and nPy-NO3(-) complexes are calculated, and then extrapolated for an infinite polymer through a second degree polynomial fit. Charge analysis, frontier molecular orbital (FMO) analysis and density of state studies also reveal the sensing ability of polypyrrole towards nitrate ions. Interaction energies, charge analysis and density of states analyses illustrate that the response of polypyrrole towards nitrate ions is considerably reduced in the aqueous medium (compared to the gas phase).
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Lavado, Ramon; Shi, Dalin; Schlenk, Daniel
2012-02-01
Previous studies in mammals have shown that organoselenium depletes the cellular antioxidant, glutathione (GSH) due to activation of organoselenides to organoselenoxides by flavin-containing monooxygenases (FMO). Since FMO tends to be induced in euryhaline fish exposed to hypersaline conditions, the developmental toxicity of salinity and organoselenium was examined in the euryhaline fish Japanese medaka (Oryzias latipes). FMO activity, GSH, and selenium concentrations in Japanese medaka embryos were measured following a 24-h exposure to 0.05 mM L-selenomethionine (SeMet) under different saline conditions: freshwater (<0.5 dS/m), 4.2, 6.7, and 16.8 dS/m. Concentrations of GSH and the hatch-out ratio of the SeMet-treated embryos decreased in a salinity dependent manner. While SeMet treatment led to accumulation within embryos, selenium concentrations were unaltered by salinity treatment. Compared to freshwater-exposed embryos, microsomes from embryos at 6.7 and 16.8 dS/m had enhanced oxidation of SeMet to the selenoxide (10- and 14.3-fold, respectively), which correlated with GSH depletion. The results show that increased SeMet oxidation by hypersaline conditions with subsequent GSH depletion may play an important role in the developmental toxicity of selenomethionine. Copyright © 2011 Elsevier B.V. All rights reserved.
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NASA Astrophysics Data System (ADS)
Kramer, Tobias; Kreisbeck, Christoph; Rodriguez, Mirta; Hein, Birgit
2011-03-01
We study the efficiency of the energy transfer in the Fenna-Matthews-Olson complex solving the non-Markovian hierarchical equations (HE) proposed by Ishizaki and Fleming in 2009, which include properly the reorganization process. We compare it to the Markovian approach and find that the Markovian dynamics overestimates the thermalization rate, yielding higher efficiencies than the HE. Using the high-performance of graphics processing units (GPU) we cover a large range of reorganization energies and temperatures and find that initial quantum beatings are important for the energy distribution, but of limited influence to the efficiency. Our efficient GPU implementation of the HE allows us to calculate nonlinear spectra of the FMO complex. References see www.quantumdynamics.de
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Proposal for probing energy transfer pathway by single-molecule pump-dump experiment.
Tao, Ming-Jie; Ai, Qing; Deng, Fu-Guo; Cheng, Yuan-Chung
2016-06-09
The structure of Fenna-Matthews-Olson (FMO) light-harvesting complex had long been recognized as containing seven bacteriochlorophyll (BChl) molecules. Recently, an additional BChl molecule was discovered in the crystal structure of the FMO complex, which may serve as a link between baseplate and the remaining seven molecules. Here, we investigate excitation energy transfer (EET) process by simulating single-molecule pump-dump experiment in the eight-molecules complex. We adopt the coherent modified Redfield theory and non-Markovian quantum jump method to simulate EET dynamics. This scheme provides a practical approach of detecting the realistic EET pathway in BChl complexes with currently available experimental technology. And it may assist optimizing design of artificial light-harvesting devices.
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Proposal for probing energy transfer pathway by single-molecule pump-dump experiment
NASA Astrophysics Data System (ADS)
Tao, Ming-Jie; Ai, Qing; Deng, Fu-Guo; Cheng, Yuan-Chung
2016-06-01
The structure of Fenna-Matthews-Olson (FMO) light-harvesting complex had long been recognized as containing seven bacteriochlorophyll (BChl) molecules. Recently, an additional BChl molecule was discovered in the crystal structure of the FMO complex, which may serve as a link between baseplate and the remaining seven molecules. Here, we investigate excitation energy transfer (EET) process by simulating single-molecule pump-dump experiment in the eight-molecules complex. We adopt the coherent modified Redfield theory and non-Markovian quantum jump method to simulate EET dynamics. This scheme provides a practical approach of detecting the realistic EET pathway in BChl complexes with currently available experimental technology. And it may assist optimizing design of artificial light-harvesting devices.
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Proposal for probing energy transfer pathway by single-molecule pump-dump experiment
Tao, Ming-Jie; Ai, Qing; Deng, Fu-Guo; Cheng, Yuan-Chung
2016-01-01
The structure of Fenna-Matthews-Olson (FMO) light-harvesting complex had long been recognized as containing seven bacteriochlorophyll (BChl) molecules. Recently, an additional BChl molecule was discovered in the crystal structure of the FMO complex, which may serve as a link between baseplate and the remaining seven molecules. Here, we investigate excitation energy transfer (EET) process by simulating single-molecule pump-dump experiment in the eight-molecules complex. We adopt the coherent modified Redfield theory and non-Markovian quantum jump method to simulate EET dynamics. This scheme provides a practical approach of detecting the realistic EET pathway in BChl complexes with currently available experimental technology. And it may assist optimizing design of artificial light-harvesting devices. PMID:27277702
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NASA Astrophysics Data System (ADS)
Suresh Kumar, S.; Athimoolam, S.; Sridhar, B.
2015-10-01
6-Mercaptopurine (an anti cancer drug), is coming under the class II Biopharmaceutics Classification System (BCS). In order to enhance the solubility with retained physiochemical/pharmaceutical properties, the present work was attempted with its salt form. The single crystals of 6-mercaptopurinium chloride (6MPCl) were successfully grown by slow evaporation technique under ambient temperature. The X-ray diffraction study shows that the crystal packing is dominated by N-H⋯Cl classical hydrogen bonds leading to corrugated laminar network. The hydrogen bonds present in the lamina can be dismantled as three chain C21(6), C21(7) and C21(8) motifs running along ab-diagonal of the unit cell. These primary chain motifs are interlinked to each other forming ring R63(21) motifs. These chain and ring motifs are aggregated like a dendrimer structure leading to the above said corrugated lamina. This low dimensional molecular architecture differs from the ladder like arrays in pure drug though it possess lattice water molecule in lieu of the chloride anion in the present compound. Geometrical optimizations of 6MPCl were done by Density Functional Theory (DFT) using B3LYP function with two different basis sets. The optimized molecular geometries and computed vibrational spectra are compared with their experimental counterparts. The Natural Bond Orbital (NBO) analysis was carried out to interpret hyperconjugative interaction and Intramolecular Charge Transfer (ICT). The chemical hardness, electronegativity, chemical potential and electrophilicity index of 6MPCl were found along with the HOMO-LUMO plot. The lower band gap value obtained from the Frontier Molecular Orbital (FMO) analysis reiterates the pharmaceutical activity of the compound. The anticancer studies show that 6MPCl retains its activity against human cervical cancer cell line (HeLa). Hence, this anticancer efficacy and improved solubility demands 6MPCl towards the further pharmaceutical applications.
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NASA Astrophysics Data System (ADS)
Ghiasuddin; Akram, Muhammad; Adeel, Muhammad; Khalid, Muhammad; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Asghar, Muhammad Adnan; Ullah, Malik Aman; Iqbal, Muhammad
2018-05-01
Carbon-carbon coupling play a vital role in the synthetic field of organic chemistry. Two novel pyridine derivatives: 3-bromo-5-(2,5-difluorophenyl)pyridine (1) and 3,5-bis(naphthalen-1-yl)pyridine (2) were synthesized via carbon-carbon coupling, characterized by XRD, spectroscopic techniques and also investigated by using density functional theory (DFT). XRD data and optimized DFT studies are found to be in good correspondence with each other. The UV-Vis analysis of compounds under study i.e. (1) and (2) was obtained by using "TD-DFT/B3LYP/6-311 + G(d,p)" level of theory to explain the vertical transitions. Calculated FT-IR and UV-Vis results are found to be in good agreement with experimental FT-IR and UV-Vis findings. Natural bond orbital (NBO) study was performed using B3LYP/6-311 + G(d,p) level to find the most stable molecular structure of the compounds. Frontier molecular orbital (FMO) analysis were performed at B3LYP/6-311 + G(d,p) level of theory, which indicates that the molecules might be bioactive. Moreover, the bioactivity of compounds (1) and (2) have been confirmed by the experimental activity in terms of zones of inhibition against bacteria and fungus. Chemical reactivity of compounds (1) and (2) was indicated by mapping molecular electrostatic potential (MEP) over the entire stabilized geometries of the compounds under study. The nonlinear optical properties were computed with B3LYP/6-311 + G(d,p) level of theory which are found greater than the value of urea due to conjugation effect. Two state model has been further employed to explain the nonlinear optical properties of compounds under investigation.
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Anand, S; Sundararajan, R S; Ramachandraraja, C; Ramalingam, S; Durga, R
2015-03-05
In the present research work, the FT-IR, FT-Raman spectra of the Bis(thiourea) Nickel chloride (BTNC) were recorded and analyzed. The observed fundamental frequencies in finger print and functional group regions were assigned according to their uniqueness region. The computational calculations were carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The present organo-metallic compound was made up of covalent and coordination covalent bonds. The modified vibrational pattern of the complex molecule associated with ligand group was analyzed. Furthermore, the (13)C NMR and (1)H NMR spectral data were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP/6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A investigation on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed. Crown Copyright © 2014. Published by Elsevier B.V. All rights reserved.
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Identification of human drug-metabolizing enzymes involved in the metabolism of SNI-2011.
Washio, T; Arisawa, H; Kohsaka, K; Yasuda, H
2001-11-01
In vitro studies were conducted to identify human drug-metabolizing enzymes involved in the metabolism of SNI-2011 ((+/-)-cis-2-methylspiro [1,3-oxathiolane-5,3'-quinuclidine] monohydrochloride hemihydrate, cevimeline hydrochloride hydrate). When 14C-SNI-2011 was incubated with human liver microsomes, SNI-2011 trans-sulfoxide and cis-sulfoxide were detected as major metabolites. These oxidations required NADPH, and were markedly inhibited by SKF-525A, indicating that cytochrome P450 (CYP) was involved. In a chemical inhibition study, metabolism of SNI-2011 in liver microsomes was inhibited (35-65%) by CYP3A4 inhibitors (ketoconazole and troleandomycin) and CYP2D6 inhibitors (quinidine and chlorpromazine). Furthermore, using microsomes containing cDNA-expressed CYPs, it was found that high rates of sulfoxidation activities were observed with CYP2D6 and CYP3A4. On the other hand, when 14C-SNI-2011 was incubated with human kidney microsomes, SNI-2011 N-oxide was identified as a major metabolite. This N-oxidation required NADPH, and was completely inhibited by thiourea, indicating that flavin-containing monooxygenase (FMO) was involved. In addition, microsomes containing cDNA-expressed FMO1, a major isoform in human kidney, mainly catalyzed N-oxidation of SNI-2011, but microsomes containing FMO3, a major isoform in adult human liver, did not. These results suggest that SNI-2011 is mainly catalyzed to sulfoxides and N-oxide by CYP2D6/3A4 in liver and FMOI in kidney, respectively.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Chandrasekaran, Suryanarayanan; Aghtar, Mortaza; Valleau, Stéphanie
2015-08-06
Studies on light-harvesting (LH) systems have attracted much attention after the finding of long-lived quantum coherences in the exciton dynamics of the Fenna–Matthews–Olson (FMO) complex. In this complex, excitation energy transfer occurs between the bacteriochlorophyll a (BChl a) pigments. Two quantum mechanics/molecular mechanics (QM/MM) studies, each with a different force-field and quantum chemistry approach, reported different excitation energy distributions for the FMO complex. To understand the reasons for these differences in the predicted excitation energies, we have carried out a comparative study between the simulations using the CHARMM and AMBER force field and the Zerner intermediate neglect of differential orbitalmore » (ZINDO)/S and time-dependent density functional theory (TDDFT) quantum chemistry methods. The calculations using the CHARMM force field together with ZINDO/S or TDDFT always show a wider spread in the energy distribution compared to those using the AMBER force field. High- or low-energy tails in these energy distributions result in larger values for the spectral density at low frequencies. A detailed study on individual BChl a molecules in solution shows that without the environment, the density of states is the same for both force field sets. Including the environmental point charges, however, the excitation energy distribution gets broader and, depending on the applied methods, also asymmetric. The excitation energy distribution predicted using TDDFT together with the AMBER force field shows a symmetric, Gaussian-like distribution.« less
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Population and coherence dynamics in light harvesting complex II (LH2).
Yeh, Shu-Hao; Zhu, Jing; Kais, Sabre
2012-08-28
The electronic excitation population and coherence dynamics in the chromophores of the photosynthetic light harvesting complex 2 (LH2) B850 ring from purple bacteria (Rhodopseudomonas acidophila) have been studied theoretically at both physiological and cryogenic temperatures. Similar to the well-studied Fenna-Matthews-Olson (FMO) protein, oscillations of the excitation population and coherence in the site basis are observed in LH2 by using a scaled hierarchical equation of motion approach. However, this oscillation time (300 fs) is much shorter compared to the FMO protein (650 fs) at cryogenic temperature. Both environment and high temperature are found to enhance the propagation speed of the exciton wave packet yet they shorten the coherence time and suppress the oscillation amplitude of coherence and the population. Our calculations show that a long-lived coherence between chromophore electronic excited states can exist in such a noisy biological environment.
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Eustáquio, Alessandra S.; Janso, Jeffrey E.; Ratnayake, Anokha S.; O’Donnell, Christopher J.; Koehn, Frank E.
2014-01-01
Spliceostatins are potent spliceosome inhibitors biosynthesized by a hybrid nonribosomal peptide synthetase−polyketide synthase (NRPS−PKS) system of the trans-acyl transferase (AT) type. Burkholderia sp. FERM BP-3421 produces hemiketal spliceostatins, such as FR901464, as well as analogs containing a terminal carboxylic acid. We provide genetic and biochemical evidence for hemiketal biosynthesis by oxidative decarboxylation rather than the previously hypothesized Baeyer–Villiger oxidative release postulated to be catalyzed by a flavin-dependent monooxygenase (FMO) activity internal to the last module of the PKS. Inactivation of Fe(II)/α-ketoglutarate–dependent dioxygenase gene fr9P led to loss of hemiketal congeners, whereas the mutant was still able to produce all major carboxylic acid-type compounds. FMO mutants, on the other hand, produced both hemiketal and carboxylic acid analogs containing an exocyclic methylene instead of an epoxide, indicating that the FMO is involved in epoxidation rather than Baeyer–Villiger oxidation. Moreover, recombinant Fr9P enzyme was shown to catalyze hydroxylation to form β-hydroxy acids, which upon decarboxylation led to hemiketal FR901464. Finally, a third oxygenase activity encoded in the biosynthetic gene cluster, the cytochrome P450 monooxygenase Fr9R, was assigned as a 4-hydroxylase based on gene inactivation results. Identification and deletion of the gene involved in hemiketal formation allowed us to generate a strain—the dioxygenase fr9P− mutant—that accumulates only the carboxylic acid-type spliceostatins, which are as potent as the hemiketal analogs, when derivatized to increase cell permeability, but are chemically more stable. PMID:25097259
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Matsuzaki, Satoshi
2001-01-01
This thesis contains the candidate's original work on excitonic structure and energy transfer dynamics of two bacterial antenna complexes as studied using spectral hole-burning spectroscopy. The general introduction is divided into two chapters (1 and 2). Chapter 1 provides background material on photosynthesis and bacterial antenna complexes with emphasis on the two bacterial antenna systems related to the thesis research. Chapter 2 reviews the underlying principles and mechanism of persistent nonphotochemical hole-burning (NPHB) spectroscopy. Relevant energy transfer theories are also discussed. Chapters 3 and 4 are papers by the candidate that have been published. Chapter 3 describes the application ofmore » NPHB spectroscopy to the Fenna-Matthews-Olson (FMO) complex from the green sulfur bacterium Prosthecochloris aestuarii; emphasis is on determination of the low energy vibrational structure that is important for understanding the energy transfer process associated within three lowest energy Q y-states of the complex. The results are compared with those obtained earlier on the FMO complex from Chlorobium tepidum. In Chapter 4, the energy transfer dynamics of the B800 molecules of intact LH2 and B800-deficient LH2 complexes of the purple bacterium Rhodopseudomonas acidophila are compared. New insights on the additional decay channel of the B800 ring of bacteriochlorophyll a (BChl a) molecules are provided. General conclusions are given in Chapter 5. A version of the hole spectrum simulation program written by the candidate for the FMO complex study (Chapter 3) is included as an appendix. The references for each chapter are given at the end of each chapter.« less
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Goh, Grace Y S; Winter, Johnathan J; Bhanshali, Forum; Doering, Kelsie R S; Lai, Regina; Lee, Kayoung; Veal, Elizabeth A; Taubert, Stefan
2018-06-01
Endogenous and exogenous stresses elicit transcriptional responses that limit damage and promote cell/organismal survival. Like its mammalian counterparts, hepatocyte nuclear factor 4 (HNF4) and peroxisome proliferator-activated receptor α (PPARα), Caenorhabditis elegans NHR-49 is a well-established regulator of lipid metabolism. Here, we reveal that NHR-49 is essential to activate a transcriptional response common to organic peroxide and fasting, which includes the pro-longevity gene fmo-2/flavin-containing monooxygenase. These NHR-49-dependent, stress-responsive genes are also upregulated in long-lived glp-1/notch receptor mutants, with two of them making critical contributions to the oxidative stress resistance of wild-type and long-lived glp-1 mutants worms. Similar to its role in lipid metabolism, NHR-49 requires the mediator subunit mdt-15 to promote stress-induced gene expression. However, NHR-49 acts independently from the transcription factor hlh-30/TFEB that also promotes fmo-2 expression. We show that activation of the p38 MAPK, PMK-1, which is important for adaptation to a variety of stresses, is also important for peroxide-induced expression of a subset of NHR-49-dependent genes that includes fmo-2. However, organic peroxide increases NHR-49 protein levels, by a posttranscriptional mechanism that does not require PMK-1 activation. Together, these findings establish a new role for the HNF4/PPARα-related NHR-49 as a stress-activated regulator of cytoprotective gene expression. © 2018 The Authors. Aging Cell published by the Anatomical Society and John Wiley & Sons Ltd.
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Glufosinate ammonium clean-up procedure from water samples using SPE
NASA Astrophysics Data System (ADS)
Tayeb M., A.; Ismail B., S.; Mardiana-Jansar, K.; Ta, Goh Choo; Agustar, Hani Kartini
2015-09-01
For the determination of glufosinate ammonium residue in soil and water samples, different solid phase extraction (SPE) sorbent efficiency was studied. Four different SPE sorbents i.e.: CROMABOND PS-H+, CROMABOND PS-OH-, ISOLUTE ENV+, Water Sep-Pak and OASIS HLB were used. Sample clean-up performance was evaluated using high performance liquid chromatography (Agilent 1220 infinity LC) with fluorescence detector. Detection of FMO-derivatives was done at λ ex = 260 nm and λ em= 310 nm. OASIS HLB column was the most suitable for the clean-up in view of the overall feasibility of the analysis.
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Ballent, M; Virkel, G; Maté, L; Viviani, P; Lanusse, C; Lifschitz, A
2016-10-01
Monepantel (MNP) is a new amino-acetonitrile derivative anthelmintic drug used for the treatment of gastrointestinal (GI) nematodes in sheep. The present work investigated the main enzymatic pathways involved in the hepatic biotransformation of MNP in sheep and cattle. The metabolic stability in ruminal fluid of both the parent drug and its main metabolite (monepantel sulphone, MNPSO2 ) was characterized as well. Additionally, the relative distribution of both anthelmintic molecules between the fluid and particulate phases of the ruminal content was studied. Liver microsomal fractions from six (6) rams and five (5) steers were incubated with a 40 μm of MNP. Heat pretreatment (50 °C for 2 min) of liver microsomes was performed for inactivation of the flavin-monooxygenase (FMO) system. Additionally, MNP was incubated in the presence of 4, 40, and 80 μm of methimazole (MTZ), a FMO inhibitor, or equimolar concentrations of piperonyl butoxide (PBx), a well-known general cytochrome P450 (CYP) inhibitor. In both ruminant species, MNPSO2 was the main metabolite detected after MNP incubation with liver microsomes. The conversion rate of MNP into MNPSO2 was fivefold higher (P < 0.05) in sheep (0.15 ± 0.08 nmol/min·mg) compared to cattle. In sheep, the relative involvement of both FMO and CYP systems (FMO/CYP) was 36/64. Virtually, only the CYP system appeared to be involved in the production of MNPSO2 in cattle liver. Methimazole significantly reduced (41 to 79%) the rate of MNPSO2 production in sheep liver microsomes whereas it did not inhibit MNP oxidation in cattle liver microsomes. On the other hand, PBx inhibited the production of MNPSO2 in liver microsomes of both sheep (58 to 98%, in a dose-dependent manner) and cattle (almost 100%, independently of the PBx concentration added). The incubation of MNP and MNPSO2 with ruminal contents of both species showed a high chemical stability without evident metabolism and/or degradation as well as an extensive degree of adsorption (83% to 90%) to the solid phase of the ruminal content. Overall, these results are a further contribution to the understanding of the metabolic fate of this anthelmintic drug in ruminants. © 2016 John Wiley & Sons Ltd.
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NASA Astrophysics Data System (ADS)
Karabacak, Mehmet; Kose, Etem; Atac, Ahmet; Asiri, Abdullah M.; Kurt, Mustafa
2014-01-01
The spectroscopic properties of 3,5-difluorophenylboronic acid (3,5-DFPBA, C6H3F2B(OH)2) were investigated by FT-IR, FT-Raman UV-Vis, 1H and 13C NMR spectroscopic techniques. FT-IR (4000-400 cm-1) and FT-Raman spectra (3500-10 cm-1) in the solid phase and 1H and 13C NMR spectra in DMSO solution were recorded. The UV spectra that dissolved in ethanol and water were recorded in the range of 200-400 nm for each solution. The structural and spectroscopic data of the molecule have been obtained for possible three conformers from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. Hydrogen-bonded dimer of title molecule, optimized by counterpoise correction, was also studied B3LYP at the 6-311++G(d,p) level and the effects of molecular association through O-H⋯O hydrogen bonding have been discussed. 1H and 13C NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (OPDOS) diagrams analysis were presented. The effects due to the substitutions of boric acid group and halogen were investigated. The results of the calculations were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP), nonlinear optical properties (NLO) and thermodynamic features were performed.
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Excitation energy transfer in photosynthetic protein-pigment complexes
NASA Astrophysics Data System (ADS)
Yeh, Shu-Hao
Quantum biology is a relatively new research area which investigates the rules that quantum mechanics plays in biology. One of the most intriguing systems in this field is the coherent excitation energy transport (EET) in photosynthesis. In this document I will discuss the theories that are suitable for describing the photosynthetic EET process and the corresponding numerical results on several photosynthetic protein-pigment complexes (PPCs). In some photosynthetic EET processes, because of the electronic coupling between the chromophores within the system is about the same order of magnitude as system-bath coupling (electron-phonon coupling), a non-perturbative method called hierarchy equation of motion (HEOM) is applied to study the EET dynamics. The first part of this thesis includes brief introduction and derivation to the HEOM approach. The second part of this thesis the HEOM method will be applied to investigate the EET process within the B850 ring of the light harvesting complex 2 (LH2) from purple bacteria, Rhodopseudomonas acidophila. The dynamics of the exciton population and coherence will be analyzed under different initial excitation configurations and temperatures. Finally, how HEOM can be implemented to simulate the two-dimensional electronic spectra of photosynthetic PPCs will be discussed. Two-dimensional electronic spectroscopy is a crucial experimental technique to probe EET dynamics in multi-chromophoric systems. The system we are interested in is the 7-chromophore Fenna-Matthews-Olson (FMO) complex from green sulfur bacteria, Prosthecochloris aestuarii. Recent crystallographic studies report the existence of an additional (eighth) chromophore in some of the FMO monomers. By applying HEOM we are able to calculate the two-dimensional electronic spectra of the 7-site and 8-site FMO complexes and investigate the functionality of the eighth chromophore.
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Thermal Quantum Correlations in Photosynthetic Light-Harvesting Complexes
NASA Astrophysics Data System (ADS)
Mahdian, M.; Kouhestani, H.
2015-08-01
Photosynthesis is one of the ancient biological processes, playing crucial role converting solar energy to cellular usable currency. Environmental factors and external perturbations has forced nature to choose systems with the highest efficiency and performance. Recent theoretical and experimental studies have proved the presence of quantum properties in biological systems. Energy transfer systems like Fenna-Matthews-Olson (FMO) complex shows quantum entanglement between sites of Bacteriophylla molecules in protein environment and presence of decoherence. Complex biological systems implement more truthful mechanisms beside chemical-quantum correlations to assure system's efficiency. In this study we investigate thermal quantum correlations in FMO protein of the photosynthetic apparatus of green sulfur bacteria by quantum discord measure. The results confirmed existence of remarkable quantum correlations of of BChla pigments in room temperature. This results approve involvement of quantum correlation mechanisms for information storage and retention in living organisms that could be useful for further evolutionary studies. Inspired idea of this study is potentially interesting to practice by the same procedure in genetic data transfer mechanisms.
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Bai, Shuming; Song, Kai; Shi, Qiang
2015-05-21
Observations of oscillatory features in the 2D spectra of several photosynthetic complexes have led to diverged opinions on their origins, including electronic coherence, vibrational coherence, and vibronic coherence. In this work, effects of these different types of quantum coherence on ultrafast pump-probe polarization anisotropy are investigated and distinguished. We first simulate the isotropic pump-probe signal and anisotropy decay of the Fenna-Matthews-Olson (FMO) complex using a model with only electronic coherence at low temperature and obtain the same coherence time as in the previous experiment. Then, three model dimer systems with different prespecified quantum coherence are simulated, and the results show that their different spectral characteristics can be used to determine the type of coherence during the spectral process. Finally, we simulate model systems with different electronic-vibrational couplings and reveal the condition in which long time vibronic coherence can be observed in systems like the FMO complex.
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Sequential enzymatic epoxidation involved in polyether lasalocid biosynthesis.
Minami, Atsushi; Shimaya, Mayu; Suzuki, Gaku; Migita, Akira; Shinde, Sandip S; Sato, Kyohei; Watanabe, Kenji; Tamura, Tomohiro; Oguri, Hiroki; Oikawa, Hideaki
2012-05-02
Enantioselective epoxidation followed by regioselective epoxide opening reaction are the key processes in construction of the polyether skeleton. Recent genetic analysis of ionophore polyether biosynthetic gene clusters suggested that flavin-containing monooxygenases (FMOs) could be involved in the oxidation steps. In vivo and in vitro analyses of Lsd18, an FMO involved in the biosynthesis of polyether lasalocid, using simple olefin or truncated diene of a putative substrate as substrate mimics demonstrated that enantioselective epoxidation affords natural type mono- or bis-epoxide in a stepwise manner. These findings allow us to figure out enzymatic polyether construction in lasalocid biosynthesis. © 2012 American Chemical Society
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Machinery Management. FMO: Fundamentals of Machine Operation. Third Edition.
ERIC Educational Resources Information Center
Bowers, Wendell
This text is intended to provide a basic understanding of selecting, maintaining, and managing farm machinery. The following topics are covered in the individual chapters: dealing with typical problems in farm machinery management; measuring machine capacity; improving field efficiency; matching machine size and capacity; estimating power…
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Preventive Maintenance. FMO: Fundamentals of Machine Operation. Third Edition.
ERIC Educational Resources Information Center
Hathaway, Louis
This text is intended to provide students with basic information on conducting preventive maintenance on agricultural machinery. The following topics are covered in the individual chapters: the importance of preventive maintenance and recommended service intervals; engine intake and exhaust systems (air cleaners, turbochargers, intake and exhaust…
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Wang, Sumei; Lü, Dongyuan; Zhang, Zhenyu; Jia, Xingyuan; Yang, Lei
2018-01-01
To determine the effect of mechanical stretching load and the efficacy of postmenopausal estrogen therapy (ET) on pelvic organ prolapse (POP), vaginal fibroblasts isolated from postmenopausal women with or without POP were subjected to 0.1-Hz uniaxial cyclic mechanical stretching (CS) with 10% elongation and 10-8 M 17-β-estradiol (E2) treatment. We investigated the morphological characteristics of extracellular polymers using scanning electron microscopy (SEM) and monitored the mRNA expression of type I collagen (COL I) and type III collagen (COL III) as well as the small leucine-rich proteoglycan (SLRP) family members decorin (DCN), biglycan (BGN), fibromodulin (FMO), and lumican (LUM), using real-time quantitative polymerase chain reaction (RT-PCR). Using SEM, certain viscoelastic polymers were found to be randomly distributed among fibroblasts, which for normal fibroblasts formed clusters of plum flower-like patterns under static-culture conditions and resembled stretched strips when stretched in culture, whereas polymers among POP fibroblasts resembled stretched strips under static-cultured conditions and presented broken networks when stretched in culture. RT-PCR revealed that COL I, DCN, BGN, FMO, and LUM mRNA expression was significantly higher in POP than in normal fibroblasts under static-culture condition. Following CS, COL I and BGN mRNA expression was significantly up-regulated in normal fibroblasts, and DCN and FMO mRNA expression was down-regulated in POP fibroblasts. Following concomitant CS and E2 treatment, significantly elevated COL I and DCN mRNA expression was observed in normal fibroblasts, and significantly elevated COL I and BGN mRNA expression was observed in POP fibroblasts. COL III mRNA expression was not significantly different between the POP and normal group, and CS did not significantly affect expression in either group, though COL III was down-regulated in normal fibroblasts concomitantly treated with E2 and CS. We conclude that the morphological distribution of extracellular polymers in POP fibroblasts exhibited higher sensitivity and lower tolerance to stretching loads than do normal fibroblasts. These mechanical properties were further reflected in the transcription of COL I. Defects in the compensatory function of BGN for DCN and LUM for FMO exist in POP fibroblasts, which further affect the structure and function of COL I in response to stretching load, ultimately resulting in abnormal reconstruction of pelvic supportive connective tissues and the occurrence of POP. ET can maintain stretching-induced elevations in COL I and DCN transcription in healthy women and improve stretching-induced COL I, DCN, BGN, and FMO transcriptional changes in POP women to prevent and improve POP. Only down-regulated COL III transcription was observed upon concomitant CS and E2 treatment in normal fibroblasts, which suggests that the tensile strength, not the elasticity, of the supportive connective tissues is damaged in POP and that the higher tensile strength induced by ET in healthy fibroblasts prevents POP. These findings confirm the role of higher sensitivity and lower tolerance to mechanical stretching in the pathogenesis of POP and further provide evidence supporting the use of ET to prevent and inhibit POP in postmenopausal women.
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Agricultural Safety. FMO: Fundamentals of Machine Operation. Second Edition.
ERIC Educational Resources Information Center
John Deere Co., Moline, IL.
This manual is intended to provide students with basic information on the safe operation of farm machinery. The following topics are covered in the individual chapters: safe farm machinery operation (the importance of safety, the role of communication in safety, and types of farm accidents); human factors (human limitations and capabilities;…
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Comparative Effects of Biochar, Slag and Ferrous-Mn Ore on Lead and Cadmium Immobilization in Soil.
Mehmood, Sajid; Rizwan, Muhammad; Bashir, Saqib; Ditta, Allah; Aziz, Omar; Yong, Li Zhe; Dai, Zhihua; Akmal, Muhammad; Ahmed, Waqas; Adeel, Muhammad; Imtiaz, Muhammad; Tu, Shuxin
2018-02-01
A variety of remediation approaches have been applied to the heavy metals-contaminated soils, however, the immobilization of metals in co-contaminated soils still not cleared. Therefore, an incubation study was conducted to evaluate the instantaneous effects of different concentrations of biochar (BC), slag (SL) and Fe-Mn ore (FMO) on immobilization of Pb and Cd through the Toxicity Characteristic Leaching Procedure (TCLP) by following the the European Community Bureau of Reference (BCR), CaCl 2 and NH 4 NO 3 . The sequential extraction of BCR showed decrease in acid soluble fractions, while the residual proportions of Pb and Cd were enhanced with increasing concentrations of SL and BC. Addition of BC significantly lowered the extractable fractions of both metals by TCLP, NH 4 NO 3 and CaCl 2 as compared to SL and FMO. Among all amendments, BC incorporation into co-contaminated soil offered promising results for Pb and Cd immobilization. Overall, all amendments showed positive and long-term impact on the reclamation of co-contaminated soil with heavy metals and could deserve advance monitoring studies on a field scale.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Baker, Lewis A.; Habershon, Scott, E-mail: S.Habershon@warwick.ac.uk
Pigment-protein complexes (PPCs) play a central role in facilitating excitation energy transfer (EET) from light-harvesting antenna complexes to reaction centres in photosynthetic systems; understanding molecular organisation in these biological networks is key to developing better artificial light-harvesting systems. In this article, we combine quantum-mechanical simulations and a network-based picture of transport to investigate how chromophore organization and protein environment in PPCs impacts on EET efficiency and robustness. In a prototypical PPC model, the Fenna-Matthews-Olson (FMO) complex, we consider the impact on EET efficiency of both disrupting the chromophore network and changing the influence of (local and global) environmental dephasing. Surprisingly,more » we find a large degree of resilience to changes in both chromophore network and protein environmental dephasing, the extent of which is greater than previously observed; for example, FMO maintains EET when 50% of the constituent chromophores are removed, or when environmental dephasing fluctuations vary over two orders-of-magnitude relative to the in vivo system. We also highlight the fact that the influence of local dephasing can be strongly dependent on the characteristics of the EET network and the initial excitation; for example, initial excitations resulting in rapid coherent decay are generally insensitive to the environment, whereas the incoherent population decay observed following excitation at weakly coupled chromophores demonstrates a more pronounced dependence on dephasing rate as a result of the greater possibility of local exciton trapping. Finally, we show that the FMO electronic Hamiltonian is not particularly optimised for EET; instead, it is just one of many possible chromophore organisations which demonstrate a good level of EET transport efficiency following excitation at different chromophores. Overall, these robustness and efficiency characteristics are attributed to the highly connected nature of the chromophore network and the presence of multiple EET pathways, features which might easily be built into artificial photosynthetic systems.« less
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Brotman, Yariv; Landau, Udi; Cuadros-Inostroza, Álvaro; Takayuki, Tohge; Fernie, Alisdair R.; Chet, Ilan; Viterbo, Ada; Willmitzer, Lothar
2013-01-01
Trichoderma spp. are versatile opportunistic plant symbionts which can colonize the apoplast of plant roots. Microarrays analysis of Arabidopsis thaliana roots inoculated with Trichoderma asperelloides T203, coupled with qPCR analysis of 137 stress responsive genes and transcription factors, revealed wide gene transcript reprogramming, proceeded by a transient repression of the plant immune responses supposedly to allow root colonization. Enhancement in the expression of WRKY18 and WRKY40, which stimulate JA-signaling via suppression of JAZ repressors and negatively regulate the expression of the defense genes FMO1, PAD3 and CYP71A13, was detected in Arabidopsis roots upon Trichoderma colonization. Reduced root colonization was observed in the wrky18/wrky40 double mutant line, while partial phenotypic complementation was achieved by over-expressing WRKY40 in the wrky18 wrky40 background. On the other hand increased colonization rate was found in roots of the FMO1 knockout mutant. Trichoderma spp. stimulate plant growth and resistance to a wide range of adverse environmental conditions. Arabidopsis and cucumber (Cucumis sativus L.) plants treated with Trichoderma prior to salt stress imposition show significantly improved seed germination. In addition, Trichoderma treatment affects the expression of several genes related to osmo-protection and general oxidative stress in roots of both plants. The MDAR gene coding for monodehydroascorbate reductase is significantly up-regulated and, accordingly, the pool of reduced ascorbic acid was found to be increased in Trichoderma treated plants. 1-Aminocyclopropane-1-carboxylate (ACC)-deaminase silenced Trichoderma mutants were less effective in providing tolerance to salt stress, suggesting that Trichoderma, similarly to ACC deaminase producing bacteria, can ameliorate plant growth under conditions of abiotic stress, by lowering ameliorating increases in ethylene levels as well as promoting an elevated antioxidative capacity. PMID:23516362
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Geophysical Seepage Detection Studies, Mill Creek Dam, Walla Walla, Washington.
1984-08-01
Continued) W I "e1473 EDTION FMO SSINOVncS OlaiEiJAN 71 Unclassified SECURITY CLASSIFICATION OF THIS PA.E (When Dea Entered) I S%- Unclassified...cross the axis of the dam. In the third case, the seeping or streaming water must generate a detectable anomaly. The three functions in the title of
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Hanlon, Steven P; Camattari, Andrea; Abad, Sandra; Glieder, Anton; Kittelmann, Matthias; Lütz, Stephan; Wirz, Beat; Winkler, Margit
2012-06-18
A panel of human flavin monooxygenases were heterologously expressed in E. coli to obtain ready-to-use biocatalysts for the in vitro preparation of human drug metabolites. Moclobemide-N-oxide (65 mg) was the first high-priced metabolite prepared with recombinant hFMO3 on the multi-milligram scale.
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NASA Astrophysics Data System (ADS)
Moradi, Morteza; Nouraliei, Milad; Moradi, Reza
2017-03-01
Phenylpropanolamine (PPA) is a popular drug of abuse and its detection is of great importance for police and drug communities. Herein, we investigated the electronic sensitivity and reactivity of pristine, Al and Si doped C60 fullerenes to the PPA drug, using density functional theory calculations. Two adsorption mechanisms were predicted for PPA on the pristine C60 including cycloaddition and adsorption via -NH2 group. It was found that the pristine C60 has a good sensitivity to this drug but suffers from a weak interaction (adsorption energy -0.1 kcal/mol) because of structural deformation and aromaticity break. The PPA is adsorbed on the Al or Si doped C60 from its -OH or -NH2 groups. The Al-doping significantly improves the reactivity of C60 but decreases its electronic sensitivity. Unlike the Al-doping, the Si-doping increases both the reactivity and electronic sensitivity to the PPA drug. At the presence of PPA drug, the conductivity of the Si-doped C60 considerably increases due to the HOMO-LUMO gap reduction by about 30.3%. Different analyses were used to obtain the results including nucleus independent chemical shift (NICS), density of states (DOS), molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), etc.
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Han, Chunmiao; Zhang, Zhensong; Xu, Hui; Li, Jing; Zhao, Yi; Yan, Pengfei; Liu, Shiyong
2013-01-21
A series of donor (D)-π-acceptor (A)-type phosphine-oxide hosts (DBF(x) POPhCz(n)), which were composed of phenylcarbazole, dibenzofuran (DBF), and diphenylphosphine-oxide (DPPO) moieties, were designed and synthesized. Phenyl π-spacer groups were inserted between the carbazolyl and DBF groups, which effectively weakened the charge transfer and triplet-excited-state extension. As the result, the first triplet energy levels (T(1)) of DBF(x)POPhCz(n) are elevated to about 3.0 eV, 0.1 eV higher than their D-A-type analogues. Nevertheless, the electrochemical analysis and DFT calculations demonstrated the ambipolar characteristics of DBF(x)POPhCz(n). The phenyl π spacers hardly influenced the frontier molecular orbital (FMO) energy levels and the carrier-transporting ability of the materials. Therefore, these D-π-A systems are endowed with higher T(1) states, as well as comparable electrical properties to D-A systems. Phosphorescent blue-light-emitting diodes (PHOLEDs) that were based on DBF(x)POPhCz(n) not only inherited the ultralow driving voltages (2.4 V for onset, about 2.8 V at 200 cd m(-2), and <3.4 V at 1000 cd m(-2)) but also had much-improved efficiencies, including about 26 cd A(-1) for current efficiency, 30 Lm W(-1) for power efficiency, and 13% for external quantum efficiency, which were more than twice the values of devices that are based on conventional unipolar host materials. This performance makes DBFDPOPhCz(n) among the best hosts for ultralow-voltage-driven blue PHOLEDs reported so far. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Abstract
Earlier studies in our laboratory have demonstrated a reduction of flavin-containing monooxygenase (FMO) activity when salt-water adapted euryhaline fish were transferred to water of less salinity. Since FMOs have been shown to be responsible for the bioact...
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Taghavi, Taraneh; St. Helen, Gideon; Benowitz, Neal L.; Tyndale, Rachel F.
2017-01-01
OBJECTIVES Nicotine metabolism rates differ greatly among individuals, even after controlling for variation in the major nicotine metabolizing enzyme, CYP2A6. In this study, the impact of genetic variation in alternative metabolic enzymes and transporters on nicotine and cotinine pharmacokinetics and smoking was investigated. METHODS We examined the impact of UGT2B10, UGT2B17, FMO3, NAT1, and OCT2 variation on pharmacokinetics and smoking (total nicotine equivalents and topography), before and after stratifying by CYP2A6 genotype in 60 African American smokers who received a simultaneous intravenous infusion of deuterium-labeled nicotine and cotinine. RESULTS Variants in UGT2B10 and UGT2B17 were associated with urinary glucuronidation ratios (glucuronide/free substrate). UGT2B10 rs116294140 was associated with significant alterations in cotinine and modest alterations in nicotine pharmacokinetics. These alterations, however, were not sufficient to change nicotine intake or topography. Neither UGT2B10 rs61750900, UGT2B17*2, FMO3 rs2266782, nor NAT1 rs13253389 altered nicotine or cotinine pharmacokinetics among all subjects (n=60); or among individuals with reduced CYP2A6 activity (n=23). The organic cation transporter OCT2 rs316019 significantly increased nicotine and cotinine Cmax (p=0.005, p=0.02, respectively) and decreased nicotine clearance (p=0.05). UGT2B10 rs116294140 had no significant impact on the plasma or urinary trans-3’-hydroxycotinine/cotinine ratio, commonly used as a biomarker of CYP2A6 activity. CONCLUSIONS We demonstrated that polymorphisms in genes other than CYP2A6 represent minor sources of variation in nicotine pharmacokinetics, insufficient to alter smoking in African Americans. The change in cotinine pharmacokinetics with UGT2B10 rs116294140 highlights the UGT2B10 gene as a source of variability in cotinine as a biomarker of tobacco exposure among African American smokers. PMID:28178031
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Quantum population and entanglement evolution in photosynthetic process
NASA Astrophysics Data System (ADS)
Zhu, Jing
Applications of the concepts of quantum information theory are usually related to the powerful and counter-intuitive quantum mechanical effects of superposition, interference and entanglement. In this thesis, I examine the role of coherence and entanglement in complex chemical systems. The research has focused mainly on two related projects: The first project is developing a theoretical model to explain the recent ultrafast experiments on excitonic migration in photosynthetic complexes that show long-lived coherence of the order of hundreds of femtoseconds and the second project developing the Grover algorithm for global optimization of complex systems. The first part can be divided into two sections. The first section is investigating the theoretical frame about the transfer of electronic excitation energy through the Fenna-Matthews-Olson (FMO) pigment-protein complex. The new developed modified scaled hierarchical equation of motion (HEOM) approach is employed for simulating the open quantum system. The second section is investigating the evolution of entanglement in the FMO complex based on the simulation result via scaled HEOM approach. We examine the role of multipartite entanglement in the FMO complex by direct computation of the convex roof optimization for a number of different measures, including pairwise, triplet, quadruple and quintuple sites entanglement. Our results support the hypothesis that multipartite entanglement is maximum primary along the two distinct electronic energy transfer pathways. The second part of this thesis can be separated into two sections. The first section demonstrated that a modified Grover's quantum algorithm can be applied to real problems of finding a global minimum using modest numbers of quantum bits. Calculations of the global minimum of simple test functions and Lennard-Jones clusters have been carried out on a quantum computer simulator using a modified Grover's algorithm. The second section is implementing the basic quantum logical gates upon arrays of trapped ultracold polar molecules as qubits for the quantum computer. Utilized herein is the Multi-Target Optimal Control Theory (MTOCT) as a means of manipulating the initial-to-target transition probability via external laser field. The detailed calculation is applied for the SrO molecule, an ideal candidate in proposed quantum computers using arrays of trapped ultra-cold polar molecules.
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TH-AB-BRA-02: Automated Triplet Beam Orientation Optimization for MRI-Guided Co-60 Radiotherapy
DOE Office of Scientific and Technical Information (OSTI.GOV)
Nguyen, D; Thomas, D; Cao, M
2016-06-15
Purpose: MRI guided Co-60 provides daily and intrafractional MRI soft tissue imaging for improved target tracking and adaptive radiotherapy. To remedy the low output limitation, the system uses three Co-60 sources at 120° apart, but using all three sources in planning is considerably unintuitive. We automate the beam orientation optimization using column generation, and then solve a novel fluence map optimization (FMO) problem while regularizing the number of MLC segments. Methods: Three patients—1 prostate (PRT), 1 lung (LNG), and 1 head-and-neck boost plan (H&NBoost)—were evaluated. The beamlet dose for 180 equally spaced coplanar beams under 0.35 T magnetic field wasmore » calculated using Monte Carlo. The 60 triplets were selected utilizing the column generation algorithm. The FMO problem was formulated using an L2-norm minimization with anisotropic total variation (TV) regularization term, which allows for control over the number of MLC segments. Our Fluence Regularized and Optimized Selection of Triplets (FROST) plans were compared against the clinical treatment plans (CLN) produced by an experienced dosimetrist. Results: The mean PTV D95, D98, and D99 differ by −0.02%, +0.12%, and +0.44% of the prescription dose between planning methods, showing same PTV dose coverage. The mean PTV homogeneity (D95/D5) was at 0.9360 (FROST) and 0.9356 (CLN). R50 decreased by 0.07 with FROST. On average, FROST reduced Dmax and Dmean of OARs by 6.56% and 5.86% of the prescription dose. The manual CLN planning required iterative trial and error runs which is very time consuming, while FROST required minimal human intervention. Conclusions: MRI guided Co-60 therapy needs the output of all sources yet suffers from unintuitive and laborious manual beam selection processes. Automated triplet orientation optimization is shown essential to overcome the difficulty and improves the dosimetry. A novel FMO with regularization provides additional controls over the number of MLC segments and treatment time. Varian Medical Systems; NIH grant R01CA188300; NIH grant R43CA183390.« less
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Sex-related differences in murine hepatic transcriptional and proteomic responses to TCDD
DOE Office of Scientific and Technical Information (OSTI.GOV)
Prokopec, Stephenie D.; Watson, John D.; Lee, Jamie
2,3,7,8-Tetrachlorodibenzo-p-dioxin (TCDD) is an environmental contaminant that produces myriad toxicities in most mammals. In rodents alone, there is a huge divergence in the toxicological response across species, as well as among different strains within a species. But there are also significant differences between males and females animals of a single strain. These differences are inconsistent across model systems: the severity of toxicity is greater in female rats than males, while male mice and guinea pigs are more sensitive than females. Because the specific events that underlie this difference remain unclear, we characterized the hepatic transcriptional response of adult male andmore » female C57BL/6 mice to 500 μg/kg TCDD at multiple time-points. The transcriptional profile diverged significantly between the sexes. Female mice demonstrated a large number of altered transcripts as early as 6 h following treatment, suggesting a large primary response. Conversely, male animals showed the greatest TCDD-mediated response 144 h following exposure, potentially implicating significant secondary responses. Nr1i3 was statistically significantly induced at all time-points in the sensitive male animals. This mRNA encodes the constitutive androstane receptor (CAR), a transcription factor involved in the regulation of xenobiotic metabolism, lipid metabolism, cell cycle and apoptosis. Surprisingly though, changes at the protein level (aside from the positive control, CYP1A1) were modest, with only FMO3 showing clear induction, and no genes with sex-differences. Thus, while male and female mice show transcriptional differences in their response to TCDD, their association with TCDD-induced toxicities remains unclear. - Highlights: • Differences exist between the toxicity phenotypes to TCDD in male and female mice. • TCDD-mediated transcriptomic differences were identified between the sexes. • Resistant female mice displayed a large, early-onset, transcriptomic response. • Sensitive male mice displayed a large, late-onset, transcriptomic response. • Fmo2, Fmo3 and Nr1i3 were induced across the time-course in only male mice.« less
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DOE Office of Scientific and Technical Information (OSTI.GOV)
O'Connor, Meeghan A., E-mail: meeghan.oconnor@boehringer-ingelheim.com; Boehringer Ingelheim Pharmaceuticals Inc., 900 Ridgebury Road, Ridgefield, CT 06877-0368; Koza-Taylor, Petra, E-mail: petra.h.koza-taylor@pfizer.com
Pretreatment of mice with a low hepatotoxic dose of acetaminophen (APAP) results in resistance to a subsequent, higher dose of APAP. This mouse model, termed APAP autoprotection was used here to identify differentially expressed genes and cellular pathways that could contribute to this development of resistance to hepatotoxicity. Male C57BL/6J mice were pretreated with APAP (400 mg/kg) and then challenged 48 h later with 600 mg APAP/kg. Livers were obtained 4 or 24 h later and total hepatic RNA was isolated and hybridized to Affymetrix Mouse Genome MU430{sub 2} GeneChip. Statistically significant genes were determined and gene expression changes weremore » also interrogated using the Causal Reasoning Engine (CRE). Extensive literature review narrowed our focus to methionine adenosyl transferase-1 alpha (MAT1A), nuclear factor (erythroid-derived 2)-like 2 (Nrf2), flavin-containing monooxygenase 3 (Fmo3) and galectin-3 (Lgals3). Down-regulation of MAT1A could lead to decreases in S-adenosylmethionine (SAMe), which is known to protect against APAP toxicity. Nrf2 activation is expected to play a role in protective adaptation. Up-regulation of Lgals3, one of the genes supporting the Nrf2 hypothesis, can lead to suppression of apoptosis and reduced mitochondrial dysfunction. Fmo3 induction suggests the involvement of an enzyme not known to metabolize APAP in the development of tolerance to APAP toxicity. Subsequent quantitative RT-PCR and immunochemical analysis confirmed the differential expression of some of these genes in the APAP autoprotection model. In conclusion, our genomics strategy identified cellular pathways that might further explain the molecular basis for APAP autoprotection. - Highlights: • Differential expression of genes in mice resistant to acetaminophen hepatotoxicity. • Increased gene expression of Flavin-containing monooxygenase 3 and Galectin-3. • Decrease in MAT1A expression and compensatory hepatocellular regeneration. • Two distinct gene expression patterns support contrasting Nrf2 responses. • Genomics identification of pathways relevant to resistance to APAP hepatotoxicity.« less
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Okamoto, Akisumi; Yano, Atsushi; Nomura, Kazuya; Higai, Shin'ichi; Kurita, Noriyuki
2014-05-01
The molecular pathogenesis of Alzheimer's disease (AD) is deeply involved in aggregations of amyloid β-proteins (Aβ) in a diseased brain. The recent experimental studies indicated that the mutation of Asp23 by Asn (D23N) within the coding sequence of Aβ increases the risk for the pathogeny of cerebral amyloid angiopathy and early-onset familial ADs. Fibrils of the D23N mutated Aβs can form both parallel and antiparallel structures, and the parallel one is considered to be associated with the pathogeny. However, the structure and the aggregation mechanism of the mutated Aβ fibrils are not elucidated at atomic and electronic levels. We here investigated solvated structures of the two types of Aβ dimers, each of which is composed of the wild-type or the D23N mutated Aβ, using classical molecular mechanics and ab initio fragment molecular orbital (FMO) methods, in order to reveal the effect of the D23N mutation on the structure of Aβ dimer as well as the specific interactions between the Aβ monomers. The results elucidate that the effect of the D23N mutation is significant for the parallel structure of Aβ dimer and that the solvating water molecules around the Aβ dimer have significant contribution to the stability of Aβ dimer. Copyright © 2014 Elsevier Inc. All rights reserved.
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2013-07-18
Department of the Navy ERP Enterprise Resource Planning FMO Office of Financial Operations NAVAIR Naval Air Systems Command NAVSEA Naval...supported by business processes in the Navy Enterprise Resource Planning ( ERP ) system for the Aircraft, Shipbuilding, and Weapons Procurement...appropriations. What We Found Department of the Navy Office of Financial Operations officials did not use the Navy ERP system to support $416 billion in
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Importance of dispersion and electron correlation in ab initio protein folding.
He, Xiao; Fusti-Molnar, Laszlo; Cui, Guanglei; Merz, Kenneth M
2009-04-16
Dispersion is well-known to be important in biological systems, but the effect of electron correlation in such systems remains unclear. In order to assess the relationship between the structure of a protein and its electron correlation energy, we employed both full system Hartree-Fock (HF) and second-order Møller-Plesset perturbation (MP2) calculations in conjunction with the Polarizable Continuum Model (PCM) on the native structures of two proteins and their corresponding computer-generated decoy sets. Because of the expense of the MP2 calculation, we have utilized the fragment molecular orbital method (FMO) in this study. We show that the sum of the Hartree-Fock (HF) energy and force field (LJ6)-derived dispersion energy (HF + LJ6) is well correlated with the energies obtained using second-order Møller-Plesset perturbation (MP2) theory. In one of the two examples studied, the correlation energy as well as the empirical dispersive energy term was able to discriminate between native and decoy structures. On the other hand, for the second protein we studied, neither the correlation energy nor dispersion energy showed discrimination capabilities; however, the ab initio MP2 energy and the HF+LJ6 both ranked the native structure correctly. Furthermore, when we randomly scrambled the Lennard-Jones parameters, the correlation between the MP2 energy and the sum of the HF energy and dispersive energy (HF+LJ6) significantly drops, which indicates that the choice of Lennard-Jones parameters is important.
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Bernsdorff, Friederike; Döring, Anne-Christin; Gruner, Katrin; Schuck, Stefan; Bräutigam, Andrea; Zeier, Jürgen
2016-01-01
We investigated the relationships of the two immune-regulatory plant metabolites, salicylic acid (SA) and pipecolic acid (Pip), in the establishment of plant systemic acquired resistance (SAR), SAR-associated defense priming, and basal immunity. Using SA-deficient sid2, Pip-deficient ald1, and sid2 ald1 plants deficient in both SA and Pip, we show that SA and Pip act both independently from each other and synergistically in Arabidopsis thaliana basal immunity to Pseudomonas syringae. Transcriptome analyses reveal that SAR establishment in Arabidopsis is characterized by a strong transcriptional response systemically induced in the foliage that prepares plants for future pathogen attack by preactivating multiple stages of defense signaling and that SA accumulation upon SAR activation leads to the downregulation of photosynthesis and attenuated jasmonate responses systemically within the plant. Whereas systemic Pip elevations are indispensable for SAR and necessary for virtually the whole transcriptional SAR response, a moderate but significant SA-independent component of SAR activation and SAR gene expression is revealed. During SAR, Pip orchestrates SA-dependent and SA-independent priming of pathogen responses in a FLAVIN-DEPENDENT-MONOOXYGENASE1 (FMO1)-dependent manner. We conclude that a Pip/FMO1 signaling module acts as an indispensable switch for the activation of SAR and associated defense priming events and that SA amplifies Pip-triggered responses to different degrees in the distal tissue of SAR-activated plants. PMID:26672068
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Role of Free Radicals and Biotransformation in Trichloronitrobenzene-Induced Nephrotoxicity In Vitro
Rankin, Gary O.; Tyree, Connor; Pope, Deborah; Tate, Jordan; Racine, Christopher; Anestis, Dianne K.; Brown, Kathleen C.; Dial, Mason; Valentovic, Monica A.
2017-01-01
This study determined the comparative nephrotoxic potential of four trichloronitrobenzenes (TCNBs) (2,3,4-; 2,4,5-; 2,4,6-; and 3,4,5-TCNB) and explored the effects of antioxidants and biotransformation inhibitors on TCNB-induced cytotoxicity in isolated renal cortical cells (IRCC) from male Fischer 344 rats. IRCC were incubated with a TCNB up to 1.0 mM for 15–120 min. Pretreatment with an antioxidant or cytochrome P450 (CYP), flavin monooxygenase (FMO), or peroxidase inhibitor was used in some experiments. Among the four TCNBs, the order of decreasing nephrotoxic potential was approximately 3,4,5- > 2,4,6- > 2,3,4- > 2,4,5-TCNB. The four TCNBs exhibited a similar profile of attenuation of cytotoxicity in response to antioxidant pretreatments. 2,3,4- and 3,4,5-TCNB cytotoxicity was attenuated by most of the biotransformation inhibitors tested, 2,4,5-TCNB cytotoxicity was only inhibited by isoniazid (CYP 2E1 inhibitor), and 2,4,6-TCNB-induced cytotoxicity was inhibited by one CYP inhibitor, one FMO inhibitor, and one peroxidase inhibitor. All of the CYP specific inhibitors tested offered some attenuation of 3,4,5-TCNB cytotoxicity. These results indicate that 3,4,5-TCNB is the most potent nephrotoxicant, free radicals play a role in the TCNB cytotoxicity, and the role of biotransformation in TCNB nephrotoxicity in vitro is variable and dependent on the position of the chloro groups. PMID:28561793
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Rankin, Gary O; Tyree, Connor; Pope, Deborah; Tate, Jordan; Racine, Christopher; Anestis, Dianne K; Brown, Kathleen C; Dial, Mason; Valentovic, Monica A
2017-05-31
This study determined the comparative nephrotoxic potential of four trichloronitrobenzenes (TCNBs) (2,3,4-; 2,4,5-; 2,4,6-; and 3,4,5-TCNB) and explored the effects of antioxidants and biotransformation inhibitors on TCNB-induced cytotoxicity in isolated renal cortical cells (IRCC) from male Fischer 344 rats. IRCC were incubated with a TCNB up to 1.0 mM for 15-120 min. Pretreatment with an antioxidant or cytochrome P450 (CYP), flavin monooxygenase (FMO), or peroxidase inhibitor was used in some experiments. Among the four TCNBs, the order of decreasing nephrotoxic potential was approximately 3,4,5- > 2,4,6- > 2,3,4- > 2,4,5-TCNB. The four TCNBs exhibited a similar profile of attenuation of cytotoxicity in response to antioxidant pretreatments. 2,3,4- and 3,4,5-TCNB cytotoxicity was attenuated by most of the biotransformation inhibitors tested, 2,4,5-TCNB cytotoxicity was only inhibited by isoniazid (CYP 2E1 inhibitor), and 2,4,6-TCNB-induced cytotoxicity was inhibited by one CYP inhibitor, one FMO inhibitor, and one peroxidase inhibitor. All of the CYP specific inhibitors tested offered some attenuation of 3,4,5-TCNB cytotoxicity. These results indicate that 3,4,5-TCNB is the most potent nephrotoxicant, free radicals play a role in the TCNB cytotoxicity, and the role of biotransformation in TCNB nephrotoxicity in vitro is variable and dependent on the position of the chloro groups.
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Yamazaki-Nishioka, Miho; Shimizu, Makiko; Suemizu, Hiroshi; Nishiwaki, Megumi; Mitsui, Marina; Yamazaki, Hiroshi
2018-02-01
1. Benzydamine is used clinically as a nonsteroidal anti-inflammatory drug in oral rinses and is employed in preclinical research as a flavin-containing monooxygenase (FMO) probe substrate. In this study, plasma concentrations of benzydamine and its primary N-oxide and N-demethylated metabolites were investigated in control TK-NOG mice, in humanized-liver mice, and in mice whose liver cells had been ablated with ganciclovir. 2. Following oral administration of benzydamine (10 mg/kg) in humanized-liver TK-NOG mice, plasma concentrations of benzydamine N-oxide were slightly higher than those of demethyl benzydamine. In contrast, in control and ganciclovir-treated TK-NOG mice, concentrations of demethyl benzydamine were slightly higher than those of benzydamine N-oxide. 3. Simulations of human plasma concentrations of benzydamine and its N-oxide were achieved using simplified physiologically based pharmacokinetic models based on data from control TK-NOG mice and from reported benzydamine concentrations after low-dose administration in humans. Estimated clearance rates based on data from humanized-liver and ganciclovir-treated TK-NOG mice were two orders magnitude high. 4. The pharmacokinetic profiles of benzydamine were different for control and humanized-liver TK-NOG mice. Humanized-liver mice are generally accepted human models; however, drug oxidation in mouse kidney might need to be considered when probe substrates undergo FMO-dependent drug oxidation in mouse liver and kidney.
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Sorokin, Alexander V; Kotani, Kazuhiko; Bushueva, Olga Y; Polonikov, Alexey V
2016-04-01
The cardio-ankle vascular index is a measure of arterial stiffness, whereas oxidative stress underlies arterial pathology. This study aimed to investigate the association between the cardio-ankle vascular index and antioxidant-related gene polymorphisms in young Russians. A total of 89 patients (mean age, 21.6 years) were examined by the cardio-ankle vascular index and for 15 gene polymorphisms related to antioxidant enzymes including FMO3 (flavin-containing monooxygenase 3), GPX1 (glutathione peroxidase 1), and GPX4 (glutathione peroxidase 4). A higher cardio-ankle vascular index level was detected in carriers with the KK-genotype of FMO3 polymorphism rs2266782 than in those without (mean levels: 6.2 versus 5.6, respectively, p<0.05). Similarly, a higher cardio-ankle vascular index level was seen in carriers with the CC-genotype of GPX4 polymorphism rs713041 than in those without (6.0 versus 5.5, respectively, p<0.05). We did not observe significant associations between the cardio-ankle vascular index levels and the other gene polymorphisms. Although carriers with the LL-genotype of GPX1 polymorphism rs1050450 showed a higher diastolic blood pressure level than those without, the polymorphism did not affect the cardio-ankle vascular index level. This study showed a significant association between rs2266782 and rs713041 polymorphisms and arterial stiffness, as measured by the cardio-ankle vascular index, in young Russians. The pathways utilised by antioxidant enzymes may be responsible for early arterial stiffening in the Russian population.
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Bernsdorff, Friederike; Döring, Anne-Christin; Gruner, Katrin; Schuck, Stefan; Bräutigam, Andrea; Zeier, Jürgen
2016-01-01
We investigated the relationships of the two immune-regulatory plant metabolites, salicylic acid (SA) and pipecolic acid (Pip), in the establishment of plant systemic acquired resistance (SAR), SAR-associated defense priming, and basal immunity. Using SA-deficient sid2, Pip-deficient ald1, and sid2 ald1 plants deficient in both SA and Pip, we show that SA and Pip act both independently from each other and synergistically in Arabidopsis thaliana basal immunity to Pseudomonas syringae. Transcriptome analyses reveal that SAR establishment in Arabidopsis is characterized by a strong transcriptional response systemically induced in the foliage that prepares plants for future pathogen attack by preactivating multiple stages of defense signaling and that SA accumulation upon SAR activation leads to the downregulation of photosynthesis and attenuated jasmonate responses systemically within the plant. Whereas systemic Pip elevations are indispensable for SAR and necessary for virtually the whole transcriptional SAR response, a moderate but significant SA-independent component of SAR activation and SAR gene expression is revealed. During SAR, Pip orchestrates SA-dependent and SA-independent priming of pathogen responses in a FLAVIN-DEPENDENT-MONOOXYGENASE1 (FMO1)-dependent manner. We conclude that a Pip/FMO1 signaling module acts as an indispensable switch for the activation of SAR and associated defense priming events and that SA amplifies Pip-triggered responses to different degrees in the distal tissue of SAR-activated plants. © 2016 American Society of Plant Biologists. All rights reserved.
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Usmani, Khawja A; Chen, Weichao G; Sadeque, Abu J M
2012-04-01
Lorcaserin, a selective serotonin 5-hydroxytryptamine 2C receptor agonist, is being developed for weight management. The oxidative metabolism of lorcaserin, mediated by recombinant human cytochrome P450 (P450) and flavin-containing monooxygenase (FMO) enzymes, was examined in vitro to identify the enzymes involved in the generation of its primary oxidative metabolites, N-hydroxylorcaserin, 7-hydroxylorcaserin, 5-hydroxylorcaserin, and 1-hydroxylorcaserin. Human CYP1A2, CYP2A6, CYP2B6, CYP2C19, CYP2D6, CYP3A4, and FMO1 are major enzymes involved in N-hydroxylorcaserin; CYP2D6 and CYP3A4 are enzymes involved in 7-hydroxylorcaserin; CYP1A1, CYP1A2, CYP2D6, and CYP3A4 are enzymes involved in 5-hydroxylorcaserin; and CYP3A4 is an enzyme involved in 1-hydroxylorcaserin formation. In 16 individual human liver microsomal preparations (HLM), formation of N-hydroxylorcaserin was correlated with CYP2B6, 7-hydroxylorcaserin was correlated with CYP2D6, 5-hydroxylorcaserin was correlated with CYP1A2 and CYP3A4, and 1-hydroxylorcaserin was correlated with CYP3A4 activity at 10.0 μM lorcaserin. No correlation was observed for N-hydroxylorcaserin with any P450 marker substrate activity at 1.0 μM lorcaserin. N-Hydroxylorcaserin formation was not inhibited by CYP1A2, CYP2A6, CYP2B6, CYP2C19, CYP2D6, and CYP3A4 inhibitors at the highest concentration tested. Furafylline, quinidine, and ketoconazole, selective inhibitors of CYP1A2, CYP2D6, and CYP3A4, respectively, inhibited 5-hydroxylorcaserin (IC(50) = 1.914 μM), 7-hydroxylorcaserin (IC(50) = 0.213 μM), and 1-hydroxylorcaserin formation (IC(50) = 0.281 μM), respectively. N-Hydroxylorcaserin showed low and high K(m) components in HLM and 7-hydroxylorcaserin showed lower K(m) than 5-hydroxylorcaserin and 1-hydroxylorcaserin in HLM. The highest intrinsic clearance was observed for N-hydroxylorcaserin, followed by 7-hydroxylorcaserin, 5-hydroxylorcaserin, and 1-hydroxylorcaserin in HLM. Multiple human P450 and FMO enzymes catalyze the formation of four primary oxidative metabolites of lorcaserin, suggesting that lorcaserin has a low probability of drug-drug interactions by concomitant medications.
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Optimization of Organic Solar Cells: Materials, Devices and Interfaces
NASA Astrophysics Data System (ADS)
Zhou, Nanjia
Due to the increasing demand for sustainable clean energy, photovoltaic cells have received intensified attention in the past decade in both academia and industry. Among the types of cells, organic photovoltaic (OPV) cells offer promise as alternatives to conventional inorganic-type solar cells owning to several unique advantages such as low material and fabrication cost. To maximize power conversion efficiencies (PCEs), extensive research efforts focus on frontier molecular orbital (FMO) energy engineering of photoactive materials. Towards this objective, a series of novel donor polymers incorporating a new building block, bithiophene imide (BTI) group are developed, with narrow bandgap and low-lying highest occupied molecular orbital (HOMO) energies to increase short circuit current density, Jsc, and open circuit voltage, Voc.. Compared to other PV technologies, OPVs often suffer from large internal recombination loss and relatively low fill factors (FFs) <70%. Through a combination of materials design and device architecture optimization strategies to improve both microscopic and macroscopic thin film morphology, OPVs with PCEs up to 8.7% and unprecedented FF approaching 80% are obtained. Such high FF are close to those typically achieved in amorphous Si solar cells. Systematic variations of polymer chemical structures lead to understanding of structure-property relationships between polymer geometry and the resulting blend film morphology characteristics which are crucial for achieving high local mobilities and long carrier lifetimes. Instead of using fullerene as the acceptors, an alternative type of OPV is developed employing a high electron mobility polymer, P(NDI2OD-T2), as the acceptor. To improve the all-polymer blend film morphology, the influence of basic solvent properties such as solvent boiling point and solubility on polymer phase separation and charge transport properties is investigated, yielding to a high PCE of 2.7% for all-polymer solar cells. To take advantages of the inherent mechanical flexibility associated with organic materials, the development of transparent, flexible substrates to replace the conventionally used polycrystalline ITO electrodes is highly desirable. Employing an ultraflexible amorphous zinc indium tin oxide (a-ZITO) transparent conducting oxide (TCO), highly efficient OPVs with similar PCEs to rigid ones are obtained. Furthermore, these cells show no significant PCE reduction under controlled bending test.
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Ha, Yang; Tenderholt, Adam L; Holm, Richard H; Hedman, Britt; Hodgson, Keith O; Solomon, Edward I
2014-06-25
Sulfur K-edge X-ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations have been used to determine the electronic structures of two complexes [Mo(IV)O(bdt)2](2-) and [Mo(VI)O2(bdt)2](2-) (bdt = benzene-1,2-dithiolate(2-)) that relate to the reduced and oxidized forms of sulfite oxidase (SO). These are compared with those of previously studied dimethyl sulfoxide reductase (DMSOr) models. DFT calculations supported by the data are extended to evaluate the reaction coordinate for oxo transfer to a phosphite ester substrate. Three possible transition states are found with the one at lowest energy, stabilized by a P-S interaction, in good agreement with experimental kinetics data. Comparison of both oxo transfer reactions shows that in DMSOr, where the oxo is transferred from the substrate to the metal ion, the oxo transfer induces electron transfer, while in SO, where the oxo transfer is from the metal site to the substrate, the electron transfer initiates oxo transfer. This difference in reactivity is related to the difference in frontier molecular orbitals (FMO) of the metal-oxo and substrate-oxo bonds. Finally, these experimentally related calculations are extended to oxo transfer by sulfite oxidase. The presence of only one dithiolene at the enzyme active site selectively activates the equatorial oxo for transfer, and allows facile structural reorganization during turnover.
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Orbit Maneuver for Responsive Coverage Using Electric Propulsion
2010-03-01
24 4. Results and Analysis ...Orbit Analysis ............................................................................28 Figure 3.6 Circular Orbit Analysis ...29 Figure 3.7 Elliptical Orbit Analysis
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NASA Astrophysics Data System (ADS)
Wang, Hui; Li, Xu; Gao, Liang; Zhai, Jiao; Liu, Ru; Gao, Xueyun; Wang, Dongqi; Zhao, Lina
2016-06-01
Peptide coated gold nanoclusters (AuNCs) have a precise molecular formula and atomic structure, which are critical for their unique applications in targeting specific proteins either for protein analysis or drug design. To date, a study of the crystal structure of peptide coated AuNCs is absent primarily due to the difficulty of obtaining their crystalline phases in an experiment. Here we study a typical peptide coated AuNC (Au24Peptide8, Peptide = H2N-CCYKKKKQAGDV-COOH, Anal. Chem., 2015, 87, 2546) to figure out its atomic structure and electronic structure using a theoretical method for the first time. In this work, we identify the explicit configuration of the essential structure of Au24Peptide8, Au24(Cys-Cys)8, using density functional theory (DFT) computations and optical spectroscopic experiments, where Cys denotes cysteine without H bonded to S. As the first multidentate ligand binding AuNC, Au24(Cys-Cys)8 is characterized as a distorted Au13 core with Oh symmetry covered by two Au(Cys-Cys) and three Au3(Cys-Cys)2 staple motifs in its atomic structure. The most stable configuration of Au24(Cys-Cys)8 is confirmed by comparing its UV-vis absorption spectrum from time-dependent density-functional theory (TDDFT) calculations with optical absorption measurements, and these results are consistent with each other. Furthermore, we carry out frontier molecular orbital (FMO) calculations to elucidate that the electronic structure of Au24(Cys-Cys)8 is different from that of Au24(SR)20 as they have a different Au/S ratio, where SR represents alkylthiolate. Importantly, the different ligand coatings, Cys-Cys and SR, in Au24(Cys-Cys)8 and Au24(SR)20 cause the different Au/S ratios in the coated Au24. The reason is that the Au/S ratio is crucial in determining the size of the Au core of the ligand protected AuNC, and the size of the Au core corresponds to a specific electronic structure. By the adjustment of ligand coatings from alkylthiolate to peptide, the Au/S ratio could be controlled to generate different AuNCs with versatile electronic structures, optical properties and reaction stabilities. Therefore, we propose a universal approach to obtain a specific Au/S ratio of ligand coated AuNCs by adjusting the ligand composition, thus controlling the chemicophysical properties of AuNCs with ultimately the same number of Au atoms.Peptide coated gold nanoclusters (AuNCs) have a precise molecular formula and atomic structure, which are critical for their unique applications in targeting specific proteins either for protein analysis or drug design. To date, a study of the crystal structure of peptide coated AuNCs is absent primarily due to the difficulty of obtaining their crystalline phases in an experiment. Here we study a typical peptide coated AuNC (Au24Peptide8, Peptide = H2N-CCYKKKKQAGDV-COOH, Anal. Chem., 2015, 87, 2546) to figure out its atomic structure and electronic structure using a theoretical method for the first time. In this work, we identify the explicit configuration of the essential structure of Au24Peptide8, Au24(Cys-Cys)8, using density functional theory (DFT) computations and optical spectroscopic experiments, where Cys denotes cysteine without H bonded to S. As the first multidentate ligand binding AuNC, Au24(Cys-Cys)8 is characterized as a distorted Au13 core with Oh symmetry covered by two Au(Cys-Cys) and three Au3(Cys-Cys)2 staple motifs in its atomic structure. The most stable configuration of Au24(Cys-Cys)8 is confirmed by comparing its UV-vis absorption spectrum from time-dependent density-functional theory (TDDFT) calculations with optical absorption measurements, and these results are consistent with each other. Furthermore, we carry out frontier molecular orbital (FMO) calculations to elucidate that the electronic structure of Au24(Cys-Cys)8 is different from that of Au24(SR)20 as they have a different Au/S ratio, where SR represents alkylthiolate. Importantly, the different ligand coatings, Cys-Cys and SR, in Au24(Cys-Cys)8 and Au24(SR)20 cause the different Au/S ratios in the coated Au24. The reason is that the Au/S ratio is crucial in determining the size of the Au core of the ligand protected AuNC, and the size of the Au core corresponds to a specific electronic structure. By the adjustment of ligand coatings from alkylthiolate to peptide, the Au/S ratio could be controlled to generate different AuNCs with versatile electronic structures, optical properties and reaction stabilities. Therefore, we propose a universal approach to obtain a specific Au/S ratio of ligand coated AuNCs by adjusting the ligand composition, thus controlling the chemicophysical properties of AuNCs with ultimately the same number of Au atoms. Electronic supplementary information (ESI) available: The MALDI-TOF-MS identification of Au24Peptide8, the structural divisions of Au24(Cys-Cys)8 obtained based on the ``divide and protect'' approach, the structure of level-1 and -3 staple motifs, the relative energies of all stable configurations of Au24(Cys-Cys)8, orbital components of Iso1 of Au24(Cys-Cys)8, electronic structure comparison between Au24(Cys-Cys)8 and Au24(SR)20, and the coordination of Iso1. See DOI: 10.1039/c5nr08727a
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Theoretical characterisation of highly efficient dye-sensitised solar cells
NASA Astrophysics Data System (ADS)
Shalabi, A. S.; El Mahdy, A. M.; Assem, M. M.; Taha, H. O.; Abdel Halim, W. S.
2014-01-01
Molecular electronic structure calculations, employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methodologies, have been carried out to improve the performance of the synthesised dye YD2-o-C8 which is characterised by 11.9%-12.7% efficiencies. We aimed to narrow the band gap of YD2-o-C8 to extend the light-harvesting region to near-infrared (NIR). This was done by incorporating Cd instead of Zn onto the porphyrin ring and elongating the length of π-conjugation by adding ethynylene link and anthracene unit, so that the performances of the suggested cells could be expected to exceed the 11.9%-12.7% efficiencies with TiO2, ZnO2, and WO3 oxide electrodes. The effects of modifying the central metal and elongating the length of π-conjugation on cell performance are confirmed in terms of frontier molecular orbital (FMO) energy gaps, density of states (DOS), molecular electrostatic potentials (MEPs), non-linear optical (NLO) properties, ultraviolet-visible (UV-vis) electronic absorption, and 1H nuclear magnetic resonance chemical shifts. Increasing the length of π-conjugation of the D-π-A dyes leads to increasing the DOS near Fermi levels, more active NLO performance, strong response to the external electric field, delocalisation of the negative charges near the anchoring groups, deep electron injection, suppressing macrocycle aggregation, active dye regeneration, and inhibited dye recombination. The calculated band gap/eV of the present DMP-Zn is correlated with the experimental (E1/2(oxidation)-E1/2(reduction)/V) potentials of the identical YD2-o-C8. A co-sensitiser is suggested for NIR sensitisation (550-950 nm) to increase the power-to-conversion efficiency beyond 14%.
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Han, Chunmiao; Xie, Guohua; Li, Jing; Zhang, Zhensong; Xu, Hui; Deng, Zhaopeng; Zhao, Yi; Yan, Pengfei; Liu, Shiyong
2011-08-01
An efficient host for blue and green electrophosphorescence, 4,6-bis(diphenylphosphoryl)dibenzofuran (o-DBFDPO), with the structure of a short-axis-substituted dibenzofuran was designed and synthesised. It appears that the greater density of the diphenylphosphine oxide (DPPO) moieties in the short-axis substitution configuration effectively restrains the intermolecular interactions, because only very weak π-π stacking interactions could be observed, with a centroid-to-centroid distance of 3.960 Å. The improved thermal stability of o-DBFDPO was corroborated by its very high glass transition temperature (T(g)) of 191 °C, which is the result of the symmetric disubstitution structure. Photophysical investigation showed o-DBFDPO to be superior to the monosubstituted derivative, with a longer lifetime (1.95 ns) and a higher photoluminescent quantum efficiency (61 %). The lower first singlet state excited level (3.63 eV) of o-DBFDPO demonstrates the stronger polarisation effect attributable to the greater number of DPPO moieties. Simultaneously, an extremely high first triplet state excited level (T(1)) of 3.16 eV is observed, demonstrating the tiny influence of short-axis substitution on T(1). The improved carrier injection ability, which contributed to low driving voltages of blue- and green-emitting phosphorescent organic light-emitting diodes (PHOLEDs), was further confirmed by Gaussian calculation. Furthermore, the better thermal and morphological properties of o-DBFDPO and the matched frontier molecular orbital (FMO) levels in the devices significantly reduced efficiency roll-offs. Efficient blue and green electrophosphorescence based on the o-DBFDPO host was demonstrated. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Remembering John M. Olson (1929-2017).
Blankenship, Robert E; Brune, Daniel C; Olson, Jon C
2018-02-19
Here we provide reflections of and a tribute to John M. Olson, a pioneering researcher in photosynthesis. We trace his career, which began at Wesleyan University and the University of Pennsylvania, and continued at Utrech in The Netherlands, Brookhaven National Laboratory, and Odense University in Denmark. He was the world expert on pigment organization in the green photosynthetic bacteria, and discovered and characterized the first chlorophyll-containing protein, which has come to be known as the Fenna-Matthews-Olson (FMO) protein. He also thought and wrote extensively on the origin and early evolution of photosynthesis. We include personal comments from Brian Matthews, Raymond Cox, Paolo Gerola, Beverly Pierson and Jon Olson.
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NASA Technical Reports Server (NTRS)
Haber, Benjamin M.; Green, Joseph J.
2010-01-01
The GOATS Orbitology Component software was developed to specifically address the concerns presented by orbit analysis tools that are often written as stand-alone applications. These applications do not easily interface with standard JPL first-principles analysis tools, and have a steep learning curve due to their complicated nature. This toolset is written as a series of MATLAB functions, allowing seamless integration into existing JPL optical systems engineering modeling and analysis modules. The functions are completely open, and allow for advanced users to delve into and modify the underlying physics being modeled. Additionally, this software module fills an analysis gap, allowing for quick, high-level mission analysis trades without the need for detailed and complicated orbit analysis using commercial stand-alone tools. This software consists of a series of MATLAB functions to provide for geometric orbit-related analysis. This includes propagation of orbits to varying levels of generalization. In the simplest case, geosynchronous orbits can be modeled by specifying a subset of three orbit elements. The next case is a circular orbit, which can be specified by a subset of four orbit elements. The most general case is an arbitrary elliptical orbit specified by all six orbit elements. These orbits are all solved geometrically, under the basic problem of an object in circular (or elliptical) orbit around a rotating spheroid. The orbit functions output time series ground tracks, which serve as the basis for more detailed orbit analysis. This software module also includes functions to track the positions of the Sun, Moon, and arbitrary celestial bodies specified by right ascension and declination. Also included are functions to calculate line-of-sight geometries to ground-based targets, angular rotations and decompositions, and other line-of-site calculations. The toolset allows for the rapid execution of orbit trade studies at the level of detail required for the early stage of mission concept development.
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Semi-empirical quantum evaluation of peptide - MHC class II binding
NASA Astrophysics Data System (ADS)
González, Ronald; Suárez, Carlos F.; Bohórquez, Hugo J.; Patarroyo, Manuel A.; Patarroyo, Manuel E.
2017-01-01
Peptide presentation by the major histocompatibility complex (MHC) is a key process for triggering a specific immune response. Studying peptide-MHC (pMHC) binding from a structural-based approach has potential for reducing the costs of investigation into vaccine development. This study involved using two semi-empirical quantum chemistry methods (PM7 and FMO-DFTB) for computing the binding energies of peptides bonded to HLA-DR1 and HLA-DR2. We found that key stabilising water molecules involved in the peptide binding mechanism were required for finding high correlation with IC50 experimental values. Our proposal is computationally non-intensive, and is a reliable alternative for studying pMHC binding interactions.
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Opening-assisted coherent transport in the semiclassical regime
NASA Astrophysics Data System (ADS)
Zhang, Yang; Celardo, G. Luca; Borgonovi, Fausto; Kaplan, Lev
2017-02-01
We study quantum enhancement of transport in open systems in the presence of disorder and dephasing. Quantum coherence effects may significantly enhance transport in open systems even in the semiclassical regime (where the decoherence rate is greater than the intersite hopping amplitude), as long as the disorder is sufficiently strong. When the strengths of disorder and dephasing are fixed, there is an optimal opening strength at which the coherent transport enhancement is optimized. Analytic results are obtained in two simple paradigmatic tight-binding models of large systems: the linear chain and the fully connected network. The physical behavior is also reflected in the Fenna-Matthews-Olson (FMO) photosynthetic complex, which may be viewed as intermediate between these paradigmatic models.
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Feasibility analysis of cislunar flight using the Shuttle Orbiter
NASA Technical Reports Server (NTRS)
Haynes, Davy A.
1991-01-01
A first order orbital mechanics analysis was conducted to examine the possibility of utilizing the Space Shuttle Orbiter to perform payload delivery missions to lunar orbit. In the analysis, the earth orbit of departure was constrained to be that of Space Station Freedom. Furthermore, no enhancements of the Orbiter's thermal protection system were assumed. Therefore, earth orbit insertion maneuvers were constrained to be all propulsive. Only minimal constraints were placed on the lunar orbits and no consideration was given to possible landing sites for lunar surface payloads. The various phases and maneuvers of the mission are discussed for both a conventional (Apollo type) and an unconventional mission profile. The velocity impulses needed, and the propellant masses required are presented for all of the mission maneuvers. Maximum payload capabilities were determined for both of the mission profiles examined. In addition, other issues relating to the feasibility of such lunar shuttle missions are discussed. The results of the analysis indicate that the Shuttle Orbiter would be a poor vehicle for payload delivery missions to lunar orbit.
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Independent Orbiter Assessment (IOA): Analysis of the orbital maneuvering system
NASA Technical Reports Server (NTRS)
Prust, C. D.; Paul, D. J.; Burkemper, V. J.
1987-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The independent analysis results for the Orbital Maneuvering System (OMS) hardware are documented. The OMS provides the thrust to perform orbit insertion, orbit circularization, orbit transfer, rendezvous, and deorbit. The OMS is housed in two independent pods located one on each side of the tail and consists of the following subsystems: Helium Pressurization; Propellant Storage and Distribution; Orbital Maneuvering Engine; and Electrical Power Distribution and Control. The IOA analysis process utilized available OMS hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluted and analyzed for possible failure modes and effects. Criticality was asigned based upon the severity of the effect for each failure mode.
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Characterization of moclobemide N-oxidation in human liver microsomes.
Hoskins, J; Shenfield, G; Murray, M; Gross, A
2001-07-01
1. Moclobemide underdergoes morpholine ring N-oxidation to form a major metabolite in plasma Rol2-5637. 2. The kinetics of moclobemide N-oxidation in human liver microsomes (HLM) (n = 6) have been investigated and the mixed-function oxidase enzymes catalysing this reaction have been identified using inhibition, enzyme correlation, altered pH and heat pretreatment experiments. 3. N-oxidation followed single enzyme Michealis-Menten kinetics (0.02-4.0 mm). Km app and Vmax ranged from 0.48 to 1.35 mM (mean +/- SD) 0.77 +/- 0.34 mM) and 0.22 to 2.15 nmol mg(-1) min(-1) (1.39 +/- 0.80 nmol mg(-1) respectively. 4. The N-oxidation of moclobemide strongly correlated with benzydamine N-oxidation a probe reaction for flavin-containing monoxygenase (FMO) activity (0.1 mM moclobemide, rs = 0.81, p < 0.005; 4 mM moclobemide, rs = 0.94, p = 0.0001). Correlations were observed between moclobemide N-oxidation and specific cytochromre P450 (CYP) activities at both moclobemide concentrations (0.1 mM moclobemide, CYP2C19 0.66, p < 0.05; 4 mM moclobemide, CYP2E1 rs = 0.56, p < 0.05). 5. The general P450 inhibitor, N-benzylimidazole, did not affect the rate of Rol2-5637 formation (0% inhibition versus control) (at 1.3 mM moclobemide. Furthermore, the rate of Ro12-5637 formation in HLM was unaffected by inhibitors Or substrates of specific P450s (< 10% inhibition versus control). 6. Heat pretreatment of HLM in the absence of NADPH (inactivating FMOs) resulted in 97% inhibition of Ro12-5637 formation. N-oxidation activity was greatest when incubated at pH 8.5. These results ilre consistent with the reaction being FMO medialtetd . 7. In conclusion, moclobemide N-oxidation activity has been observed in HLM in vitro and the reaction is predominantly catalysed by FMOs with a potentially small contribution from cytochrome P450 isoforms.
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Trenteseaux, Charlotte; Gaston, Anh-Thu; Aguesse, Audrey; Poupeau, Guillaume; de Coppet, Pierre; Andriantsitohaina, Ramaroson; Laschet, Jamila; Amarger, Valérie; Krempf, Michel; Nobecourt-Dupuy, Estelle; Ouguerram, Khadija
2017-11-01
Experimental studies suggest that maternal hypercholesterolemia may be relevant for the early onset of cardiovascular disease in offspring. We investigated the effect of perinatal hypercholesterolemia on the atherosclerosis development in the offspring of apolipoprotein E-deficient mice and the underlying mechanism. Atherosclerosis and related parameters were studied in adult male or female apolipoprotein E-deficient mice offspring from either normocholesterolemic or hypercholesterolemic mothers and normocholesterolemic fathers. Female born to hypercholesterolemic mothers had more aortic root lesions than female born to normocholesterolemic mothers. Lesions in whole aorta did not differ between groups. Higher trimethylamine-N-oxide levels and Fmo3 hepatic gene expression were higher in female born to hypercholesterolemic mothers offspring compared with female born to normocholesterolemic mothers and male. Trimethylamine-N-oxide levels were correlated with the size of atherosclerotic root lesions. Levels of hepatic cholesterol and gallbladder bile acid were greater in male born to hypercholesterolemic mothers compared with male born to normocholesterolemic mothers. At 18 weeks of age, female born to hypercholesterolemic mothers showed lower hepatic Scarb1 and Cyp7a1 but higher Nr1h4 gene expression compared with female born to normocholesterolemic mothers. Male born to hypercholesterolemic mothers showed an increase in Scarb1 and Ldlr gene expression compared with male born to normocholesterolemic mothers. At 25 weeks of age, female born to hypercholesterolemic mothers had lower Cyp7a1 gene expression compared with female born to normocholesterolemic mothers. DNA methylation of Fmo3, Scarb1 , and Ldlr promoter regions was slightly modified and may explain the mRNA expression modulation. Our findings suggest that maternal hypercholesterolemia may exacerbate the development of atherosclerosis in female offspring by affecting metabolism of trimethylamine-N-oxide and bile acids. These data could be explained by epigenetic alterations. © 2017 American Heart Association, Inc.
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Fu, Zidong Donna; Klaassen, Curtis D
2014-01-01
Calorie restriction (CR) is one of the most effective anti-aging interventions in mammals. A modern theory suggests that aging results from a decline in detoxification capabilities and thus accumulation of damaged macromolecules. The present study aimed to determine how short-term CR alters mRNA profiles of genes that encode metabolism and detoxification machinery in the liver. Male C57BL/6 mice were fed CR (0, 15, 30, or 40%) diets for one month, followed by mRNA quantification of 98 xenobiotic processing genes (XPGs) in the liver, including 7 uptake transporters, 39 phase-I enzymes, 37 phase-II enzymes, 10 efflux transporters, and 5 transcription factors. In general, 15% CR did not alter mRNAs of most XPGs, whereas 30 and 40% CR altered over half of the XPGs (32 increased and 29 decreased). CR up-regulated some phase-I enzymes (fold increase), such as Cyp4a14 (12), Por (2.3), Nqo1 (1.4), Fmo2 (5.4), and Fmo3 (346), and numerous number of phase-II enzymes, such as Sult1a1 (1.2), Sult1d1 (2.0), Sult1e1 (33), Sult3a1 (2.2), Gsta4 (1.3), Gstm2 (1.3), Gstm3 (1.7), and Mgst3 (2.2). CR feminized the mRNA profiles of 32 XPGs in livers of male mice. For instance, CR decreased the male-predominantly expressed Oatp1a1 (97%) and increased the female-predominantly expressed Oatp1a4 (11). In conclusion, short-term CR alters the mRNA levels of over half of the 98 XPGs quantified in livers of male mice, and over half of these alterations appear to be due to feminization of the liver. Copyright © 2013 Elsevier Inc. All rights reserved.
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2014-10-27
Ephemeris model in the orbit analysis software Satellite Took Kit ( STK ). As the first step, a study was conducted to find the visibility coverage using...northern L1 and L3 halo orbits. Figure 55. Average visibility by latitude at different ephemeris epochs for an L1 orbiter from STK analysis . Figure...56. Average visibility by latitude at different ephemeris epochs for an L3 orbiter from STK analysis . Figure 57. Average percent visibility of the
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Orbit Determination Error Analysis Results for the Triana Sun-Earth L2 Libration Point Mission
NASA Technical Reports Server (NTRS)
Marr, G.
2003-01-01
Using the NASA Goddard Space Flight Center's Orbit Determination Error Analysis System (ODEAS), orbit determination error analysis results are presented for all phases of the Triana Sun-Earth L1 libration point mission and for the science data collection phase of a future Sun-Earth L2 libration point mission. The Triana spacecraft was nominally to be released by the Space Shuttle in a low Earth orbit, and this analysis focuses on that scenario. From the release orbit a transfer trajectory insertion (TTI) maneuver performed using a solid stage would increase the velocity be approximately 3.1 km/sec sending Triana on a direct trajectory to its mission orbit. The Triana mission orbit is a Sun-Earth L1 Lissajous orbit with a Sun-Earth-vehicle (SEV) angle between 4.0 and 15.0 degrees, which would be achieved after a Lissajous orbit insertion (LOI) maneuver at approximately launch plus 6 months. Because Triana was to be launched by the Space Shuttle, TTI could potentially occur over a 16 orbit range from low Earth orbit. This analysis was performed assuming TTI was performed from a low Earth orbit with an inclination of 28.5 degrees and assuming support from a combination of three Deep Space Network (DSN) stations, Goldstone, Canberra, and Madrid and four commercial Universal Space Network (USN) stations, Alaska, Hawaii, Perth, and Santiago. These ground stations would provide coherent two-way range and range rate tracking data usable for orbit determination. Larger range and range rate errors were assumed for the USN stations. Nominally, DSN support would end at TTI+144 hours assuming there were no USN problems. Post-TTI coverage for a range of TTI longitudes for a given nominal trajectory case were analyzed. The orbit determination error analysis after the first correction maneuver would be generally applicable to any libration point mission utilizing a direct trajectory.
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NASA Astrophysics Data System (ADS)
Pal, Chiranjit; Chaudhuri, Tandrima; Chattopdhyay, Subrata; Banerjee, Manas
2017-04-01
This study sort out chemical physics of non-covalent interaction between Copper phthalocyanine (CuPC) with Methanato borondifluoride derivatives (MBDF) in chloroform and ethanol. Formation of isosbestic points indicated stable ground state equilibrium between CuPC and MBDF, association ability were more pronounced in less polar chloroform. Interesting overall parallel orientation of MBDF over CuPC in gas phase geometries indicated that fluorine centre of MBDF lying just above the Cu-centre of CuPC. Thus strong interaction between Cu(II)- and F- centre could not be overruled and was also established by NBO calculation. TDDFT along with FMO features and heat of reaction values clearly designated the existence of π-π interaction and effect of solvent polarity on that interaction.
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Hierarchy of forward-backward stochastic Schrödinger equation
NASA Astrophysics Data System (ADS)
Ke, Yaling; Zhao, Yi
2016-07-01
Driven by the impetus to simulate quantum dynamics in photosynthetic complexes or even larger molecular aggregates, we have established a hierarchy of forward-backward stochastic Schrödinger equation in the light of stochastic unravelling of the symmetric part of the influence functional in the path-integral formalism of reduced density operator. The method is numerically exact and is suited for Debye-Drude spectral density, Ohmic spectral density with an algebraic or exponential cutoff, as well as discrete vibrational modes. The power of this method is verified by performing the calculations of time-dependent population differences in the valuable spin-boson model from zero to high temperatures. By simulating excitation energy transfer dynamics of the realistic full FMO trimer, some important features are revealed.
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Flavin-containing monooxygenases in plants: looking beyond detox.
Schlaich, Nikolaus L
2007-09-01
Flavin-containing monooxygenases (FMOs) are known in bacteria, yeast and mammals where they catalyze the transfer of one atom of molecular O(2) to low molecular weight substrates. The predominant physiological function of animal FMOs appears to be detoxification of a vast spectrum of xenobiotics but until recently very little was known about the function of FMOs in plants. In the last two to three years, genetic and biochemical characterization has shown that plant FMOs can catalyze specific steps in the biosynthesis of auxin or in the metabolism of glucosinolates, and, furthermore, have a role in pathogen defence. Thus, plant FMOs hint that further FMO functions might be identified also in non-plant organisms and could stimulate novel research in this area.
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Wu, Jianlan; Tang, Zhoufei; Gong, Zhihao; Cao, Jianshu; Mukamel, Shaul
2015-04-02
The energy absorbed in a light-harvesting protein complex is often transferred collectively through aggregated chromophore clusters. For population evolution of chromophores, the time-integrated effective rate matrix allows us to construct quantum kinetic clusters quantitatively and determine the reduced cluster-cluster transfer rates systematically, thus defining a minimal model of energy-transfer kinetics. For Fenna-Matthews-Olson (FMO) and light-havrvesting complex II (LCHII) monomers, quantum Markovian kinetics of clusters can accurately reproduce the overall energy-transfer process in the long-time scale. The dominant energy-transfer pathways are identified in the picture of aggregated clusters. The chromophores distributed extensively in various clusters can assist a fast and long-range energy transfer.
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Optimal state transfer of a single dissipative two-level system
NASA Astrophysics Data System (ADS)
Jirari, Hamza; Wu, Ning
2016-04-01
Optimal state transfer of a single two-level system (TLS) coupled to an Ohmic boson bath via off-diagonal TLS-bath coupling is studied by using optimal control theory. In the weak system-bath coupling regime where the time-dependent Bloch-Redfield formalism is applicable, we obtain the Bloch equation to probe the evolution of the dissipative TLS in the presence of a time-dependent external control field. By using the automatic differentiation technique to compute the gradient for the cost functional, we calculate the optimal transfer integral profile that can achieve an ideal transfer within a dimer system in the Fenna-Matthews-Olson (FMO) model. The robustness of the control profile against temperature variation is also analyzed.
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NASA Technical Reports Server (NTRS)
Osgood, Cathy; Williams, Kevin; Gentry, Philip; Brownfield, Dana; Hallstrom, John; Stuit, Tim
2012-01-01
Orbit Software Suite is used to support a variety of NASA/DM (Dependable Multiprocessor) mission planning and analysis activities on the IPS (Intrusion Prevention System) platform. The suite of Orbit software tools (Orbit Design and Orbit Dynamics) resides on IPS/Linux workstations, and is used to perform mission design and analysis tasks corresponding to trajectory/ launch window, rendezvous, and proximity operations flight segments. A list of tools in Orbit Software Suite represents tool versions established during/after the Equipment Rehost-3 Project.
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NASA Technical Reports Server (NTRS)
1974-01-01
A summary of the constraints and requirements on the Earth Observatory Satellite (EOS-A) orbit and launch vehicle analysis is presented. The propulsion system (hydrazine) and the launch vehicle (Delta 2910) selected for EOS-A are examined. The rationale for the selection of the recommended orbital altitude of 418 nautical miles is explained. The original analysis was based on the EOS-A mission with the Thematic Mapper and the High Resolution Pointable Imager. The impact of the revised mission model is analyzed to show how the new mission model affects the previously defined propulsion system, launch vehicle, and orbit. A table is provided to show all aspects of the EOS multiple mission concepts. The subjects considered include the following: (1) mission orbit analysis, (2) spacecraft parametric performance analysis, (3) launch system performance analysis, and (4) orbits/launch vehicle selection.
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Orbiter subsystem hardware/software interaction analysis. Volume 8: Forward reaction control system
NASA Technical Reports Server (NTRS)
Becker, D. D.
1980-01-01
The results of the orbiter hardware/software interaction analysis for the AFT reaction control system are presented. The interaction between hardware failure modes and software are examined in order to identify associated issues and risks. All orbiter subsystems and interfacing program elements which interact with the orbiter computer flight software are analyzed. The failure modes identified in the subsystem/element failure mode and effects analysis are discussed.
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Demonstrating High-Accuracy Orbital Access Using Open-Source Tools
NASA Technical Reports Server (NTRS)
Gilbertson, Christian; Welch, Bryan
2017-01-01
Orbit propagation is fundamental to almost every space-based analysis. Currently, many system analysts use commercial software to predict the future positions of orbiting satellites. This is one of many capabilities that can replicated, with great accuracy, without using expensive, proprietary software. NASAs SCaN (Space Communication and Navigation) Center for Engineering, Networks, Integration, and Communications (SCENIC) project plans to provide its analysis capabilities using a combination of internal and open-source software, allowing for a much greater measure of customization and flexibility, while reducing recurring software license costs. MATLAB and the open-source Orbit Determination Toolbox created by Goddard Space Flight Center (GSFC) were utilized to develop tools with the capability to propagate orbits, perform line-of-sight (LOS) availability analyses, and visualize the results. The developed programs are modular and can be applied for mission planning and viability analysis in a variety of Solar System applications. The tools can perform 2 and N-body orbit propagation, find inter-satellite and satellite to ground station LOS access (accounting for intermediate oblate spheroid body blocking, geometric restrictions of the antenna field-of-view (FOV), and relativistic corrections), and create animations of planetary movement, satellite orbits, and LOS accesses. The code is the basis for SCENICs broad analysis capabilities including dynamic link analysis, dilution-of-precision navigation analysis, and orbital availability calculations.
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Analysis of Orbital Lifetime Prediction Parameters in Preparation for Post-Mission Disposal
NASA Astrophysics Data System (ADS)
Choi, Ha-Yeon; Kim, Hae-Dong; Seong, Jae-Dong
2015-12-01
Atmospheric drag force is an important source of perturbation of Low Earth Orbit (LEO) orbit satellites, and solar activity is a major factor for changes in atmospheric density. In particular, the orbital lifetime of a satellite varies with changes in solar activity, so care must be taken in predicting the remaining orbital lifetime during preparation for post-mission disposal. In this paper, the System Tool Kit (STK®) Long-term Orbit Propagator is used to analyze the changes in orbital lifetime predictions with respect to solar activity. In addition, the STK® Lifetime tool is used to analyze the change in orbital lifetime with respect to solar flux data generation, which is needed for the orbital lifetime calculation, and its control on the drag coefficient control. Analysis showed that the application of the most recent solar flux file within the Lifetime tool gives a predicted trend that is closest to the actual orbit. We also examine the effect of the drag coefficient, by performing a comparative analysis between varying and constant coefficients in terms of solar activity intensities.
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Independent Orbiter Assessment (IOA): Assessment of the Orbiter Experiment (OEX) subsystem
NASA Technical Reports Server (NTRS)
Compton, J. M.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed an analysis of the Orbiter Experiments (OEX) hardware, generating draft failure modes and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The IOA results were then compared to the NASA FMEA/CIL baseline with proposed Post 51-L updates included. A resolution of each discrepancy from the comparison is provided through additional analysis as required. The results of that comparison for the Orbiter OEX hardware are documented. The IOA product for the OEX analysis consisted of 82 failure mode worksheets that resulted in two potential critical items being identified.
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Brown, Christina D; Neidig, Michael L; Neibergall, Matthew B; Lipscomb, John D; Solomon, Edward I
2007-06-13
Isopenicillin N synthase (IPNS) is a unique mononuclear nonheme Fe enzyme that catalyzes the four-electron oxidative double ring closure of its substrate ACV. A combination of spectroscopic techniques including EPR, absorbance, circular dichroism (CD), magnetic CD, and variable-temperature, variable-field MCD (VTVH-MCD) were used to evaluate the geometric and electronic structure of the [FeNO]7 complex of IPNS coordinated with the ACV thiolate ligand. Density Function Theory (DFT) calculations correlated to the spectroscopic data were used to generate an experimentally calibrated bonding description of the Fe-IPNS-ACV-NO complex. New spectroscopic features introduced by the binding of the ACV thiolate at 13 100 and 19 800 cm-1 are assigned as the NO pi*(ip) --> Fe dx2-y2 and S pi--> Fe dx2-y2 charge transfer (CT) transitions, respectively. Configuration interaction mixes S CT character into the NO pi*(ip) --> Fe dx2-y2 CT transition, which is observed experimentally from the VTVH-MCD data from this transition. Calculations on the hypothetical {FeO2}8 complex of Fe-IPNS-ACV reveal that the configuration interaction present in the [FeNO]7 complex results in an unoccupied frontier molecular orbital (FMO) with correct orientation and distal O character for H-atom abstraction from the ACV substrate. The energetics of NO/O2 binding to Fe-IPNS-ACV were evaluated and demonstrate that charge donation from the ACV thiolate ligand renders the formation of the FeIII-superoxide complex energetically favorable, driving the reaction at the Fe center. This single center reaction allows IPNS to avoid the O2 bridged binding generally invoked in other nonheme Fe enzymes that leads to oxygen insertion (i.e., oxygenase function) and determines the oxidase activity of IPNS.
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Inertial Upper Stage (IUS) software analysis
NASA Technical Reports Server (NTRS)
Grayson, W. L.; Nickel, C. E.; Rose, P. L.; Singh, R. P.
1979-01-01
The Inertial Upper Stage (IUS) System, an extension of the Space Transportation System (STS) operating regime to include higher orbits, orbital plane changes, geosynchronous orbits, and interplanetary trajectories is presented. The IUS software design, the IUS software interfaces with other systems, and the cost effectiveness in software verification are described. Tasks of the IUS discussed include: (1) design analysis; (2) validation requirements analysis; (3) interface analysis; and (4) requirements analysis.
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NASA Technical Reports Server (NTRS)
Marr, Greg C.
2003-01-01
The Triana spacecraft was designed to be launched by the Space Shuttle. The nominal Triana mission orbit will be a Sun-Earth L1 libration point orbit. Using the NASA Goddard Space Flight Center's Orbit Determination Error Analysis System (ODEAS), orbit determination (OD) error analysis results are presented for all phases of the Triana mission from the first correction maneuver through approximately launch plus 6 months. Results are also presented for the science data collection phase of the Fourier Kelvin Stellar Interferometer Sun-Earth L2 libration point mission concept with momentum unloading thrust perturbations during the tracking arc. The Triana analysis includes extensive analysis of an initial short arc orbit determination solution and results using both Deep Space Network (DSN) and commercial Universal Space Network (USN) statistics. These results could be utilized in support of future Sun-Earth libration point missions.
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NASA Astrophysics Data System (ADS)
Romero, P.; Pablos, B.; Barderas, G.
2017-07-01
Areostationary satellites are considered a high interest group of satellites to satisfy the telecommunications needs of the foreseen missions to Mars. An areostationary satellite, in an areoequatorial circular orbit with a period of 1 Martian sidereal day, would orbit Mars remaining at a fixed location over the Martian surface, analogous to a geostationary satellite around the Earth. This work addresses an analysis of the perturbed orbital motion of an areostationary satellite as well as a preliminary analysis of the aerostationary orbit estimation accuracy based on Earth tracking observations. First, the models for the perturbations due to the Mars gravitational field, the gravitational attraction of the Sun and the Martian moons, Phobos and Deimos, and solar radiation pressure are described. Then, the observability from Earth including possible occultations by Mars of an areostationary satellite in a perturbed areosynchronous motion is analyzed. The results show that continuous Earth-based tracking is achievable using observations from the three NASA Deep Space Network Complexes in Madrid, Goldstone and Canberra in an occultation-free scenario. Finally, an analysis of the orbit determination accuracy is addressed considering several scenarios including discontinuous tracking schedules for different epochs and different areoestationary satellites. Simulations also allow to quantify the aerostationary orbit estimation accuracy for various tracking series durations and observed orbit arc-lengths.
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Orbit decay analysis of STS upper stage boosters
NASA Technical Reports Server (NTRS)
Graf, O. F., Jr.; Mueller, A. C.
1979-01-01
An orbit decay analysis of the space transportation system upper stage boosters is presented. An overview of the computer trajectory programs, DSTROB, algorithm is presented. Atmospheric drag and perturbation models are described. The development of launch windows, such that the transfer orbit will decay within two years, is discussed. A study of the lifetimes of geosynchronous transfer orbits is presented.
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A Method for Calculating the Mean Orbits of Meteor Streams
NASA Astrophysics Data System (ADS)
Voloshchuk, Yu. I.; Kashcheev, B. L.
An examination of the published catalogs of orbits of meteor streams and of a large number of works devoted to the selection of streams, their analysis and interpretation, showed that elements of stream orbits are calculated, as a rule, as arithmetical (sometimes, weighed) sample means. On the basis of these means, a search for parent bodies, a study of the evolution of swarms generating these streams, an analysis of one-dimensional and multidimensional distributions of these elements, etc., are performed. We show that systematic errors in the estimates of elements of the mean orbits are present in each of the catalogs. These errors are caused by the formal averaging of orbital elements over the sample, while ignoring the fact that they represent not only correlated, but dependent quantities, with nonlinear, in most cases, interrelations between them. Numerous examples are given of such inaccuracies, in particular, the cases where the "mean orbit of the stream" recorded by ground-based techniques does not cross the Earth's orbit. We suggest the computation algorithm, in which the averaging over the sample is carried out at the initial stage of the calculation of the mean orbit, and only for the variables required for subsequent calculations. After this, the known astrometric formulas are used to sequentially calculate all other parameters of the stream, considered now as a standard orbit. Variance analysis is used to estimate the errors in orbital elements of the streams, in the case that their orbits are obtained by averaging the orbital elements of meteoroids forming the stream, without taking into account their interdependence. The results obtained in this analysis indicate the behavior of systematic errors in the elements of orbits of meteor streams. As an example, the effect of the incorrect computation method on the distribution of elements of the stream orbits close to the orbits of asteroids of the Apollo, Aten, and Amor groups (AAA asteroids) is examined.
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NASA Technical Reports Server (NTRS)
Gordon, Steven C.
1993-01-01
Spacecraft in orbit near libration point L1 in the Sun-Earth system are excellent platforms for research concerning solar effects on the terrestrial environment. One spacecraft mission launched in 1978 used an L1 orbit for nearly 4 years, and future L1 orbital missions are also being planned. Orbit determination and station-keeping are, however, required for these orbits. In particular, orbit determination error analysis may be used to compute the state uncertainty after a predetermined tracking period; the predicted state uncertainty levels then will impact the control costs computed in station-keeping simulations. Error sources, such as solar radiation pressure and planetary mass uncertainties, are also incorporated. For future missions, there may be some flexibility in the type and size of the spacecraft's nominal trajectory, but different orbits may produce varying error analysis and station-keeping results. The nominal path, for instance, can be (nearly) periodic or distinctly quasi-periodic. A periodic 'halo' orbit may be constructed to be significantly larger than a quasi-periodic 'Lissajous' path; both may meet mission requirements, but perhaps the required control costs for these orbits are probably different. Also for this spacecraft tracking and control simulation problem, experimental design methods can be used to determine the most significant uncertainties. That is, these methods can determine the error sources in the tracking and control problem that most impact the control cost (output); it also produces an equation that gives the approximate functional relationship between the error inputs and the output.
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NASA Technical Reports Server (NTRS)
Mullins, N. E.
1972-01-01
The GEODYN Orbit Determination and Geodetic Parameter Estimation System consists of a set of computer programs designed to determine and analyze definitive satellite orbits and their associated geodetic and measurement parameters. This manual describes the Support Programs used by the GEODYN System. The mathematics and programming descriptions are detailed. The operational procedures of each program are presented. GEODYN ancillary analysis programs may be grouped into three different categories: (1) orbit comparison - DELTA (2) data analysis using reference orbits - GEORGE, and (3) pass geometry computations - GROUNDTRACK. All of the above three programs use one or more tapes written by the GEODYN program in either a data reduction or orbit generator run.
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Macé, Aurélien; Tuke, Marcus A; Deelen, Patrick; Kristiansson, Kati; Mattsson, Hannele; Nõukas, Margit; Sapkota, Yadav; Schick, Ursula; Porcu, Eleonora; Rüeger, Sina; McDaid, Aaron F; Porteous, David; Winkler, Thomas W; Salvi, Erika; Shrine, Nick; Liu, Xueping; Ang, Wei Q; Zhang, Weihua; Feitosa, Mary F; Venturini, Cristina; van der Most, Peter J; Rosengren, Anders; Wood, Andrew R; Beaumont, Robin N; Jones, Samuel E; Ruth, Katherine S; Yaghootkar, Hanieh; Tyrrell, Jessica; Havulinna, Aki S; Boers, Harmen; Mägi, Reedik; Kriebel, Jennifer; Müller-Nurasyid, Martina; Perola, Markus; Nieminen, Markku; Lokki, Marja-Liisa; Kähönen, Mika; Viikari, Jorma S; Geller, Frank; Lahti, Jari; Palotie, Aarno; Koponen, Päivikki; Lundqvist, Annamari; Rissanen, Harri; Bottinger, Erwin P; Afaq, Saima; Wojczynski, Mary K; Lenzini, Petra; Nolte, Ilja M; Sparsø, Thomas; Schupf, Nicole; Christensen, Kaare; Perls, Thomas T; Newman, Anne B; Werge, Thomas; Snieder, Harold; Spector, Timothy D; Chambers, John C; Koskinen, Seppo; Melbye, Mads; Raitakari, Olli T; Lehtimäki, Terho; Tobin, Martin D; Wain, Louise V; Sinisalo, Juha; Peters, Annette; Meitinger, Thomas; Martin, Nicholas G; Wray, Naomi R; Montgomery, Grant W; Medland, Sarah E; Swertz, Morris A; Vartiainen, Erkki; Borodulin, Katja; Männistö, Satu; Murray, Anna; Bochud, Murielle; Jacquemont, Sébastien; Rivadeneira, Fernando; Hansen, Thomas F; Oldehinkel, Albertine J; Mangino, Massimo; Province, Michael A; Deloukas, Panos; Kooner, Jaspal S; Freathy, Rachel M; Pennell, Craig; Feenstra, Bjarke; Strachan, David P; Lettre, Guillaume; Hirschhorn, Joel; Cusi, Daniele; Heid, Iris M; Hayward, Caroline; Männik, Katrin; Beckmann, Jacques S; Loos, Ruth J F; Nyholt, Dale R; Metspalu, Andres; Eriksson, Johan G; Weedon, Michael N; Salomaa, Veikko; Franke, Lude; Reymond, Alexandre; Frayling, Timothy M; Kutalik, Zoltán
2017-09-29
There are few examples of robust associations between rare copy number variants (CNVs) and complex continuous human traits. Here we present a large-scale CNV association meta-analysis on anthropometric traits in up to 191,161 adult samples from 26 cohorts. The study reveals five CNV associations at 1q21.1, 3q29, 7q11.23, 11p14.2, and 18q21.32 and confirms two known loci at 16p11.2 and 22q11.21, implicating at least one anthropometric trait. The discovered CNVs are recurrent and rare (0.01-0.2%), with large effects on height (>2.4 cm), weight (>5 kg), and body mass index (BMI) (>3.5 kg/m 2 ). Burden analysis shows a 0.41 cm decrease in height, a 0.003 increase in waist-to-hip ratio and increase in BMI by 0.14 kg/m 2 for each Mb of total deletion burden (P = 2.5 × 10 -10 , 6.0 × 10 -5 , and 2.9 × 10 -3 ). Our study provides evidence that the same genes (e.g., MC4R, FIBIN, and FMO5) harbor both common and rare variants affecting body size and that anthropometric traits share genetic loci with developmental and psychiatric disorders.Individual SNPs have small effects on anthropometric traits, yet the impact of CNVs has remained largely unknown. Here, Kutalik and co-workers perform a large-scale genome-wide meta-analysis of structural variation and find rare CNVs associated with height, weight and BMI with large effect sizes.
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Independent Orbiter Assessment (IOA): Analysis of the reaction control system, volume 1
NASA Technical Reports Server (NTRS)
Burkemper, V. J.; Haufler, W. A.; Odonnell, R. A.; Paul, D. J.
1987-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results for the Reaction Control System (RCS). The purpose of the RCS is to provide thrust in and about the X, Y, Z axes for External Tank (ET) separation; orbit insertion maneuvers; orbit translation maneuvers; on-orbit attitude control; rendezvous; proximity operations (payload deploy and capture); deorbit maneuvers; and abort attitude control. The RCS is situated in three independent modules, one forward in the orbiter nose and one in each OMS/RCS pod. Each RCS module consists of the following subsystems: Helium Pressurization Subsystem; Propellant Storage and Distribution Subsystem; Thruster Subsystem; and Electrical Power Distribution and Control Subsystem. Of the failure modes analyzed, 307 could potentially result in a loss of life and/or loss of vehicle.
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Determining characteristics of artificial near-Earth objects using observability analysis
NASA Astrophysics Data System (ADS)
Friedman, Alex M.; Frueh, Carolin
2018-03-01
Observability analysis is a method for determining whether a chosen state of a system can be determined from the output or measurements. Knowledge of state information availability resulting from observability analysis leads to improved sensor tasking for observation of orbital debris and better control of active spacecraft. This research performs numerical observability analysis of artificial near-Earth objects. Analysis of linearization methods and state transition matrices is performed to determine the viability of applying linear observability methods to the nonlinear orbit problem. Furthermore, pre-whitening is implemented to reformulate classical observability analysis. In addition, the state in observability analysis is typically composed of position and velocity; however, including object characteristics beyond position and velocity can be crucial for precise orbit propagation. For example, solar radiation pressure has a significant impact on the orbit of high area-to-mass ratio objects in geosynchronous orbit. Therefore, determining the time required for solar radiation pressure parameters to become observable is important for understanding debris objects. In order to compare observability analysis results with and without measurement noise and an extended state, quantitative measures of observability are investigated and implemented.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Fu, Zidong Donna; Klaassen, Curtis D., E-mail: cklaasse@kumc.edu
2014-01-01
Calorie restriction (CR) is one of the most effective anti-aging interventions in mammals. A modern theory suggests that aging results from a decline in detoxification capabilities and thus accumulation of damaged macromolecules. The present study aimed to determine how short-term CR alters mRNA profiles of genes that encode metabolism and detoxification machinery in the liver. Male C57BL/6 mice were fed CR (0, 15, 30, or 40%) diets for one month, followed by mRNA quantification of 98 xenobiotic processing genes (XPGs) in the liver, including 7 uptake transporters, 39 phase-I enzymes, 37 phase-II enzymes, 10 efflux transporters, and 5 transcription factors.more » In general, 15% CR did not alter mRNAs of most XPGs, whereas 30 and 40% CR altered over half of the XPGs (32 increased and 29 decreased). CR up-regulated some phase-I enzymes (fold increase), such as Cyp4a14 (12), Por (2.3), Nqo1 (1.4), Fmo2 (5.4), and Fmo3 (346), and numerous number of phase-II enzymes, such as Sult1a1 (1.2), Sult1d1 (2.0), Sult1e1 (33), Sult3a1 (2.2), Gsta4 (1.3), Gstm2 (1.3), Gstm3 (1.7), and Mgst3 (2.2). CR feminized the mRNA profiles of 32 XPGs in livers of male mice. For instance, CR decreased the male-predominantly expressed Oatp1a1 (97%) and increased the female-predominantly expressed Oatp1a4 (11). In conclusion, short-term CR alters the mRNA levels of over half of the 98 XPGs quantified in livers of male mice, and over half of these alterations appear to be due to feminization of the liver. - Highlights: • Utilized a graded CR model in male mice • The mRNA profiles of xenobiotic processing genes (XPGs) in liver were investigated. • CR up-regulates many phase-II enzymes. • CR tends to feminize the mRNA profiles of XPGs.« less
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Kuda, Ondrej; Brezinova, Marie; Silhavy, Jan; Landa, Vladimir; Zidek, Vaclav; Dodia, Chandra; Kreuchwig, Franziska; Vrbacky, Marek; Balas, Laurence; Durand, Thierry; Hübner, Norbert; Fisher, Aron B; Kopecky, Jan; Pravenec, Michal
2018-06-01
Fatty acid esters of hydroxy fatty acids (FAHFAs) are lipid mediators with promising antidiabetic and anti-inflammatory properties that are formed in white adipose tissue (WAT) via de novo lipogenesis, but their biosynthetic enzymes are unknown. Using a combination of lipidomics in WAT, quantitative trait locus mapping, and correlation analyses in rat BXH/HXB recombinant inbred strains, as well as response to oxidative stress in murine models, we elucidated the potential pathway of biosynthesis of several FAHFAs. Comprehensive analysis of WAT samples identified ∼160 regioisomers, documenting the complexity of this lipid class. The linkage analysis highlighted several members of the nuclear factor, erythroid 2 like 2 ( Nrf2 )-mediated antioxidant defense system ( Prdx6, Mgst1, Mgst3 ), lipid-handling proteins ( Cd36, Scd6, Acnat1, Acnat2, Baat ), and the family of flavin containing monooxygenases ( Fmo ) as the positional candidate genes. Transgenic expression of Nrf2 and deletion of Prdx6 genes resulted in reduction of palmitic acid ester of 9-hydroxystearic acid (9-PAHSA) and 11-PAHSA levels, while oxidative stress induced by an inhibitor of glutathione synthesis increased PAHSA levels nonspecifically. Our results indicate that the synthesis of FAHFAs via carbohydrate-responsive element-binding protein-driven de novo lipogenesis depends on the adaptive antioxidant system and suggest that FAHFAs may link activity of this system with insulin sensitivity in peripheral tissues. © 2018 by the American Diabetes Association.
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NASA Astrophysics Data System (ADS)
Kotseva, V. I.
Survey, analysis and comparison of 15 types of intermediate orbits used in the satellite movement theories for the purposes both of the geodesy and geodynamics have been made. The paper is a continuation of the investigations directed to practical realization both of analytical and semi-analytical methods for satellite orbit determination. It is indicated that the intermediate orbit proposed and elaborated by Aksenov, Grebenikov and Demin has got some good qualities and priorities over all the rest intermediate orbits.
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Evaluation of 15th-Order Harmonics in the Geopotential from Analysis of Resonant Orbits.
1981-01-01
ORBITS, by D.G./ King -Hele Doreen M.C./Walker i* Procurement Executive, Ministry of Defence Farnborough, Hants 8j 6 11 045 UDC 521.6 521.4 517.564.4 RO Y A...FROM ANALYSIS OF RESONANT ORBITS by D. G. King -Hele Doreen M. C. Walker SUMMARY -s Satellite orbits contracting under the influence of air drag...seemed sure to be fruitless and was not attempted. The orbit of 1977-12B is now being determined with PROP at the University of Astor and, when this work
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NASA Astrophysics Data System (ADS)
Song, Young-Joo; Bae, Jonghee; Kim, Young-Rok; Kim, Bang-Yeop
2016-12-01
In this study, the uncertainty requirements for orbit, attitude, and burn performance were estimated and analyzed for the execution of the 1st lunar orbit insertion (LOI) maneuver of the Korea Pathfinder Lunar Orbiter (KPLO) mission. During the early design phase of the system, associate analysis is an essential design factor as the 1st LOI maneuver is the largest burn that utilizes the onboard propulsion system; the success of the lunar capture is directly affected by the performance achieved. For the analysis, the spacecraft is assumed to have already approached the periselene with a hyperbolic arrival trajectory around the moon. In addition, diverse arrival conditions and mission constraints were considered, such as varying periselene approach velocity, altitude, and orbital period of the capture orbit after execution of the 1st LOI maneuver. The current analysis assumed an impulsive LOI maneuver, and two-body equations of motion were adapted to simplify the problem for a preliminary analysis. Monte Carlo simulations were performed for the statistical analysis to analyze diverse uncertainties that might arise at the moment when the maneuver is executed. As a result, three major requirements were analyzed and estimated for the early design phase. First, the minimum requirements were estimated for the burn performance to be captured around the moon. Second, the requirements for orbit, attitude, and maneuver burn performances were simultaneously estimated and analyzed to maintain the 1st elliptical orbit achieved around the moon within the specified orbital period. Finally, the dispersion requirements on the B-plane aiming at target points to meet the target insertion goal were analyzed and can be utilized as reference target guidelines for a mid-course correction (MCC) maneuver during the transfer. More detailed system requirements for the KPLO mission, particularly for the spacecraft bus itself and for the flight dynamics subsystem at the ground control center, are expected to be prepared and established based on the current results, including a contingency trajectory design plan.
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Dynamics of Orbits near 3:1 Resonance in the Earth-Moon System
NASA Technical Reports Server (NTRS)
Dichmann, Donald J.; Lebois, Ryan; Carrico, John P., Jr.
2013-01-01
The Interstellar Boundary Explorer (IBEX) spacecraft is currently in a highly elliptical orbit around Earth with a period near 3:1 resonance with the Moon. Its orbit is oriented so that apogee does not approach the Moon. Simulations show this orbit to be remarkably stable over the next twenty years. This article examines the dynamics of such orbits in the Circular Restricted 3-Body Problem (CR3BP). We look at three types of periodic orbits, each exhibiting a type of symmetry of the CR3BP. For each of the orbit types, we assess the local stability using Floquet analysis. Although not all of the periodic solutions are stable in the mathematical sense, any divergence is so slow as to produce practical stability over several decades. We use Poincare maps with twenty-year propagations to assess the nonlinear stability of the orbits, where the perturbation magnitudes are related to the orbit uncertainty for the IBEX mission. Finally we show that these orbits belong to a family of orbits connected in a bifurcation diagram that exhibits exchange of stability. The analysis of these families of period orbits provides a valuable starting point for a mission orbit trade study.
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Ren, Jiliang; Yuan, Ying; Wu, Yingwei; Tao, Xiaofeng
2018-05-02
The overlap of morphological feature and mean ADC value restricted clinical application of MRI in the differential diagnosis of orbital lymphoma and idiopathic orbital inflammatory pseudotumor (IOIP). In this paper, we aimed to retrospectively evaluate the combined diagnostic value of conventional magnetic resonance imaging (MRI) and whole-tumor histogram analysis of apparent diffusion coefficient (ADC) maps in the differentiation of the two lesions. In total, 18 patients with orbital lymphoma and 22 patients with IOIP were included, who underwent both conventional MRI and diffusion weighted imaging before treatment. Conventional MRI features and histogram parameters derived from ADC maps, including mean ADC (ADC mean ), median ADC (ADC median ), skewness, kurtosis, 10th, 25th, 75th and 90th percentiles of ADC (ADC 10 , ADC 25 , ADC 75 , ADC 90 ) were evaluated and compared between orbital lymphoma and IOIP. Multivariate logistic regression analysis was used to identify the most valuable variables for discriminating. Differential model was built upon the selected variables and receiver operating characteristic (ROC) analysis was also performed to determine the differential ability of the model. Multivariate logistic regression showed ADC 10 (P = 0.023) and involvement of orbit preseptal space (P = 0.029) were the most promising indexes in the discrimination of orbital lymphoma and IOIP. The logistic model defined by ADC 10 and involvement of orbit preseptal space was built, which achieved an AUC of 0.939, with sensitivity of 77.30% and specificity of 94.40%. Conventional MRI feature of involvement of orbit preseptal space and ADC histogram parameter of ADC 10 are valuable in differential diagnosis of orbital lymphoma and IOIP.
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Comparison of orbital volume obtained by tomography and rapid prototyping.
Roça, Guilherme Berto; Foggiatto, José Aguiomar; Ono, Maria Cecilia Closs; Ono, Sergio Eiji; da Silva Freitas, Renato
2013-11-01
This study aims to compare orbital volume obtained by helical tomography and rapid prototyping. The study sample was composed of 6 helical tomography scans. Eleven healthy orbits were identified to have their volumes measured. The volumetric analysis with the helical tomography utilized the same protocol developed by the Plastic Surgery Unit of the Federal University of Paraná. From the CT images, 11 prototypes were created, and their respective volumes were analyzed in 2 ways: using software by SolidWorks and by direct analysis, when the prototype was filled with saline solution. For statistical analysis, the results of the volumes of the 11 orbits were considered independent. The average orbital volume measurements obtained by the method of Ono et al was 20.51 cm, the average obtained by the SolidWorks program was 20.64 cm, and the average measured using the prototype method was 21.81 cm. The 3 methods demonstrated a strong correlation between the measurements. The right and left orbits of each patient had similar volumes. The tomographic method for the analysis of orbital volume using the Ono protocol yielded consistent values, and by combining this method with rapid prototyping, both reliability validations of results were enhanced.
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An Overview of NASA's Oribital Debris Environment Model
NASA Technical Reports Server (NTRS)
Matney, Mark
2010-01-01
Using updated measurement data, analysis tools, and modeling techniques; the NASA Orbital Debris Program Office has created a new Orbital Debris Environment Model. This model extends the coverage of orbital debris flux throughout the Earth orbit environment, and includes information on the mass density of the debris as well as the uncertainties in the model environment. This paper will give an overview of this model and its implications for spacecraft risk analysis.
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NASA Technical Reports Server (NTRS)
Prust, Chet D.; Haufler, W. A.; Marino, A. J.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed an analysis of the Orbital Maneuvering System (OMS) hardware and Electrical Power Distribution and Control (EPD and C), generating draft failure modes and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The IOA results were then compared to the proposed Post 51-L NASA FMEA/CIL baseline. This report documents the results of that comparison for the Orbiter OMS hardware. The IOA analysis defined the OMS as being comprised of the following subsystems: helium pressurization, propellant storage and distribution, Orbital Maneuvering Engine, and EPD and C. The IOA product for the OMS analysis consisted of 284 hardware and 667 EPD and C failure mode worksheets that resulted in 160 hardware and 216 EPD and C potential critical items (PCIs) being identified. A comparison was made of the IOA product to the NASA FMEA/CIL baseline which consisted of 101 hardware and 142 EPD and C CIL items.
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An advanced analysis method of initial orbit determination with too short arc data
NASA Astrophysics Data System (ADS)
Li, Binzhe; Fang, Li
2018-02-01
This paper studies the initial orbit determination (IOD) based on space-based angle measurement. Commonly, these space-based observations have short durations. As a result, classical initial orbit determination algorithms give poor results, such as Laplace methods and Gauss methods. In this paper, an advanced analysis method of initial orbit determination is developed for space-based observations. The admissible region and triangulation are introduced in the method. Genetic algorithm is also used for adding some constraints of parameters. Simulation results show that the algorithm can successfully complete the initial orbit determination.
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Low Thrust Cis-Lunar Transfers Using a 40 kW-Class Solar Electric Propulsion Spacecraft
NASA Technical Reports Server (NTRS)
Mcguire, Melissa L.; Burke, Laura M.; Mccarty, Steven L.; Hack, Kurt J.; Whitley, Ryan J.; Davis, Diane C.; Ocampo, Cesar
2017-01-01
This paper captures trajectory analysis of a representative low thrust, high power Solar Electric Propulsion (SEP) vehicle to move a mass around cis-lunar space in the range of 20 to 40 kW power to the Electric Propulsion (EP) system. These cis-lunar transfers depart from a selected Near Rectilinear Halo Orbit (NRHO) and target other cis-lunar orbits. The NRHO cannot be characterized in the classical two-body dynamics more familiar in the human spaceflight community, and the use of low thrust orbit transfers provides unique analysis challenges. Among the target orbit destinations documented in this paper are transfers between a Southern and Northern NRHO, transfers between the NRHO and a Distant Retrograde Orbit (DRO) and a transfer between the NRHO and two different Earth Moon Lagrange Point 2 (EML2) Halo orbits. Because many different NRHOs and EML2 halo orbits exist, simplifying assumptions rely on previous analysis of orbits that meet current abort and communication requirements for human mission planning. Investigation is done into the sensitivities of these low thrust transfers to EP system power. Additionally, the impact of the Thrust to Weight ratio of these low thrust SEP systems and the ability to transit between these unique orbits are investigated.
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NASA Technical Reports Server (NTRS)
Becker, D. D.
1980-01-01
The orbiter subsystems and interfacing program elements which interact with the orbiter computer flight software are analyzed. The failure modes identified in the subsystem/element failure mode and effects analysis are examined. Potential interaction with the software is examined through an evaluation of the software requirements. The analysis is restricted to flight software requirements and excludes utility/checkout software. The results of the hardware/software interaction analysis for the forward reaction control system are presented.
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Laser power conversion system analysis, volume 1
NASA Technical Reports Server (NTRS)
Jones, W. S.; Morgan, L. L.; Forsyth, J. B.; Skratt, J. P.
1979-01-01
The orbit-to-orbit laser energy conversion system analysis established a mission model of satellites with various orbital parameters and average electrical power requirements ranging from 1 to 300 kW. The system analysis evaluated various conversion techniques, power system deployment parameters, power system electrical supplies and other critical supplies and other critical subsystems relative to various combinations of the mission model. The analysis show that the laser power system would not be competitive with current satellite power systems from weight, cost and development risk standpoints.
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Independent Orbiter Assessment (IOA): Analysis of the auxiliary power unit
NASA Technical Reports Server (NTRS)
Barnes, J. E.
1986-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Auxiliary Power Unit (APU). The APUs are required to provide power to the Orbiter hydraulics systems during ascent and entry flight phases for aerosurface actuation, main engine gimballing, landing gear extension, and other vital functions. For analysis purposes, the APU system was broken down into ten functional subsystems. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode. A preponderance of 1/1 criticality items were related to failures that allowed the hydrazine fuel to escape into the Orbiter aft compartment, creating a severe fire hazard, and failures that caused loss of the gas generator injector cooling system.
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Orbit determination support of the Ocean Topography Experiment (TOPEX)/Poseidon operational orbit
NASA Technical Reports Server (NTRS)
Schanzle, A. F.; Rovnak, J. E.; Bolvin, D. T.; Doll, C. E.
1993-01-01
The Ocean Topography Experiment (TOPEX/Poseidon) mission is designed to determine the topography of the Earth's sea surface over a 3-year period, beginning shortly after launch in July 1992. TOPEX/Poseidon is a joint venture between the United States National Aeronautics and Space Administration (NASA) and the French Centre Nationale d'Etudes Spatiales. The Jet Propulsion Laboratory is NASA's TOPEX/Poseidon project center. The Tracking and Data Relay Satellite System (TDRSS) will nominally be used to support the day-to-day orbit determination aspects of the mission. Due to its extensive experience with TDRSS tracking data, the NASA Goddard Space Flight Center (GSFC) Flight Dynamics Facility (FDF) will receive and process TDRSS observational data. To fulfill the scientific goals of the mission, it is necessary to achieve and maintain a very precise orbit. The most stringent accuracy requirements are associated with planning and evaluating orbit maneuvers, which will place the spacecraft in its mission orbit and maintain the required ground track. To determine if the FDF can meet the TOPEX/Poseidon maneuver accuracy requirements, covariance analysis was undertaken with the Orbit Determination Error Analysis System (ODEAS). The covariance analysis addressed many aspects of TOPEX/Poseidon orbit determination, including arc length, force models, and other processing options. The most recent analysis has focused on determining the size of the geopotential field necessary to meet the maneuver support requirements. Analysis was undertaken with the full 50 x 50 Goddard Earth Model (GEM) T3 field as well as smaller representations of this model.
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Monte Carlo Analysis as a Trajectory Design Driver for the TESS Mission
NASA Technical Reports Server (NTRS)
Nickel, Craig; Lebois, Ryan; Lutz, Stephen; Dichmann, Donald; Parker, Joel
2016-01-01
The Transiting Exoplanet Survey Satellite (TESS) will be injected into a highly eccentric Earth orbit and fly 3.5 phasing loops followed by a lunar flyby to enter a mission orbit with lunar 2:1 resonance. Through the phasing loops and mission orbit, the trajectory is significantly affected by lunar and solar gravity. We have developed a trajectory design to achieve the mission orbit and meet mission constraints, including eclipse avoidance and a 30-year geostationary orbit avoidance requirement. A parallelized Monte Carlo simulation was performed to validate the trajectory after injecting common perturbations, including launch dispersions, orbit determination errors, and maneuver execution errors. The Monte Carlo analysis helped identify mission risks and is used in the trajectory selection process.
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NASA Astrophysics Data System (ADS)
Bohmann, Jonathan A.; Weinhold, Frank; Farrar, Thomas C.
1997-07-01
Nuclear magnetic shielding tensors computed by the gauge including atomic orbital (GIAO) method in the Hartree-Fock self-consistent-field (HF-SCF) framework are partitioned into magnetic contributions from chemical bonds and lone pairs by means of natural chemical shielding (NCS) analysis, an extension of natural bond orbital (NBO) analysis. NCS analysis complements the description provided by alternative localized orbital methods by directly calculating chemical shieldings due to delocalized features in the electronic structure, such as bond conjugation and hyperconjugation. Examples of NCS tensor decomposition are reported for CH4, CO, and H2CO, for which a graphical mnemonic due to Cornwell is used to illustrate the effect of hyperconjugative delocalization on the carbon shielding.
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Lunar Reconnaissance Orbiter Orbit Determination Accuracy Analysis
NASA Technical Reports Server (NTRS)
Slojkowski, Steven E.
2014-01-01
Results from operational OD produced by the NASA Goddard Flight Dynamics Facility for the LRO nominal and extended mission are presented. During the LRO nominal mission, when LRO flew in a low circular orbit, orbit determination requirements were met nearly 100% of the time. When the extended mission began, LRO returned to a more elliptical frozen orbit where gravity and other modeling errors caused numerous violations of mission accuracy requirements. Prediction accuracy is particularly challenged during periods when LRO is in full-Sun. A series of improvements to LRO orbit determination are presented, including implementation of new lunar gravity models, improved spacecraft solar radiation pressure modeling using a dynamic multi-plate area model, a shorter orbit determination arc length, and a constrained plane method for estimation. The analysis presented in this paper shows that updated lunar gravity models improved accuracy in the frozen orbit, and a multiplate dynamic area model improves prediction accuracy during full-Sun orbit periods. Implementation of a 36-hour tracking data arc and plane constraints during edge-on orbit geometry also provide benefits. A comparison of the operational solutions to precision orbit determination solutions shows agreement on a 100- to 250-meter level in definitive accuracy.
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Single-stage-to-orbit versus two-stage-two-orbit: A cost perspective
NASA Astrophysics Data System (ADS)
Hamaker, Joseph W.
1996-03-01
This paper considers the possible life-cycle costs of single-stage-to-orbit (SSTO) and two-stage-to-orbit (TSTO) reusable launch vehicles (RLV's). The analysis parametrically addresses the issue such that the preferred economic choice comes down to the relative complexity of the TSTO compared to the SSTO. The analysis defines the boundary complexity conditions at which the two configurations have equal life-cycle costs, and finally, makes a case for the economic preference of SSTO over TSTO.
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NASA Technical Reports Server (NTRS)
Schmeckpeper, K. R.
1987-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Electrical Power Distribution and Control (EPD and C) hardware. The EPD and C hardware performs the functions of distributing, sensing, and controlling 28 volt DC power and of inverting, distributing, sensing, and controlling 117 volt 400 Hz AC power to all Orbiter subsystems from the three fuel cells in the Electrical Power Generation (EPG) subsystem. Volume 2 continues the presentation of IOA analysis worksheets and contains the potential critical items list.
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Proceedings of the 20th International Symposium on Space Flight Dynamics
NASA Technical Reports Server (NTRS)
Woodard, Mark (Editor); Stengle, Tom (Editor)
2007-01-01
Topics include: Measuring Image Navigation and Registration Performance at the 3-Sigma Level Using Platinum Quality Landmarks; Flight Dynamics Performances of the MetOp A Satellite during the First Months of Operations; Visual Navigation - SARE Mission; Determining a Method of Enabling and Disabling the Integral Torque in the SDO Science and Inertial Mode Controllers; Guaranteeing Pointing Performance of the SDO Sun-Pointing Controllers in Light of Nonlinear Effects; SDO Delta H Mode Design and Analysis; Observing Mode Attitude Controller for the Lunar Reconnaissance Orbiter; Broken-Plane Maneuver Applications for Earth to Mars Trajectories; ExoMars Mission Analysis and Design - Launch, Cruise and Arrival Analyses; Mars Reconnaissance Orbiter Aerobraking Daily Operations and Collision Avoidance; Mars Reconnaissance Orbiter Interplanetary Cruise Navigation; Motion Parameters Determination of the SC and Phobos in the Project Phobos-Grunt; GRAS NRT Precise Orbit Determination: Operational Experience; Orbit Determination of LEO Satellites for a Single Pass through a Radar: Comparison of Methods; Orbit Determination System for Low Earth Orbit Satellites; Precise Orbit Determination for ALOS; Anti-Collision Function Design and Performances of the CNES Formation Flying Experiment on the PRISMA Mission; CNES Approaching Guidance Experiment within FFIORD; Maneuver Recovery Analysis for the Magnetospheric Multiscale Mission; SIMBOL-X: A Formation Flying Mission on HEO for Exploring the Universe; Spaceborne Autonomous and Ground Based Relative Orbit Control for the TerraSAR-X/TanDEM-X Formation; First In-Orbit Experience of TerraSAR-X Flight Dynamics Operations; Automated Target Planning for FUSE Using the SOVA Algorithm; Space Technology 5 Post-Launch Ground Attitude Estimation Experience; Standardizing Navigation Data: A Status Update; and A Study into the Method of Precise Orbit Determination of a HEO Orbiter by GPS and Accelerometer.
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NASA Technical Reports Server (NTRS)
Yee, C. P.; Kelbel, D. A.; Lee, T.; Dunham, J. B.; Mistretta, G. D.
1990-01-01
The influence of ionospheric refraction on orbit determination was studied through the use of the Orbit Determination Error Analysis System (ODEAS). The results of a study of the orbital state estimate errors due to the ionospheric refraction corrections, particularly for measurements involving spacecraft-to-spacecraft tracking links, are presented. In current operational practice at the Goddard Space Flight Center (GSFC) Flight Dynamics Facility (FDF), the ionospheric refraction effects on the tracking measurements are modeled in the Goddard Trajectory Determination System (GTDS) using the Bent ionospheric model. While GTDS has the capability of incorporating the ionospheric refraction effects for measurements involving ground-to-spacecraft tracking links, such as those generated by the Ground Spaceflight Tracking and Data Network (GSTDN), it does not have the capability to incorporate the refraction effects for spacecraft-to-spacecraft tracking links for measurements generated by the Tracking and Data Relay Satellite System (TDRSS). The lack of this particular capability in GTDS raised some concern about the achievable accuracy of the estimated orbit for certain classes of spacecraft missions that require high-precision orbits. Using an enhanced research version of GTDS, some efforts have already been made to assess the importance of the spacecraft-to-spacecraft ionospheric refraction corrections in an orbit determination process. While these studies were performed using simulated data or real tracking data in definitive orbit determination modes, the study results presented here were obtained by means of covariance analysis simulating the weighted least-squares method used in orbit determination.
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NASA Astrophysics Data System (ADS)
Avila, Edward R.
The Electric Insertion Transfer Experiment (ELITE) is an Air Force Advanced Technology Transition Demonstration which is being executed as a cooperative Research and Development Agreement between the Phillips Lab and TRW. The objective is to build, test, and fly a solar-electric orbit transfer and orbit maneuvering vehicle, as a precursor to an operational electric orbit transfer vehicle (EOTV). This paper surveys some of the analysis tools used to do parametric studies and discusses the study results. The primary analysis tool was the Electric Vehicle Analyzer (EVA) developed by the Phillips Lab and modified by The Aerospace Corporation. It uses a simple orbit averaging approach to model low-thrust transfer performance, and runs in a PC environment. The assumptions used in deriving the EVA math model are presented. This tool and others surveyed were used to size the solar array power required for the spacecraft, and develop a baseline mission profile that meets the requirements of the ELITE mission.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Rajpathak, Bhooshan, E-mail: bhooshan@ee.iitb.ac.in; Pillai, Harish K., E-mail: hp@ee.iitb.ac.in; Bandyopadhyay, Santanu, E-mail: santanu@me.iitb.ac.in
2015-10-15
In this paper, we analytically examine the unstable periodic orbits and chaotic orbits of the 1-D linear piecewise-smooth discontinuous map. We explore the existence of unstable orbits and the effect of variation in parameters on the coexistence of unstable orbits. Further, we show that this structuring is different from the well known period adding cascade structure associated with the stable periodic orbits of the same map. Further, we analytically prove the existence of chaotic orbit for this map.
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Jason-2 systematic error analysis in the GPS derived orbits
NASA Astrophysics Data System (ADS)
Melachroinos, S.; Lemoine, F. G.; Zelensky, N. P.; Rowlands, D. D.; Luthcke, S. B.; Chinn, D. S.
2011-12-01
Several results related to global or regional sea level changes still too often rely on the assumption that orbit errors coming from station coordinates adoption can be neglected in the total error budget (Ceri et al. 2010). In particular Instantaneous crust-fixed coordinates are obtained by adding to the linear ITRF model the geophysical high-frequency variations. In principle, geocenter motion should also be included in this computation, in order to reference these coordinates to the center of mass of the whole Earth. This correction is currently not applied when computing GDR orbits. Cerri et al. (2010) performed an analysis of systematic errors common to all coordinates along the North/South direction, as this type of bias, also known as Z-shift, has a clear impact on MSL estimates due to the unequal distribution of continental surface in the northern and southern hemispheres. The goal of this paper is to specifically study the main source of errors which comes from the current imprecision in the Z-axis realization of the frame. We focus here on the time variability of this Z-shift, which we can decompose in a drift and a periodic component due to the presumably omitted geocenter motion. A series of Jason-2 GPS-only orbits have been computed at NASA GSFC, using both IGS05 and IGS08. These orbits have been shown to agree radially at less than 1 cm RMS vs our SLR/DORIS std0905 and std1007 reduced-dynamic orbits and in comparison with orbits produced by other analysis centers (Melachroinos et al. 2011). Our GPS-only JASON-2 orbit accuracy is assessed using a number of tests including analysis of independent SLR and altimeter crossover residuals, orbit overlap differences, and direct comparison to orbits generated at GSFC using SLR and DORIS tracking, and to orbits generated externally at other centers. Tests based on SLR-crossover residuals provide the best performance indicator for independent validation of the NASA/GSFC GPS-only reduced dynamic orbits. Reduced dynamic versus dynamic orbit differences are used to characterize the remaining force model error and TRF instability. At first, we quantify the effect of a North/South displacement of the tracking reference points for each of the three techniques. We then compare these results to the study of Morel and Willis (2005) and Ceri et al. (2010). We extend the analysis to the most recent Jason-2 cycles. We evaluate the GPS vs SLR & DORIS orbits produced using the GEODYN.
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Independent Orbiter Assessment (IOA): Assessment of the orbital maneuvering subsystem, volume 2
NASA Technical Reports Server (NTRS)
Haufler, W. A.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed an analysis of the Orbital Maneuvering System (OMS) hardware and electrical power distribution and control (EPD and C), generating draft failure modes and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The IOA results were then compared to the proposed Post 51-L NASA FMEA/CIL baseline. This report documents the results of that comparison for the Orbiter OMS hardware and EPD and C systems. Volume 2 continues the presentation of IOA worksheets and contains the critical items list and the NASA FMEA to IOA worksheet cross reference and recommendations.
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NASA Technical Reports Server (NTRS)
Williams, Jessica L.; Bhat, Ramachandra S.; You, Tung-Han
2012-01-01
The Soil Moisture Active Passive (SMAP) mission will perform soil moisture content and freeze/thaw state observations from a low-Earth orbit. The observatory is scheduled to launch in October 2014 and will perform observations from a near-polar, frozen, and sun-synchronous Science Orbit for a 3-year data collection mission. At launch, the observatory is delivered to an Injection Orbit that is biased below the Science Orbit; the spacecraft will maneuver to the Science Orbit during the mission Commissioning Phase. The delta V needed to maneuver from the Injection Orbit to the Science Orbit is computed statistically via a Monte Carlo simulation; the 99th percentile delta V (delta V99) is carried as a line item in the mission delta V budget. This paper details the simulation and analysis performed to compute this figure and the delta V99 computed per current mission parameters.
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Economic analysis requirements in support of orbital debris regulatory policy
NASA Astrophysics Data System (ADS)
Greenberg, Joel S.
1996-10-01
As the number of Earth orbiting objects increases so does the potential for generating orbital debris with the consequent increase in the likelihood of impacting and damaging operating satellites. Various debris remediation approaches are being considered that encompass both in-orbit and return-to-Earth schema and have varying degrees of operations, cost, international competitiveness, and safety implications. Because of the diversity of issues, concerns and long-term impacts, there is a clear need for the setting of government policies that will lead to an orderly abatement of the potential orbital debris hazards. These policies may require the establishment of a supportive regulatory regime. The Department of Transportation is likely to have regulatory responsibilities relating to orbital debris stemming from its charge to protect the public health and safety, safety of property, and national security interests and foreign policy interests of the United States. This paper describes DOT's potential regulatory role relating to orbital debris remediation, the myriad of issues concerning the need for establishing government policies relating to orbital debris remediation and their regulatory implications, the proposed technological solutions and their economic and safety implications. Particular emphasis is placed upon addressing cost-effectiveness and economic analyses as they relate to economic impact analysis in support of regulatory impact analysis.
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NASA Technical Reports Server (NTRS)
Nickel, Craig; Parker, Joel; Dichmann, Don; Lebois, Ryan; Lutz, Stephen
2016-01-01
The Transiting Exoplanet Survey Satellite (TESS) will be injected into a highly eccentric Earth orbit and fly 3.5 phasing loops followed by a lunar flyby to enter a mission orbit with lunar 2:1 resonance. Through the phasing loops and mission orbit, the trajectory is significantly affected by lunar and solar gravity. We have developed a trajectory design to achieve the mission orbit and meet mission constraints, including eclipse avoidance and a 30-year geostationary orbit avoidance requirement. A parallelized Monte Carlo simulation was performed to validate the trajectory after injecting common perturbations, including launch dispersions, orbit determination errors, and maneuver execution errors. The Monte Carlo analysis helped identify mission risks and is used in the trajectory selection process.
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NASA Technical Reports Server (NTRS)
1973-01-01
Parametric studies and subsystem comparisons for the orbital radar mapping mission to planet Venus are presented. Launch vehicle requirements and primary orbiter propulsion system requirements are evaluated. The systems parametric analysis indicated that orbit size and orientation interrelated with almost all of the principal spacecraft systems and influenced significantly the definition of orbit insertion propulsion requirements, weight in orbit capability, radar system design, and mapping strategy.
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NASA Technical Reports Server (NTRS)
Cody, E. R.; Deats, C. L.; Derocher, W. L., Jr.; Kyrias, G. M.; Snodgrass, M. R.; Sosnay, R. D.; Spencer, R. A.; Wudell, A. E.
1975-01-01
Orbital maintenance concepts were examined in an effort to determine a cost effective orbital maintenance system compatible with the space transportation system. An on-orbit servicer maintenance system is recommended as the most cost effective system. A pivoting arm on-orbit servicer was selected and a preliminary design was prepared. It is indicated that orbital maintenance does not have any significant impact on the space transportation system.
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ExoSOFT: Exoplanet Simple Orbit Fitting Toolbox
NASA Astrophysics Data System (ADS)
Mede, Kyle; Brandt, Timothy D.
2017-08-01
ExoSOFT provides orbital analysis of exoplanets and binary star systems. It fits any combination of astrometric and radial velocity data, and offers four parameter space exploration techniques, including MCMC. It is packaged with an automated set of post-processing and plotting routines to summarize results, and is suitable for performing orbital analysis during surveys with new radial velocity and direct imaging instruments.
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Objectives for Mars Orbital Missions in the 2020s: Report from a MEPAG Science Analysis Group
NASA Astrophysics Data System (ADS)
Zurek, R. W.; Campbell, B. A.; Diniega, S.; Lock, R. E.
2015-12-01
NASA Headquarters is looking at possible missions to Mars to follow the proposed 2020 Mars rover mission currently in development. One option being considered is a multi-functional orbiter, launched in the early 2020's, whose capabilities could address objectives in the following areas: • Replenishment of the telecommunications and reconnaissance infrastructure presently provided by the aging Mars Odyssey and Mars Reconnaissance Orbiters; • Scientific and technical progress on the NRC Planetary Science Decadal Survey priorities, updated MEPAG Goals, and/or follow-up of new discoveries; • Location and quantification of in situ resources for utilization by future robotic and human surface-based missions; and • Data needed to address Strategic Knowledge Gaps (SKGs), again for possible human missions. The Mars Exploration Program Analysis Group (MEPAG) was asked to prepare an analysis of possible science objectives and remote sensing capabilities that could be implemented by such a multi-purpose Mars orbiter launched in the 2022/24 timeframe. MEPAG conducted this analysis through formation of a Next Orbiter Science Analysis Group (NEX-SAG), which was chartered jointly by the NASA Science and Human Exploration Directorates. The SAG was asked to conduct this study within a range of mission capabilities, including the possible first use of Solar Electric Propulsion (SEP) in the Mars system. SEP could provide additional power enabling new payload components and possible changes in orbit (e.g., orbital inclination change) that permit different mission observational campaigns (e.g., polar and non-polar). Special attention was paid towards identifying synergies between science investigations, reconnaissance, and resource/SKG needs. We will present the findings and conclusions of this NEX-SAG regarding possible objectives for the next NASA Orbiter to Mars.
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Thermal and orbital analysis of Earth monitoring Sun-synchronous space experiments
NASA Technical Reports Server (NTRS)
Killough, Brian D.
1990-01-01
The fundamentals of an Earth monitoring Sun-synchronous orbit are presented. A Sun-synchronous Orbit Analysis Program (SOAP) was developed to calculate orbital parameters for an entire year. The output from this program provides the required input data for the TRASYS thermal radiation computer code, which in turn computes the infrared, solar and Earth albedo heat fluxes incident on a space experiment. Direct incident heat fluxes can be used as input to a generalized thermal analyzer program to size radiators and predict instrument operating temperatures. The SOAP computer code and its application to the thermal analysis methodology presented, should prove useful to the thermal engineer during the design phases of Earth monitoring Sun-synchronous space experiments.
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Conducting On-orbit Gene Expression Analysis on ISS: WetLab-2
NASA Technical Reports Server (NTRS)
Parra, Macarena; Almeida, Eduardo; Boone, Travis; Jung, Jimmy; Lera, Matthew P.; Ricco, Antonio; Souza, Kenneth; Wu, Diana; Richey, C. Scott
2013-01-01
WetLab-2 will enable expanded genomic research on orbit by developing tools that support in situ sample collection, processing, and analysis on ISS. This capability will reduce the time-to-results for investigators and define new pathways for discovery on the ISS National Lab. The primary objective is to develop a research platform on ISS that will facilitate real-time quantitative gene expression analysis of biological samples collected on orbit. WetLab-2 will be capable of processing multiple sample types ranging from microbial cultures to animal tissues dissected on orbit. WetLab-2 will significantly expand the analytical capabilities onboard ISS and enhance science return from ISS.
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Lu, Haigang; Dai, Dadi; Yang, Pin; Li, Lemin
2006-01-21
An approach of atomic orbitals in molecules (AOIM) has been developed to study the atomic properties in molecules, in which the molecular orbitals are expressed in terms of the optimized minimal atomic orbitals. The atomic electronegativities are calculated using Pauling's electronegativity of free atom and are employed to find the electronegativity equilibrium in molecules and to describe the amphoteric properties of the transition metals from the groups 4 to 10. AOIM can also improve the numerical stability and accuracy of the original Mulliken population analysis.
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Burn Delay Analysis of the Lunar Orbit Insertion for Korea Pathfinder Lunar Orbiter
NASA Astrophysics Data System (ADS)
Bae, Jonghee; Song, Young-Joo; Kim, Young-Rok; Kim, Bangyeop
2017-12-01
The first Korea lunar orbiter, Korea Pathfinder Lunar Orbiter (KPLO), has been in development since 2016. After launch, the KPLO will execute several maneuvers to enter into the lunar mission orbit, and will then perform lunar science missions for one year. Among these maneuvers, the lunar orbit insertion (LOI) is the most critical maneuver because the KPLO will experience an extreme velocity change in the presence of the Moon’s gravitational pull. However, the lunar orbiter may have a delayed LOI burn during operation due to hardware limitations and telemetry delays. This delayed burn could occur in different captured lunar orbits; in the worst case, the KPLO could fly away from the Moon. Therefore, in this study, the burn delay for the first LOI maneuver is analyzed to successfully enter the desired lunar orbit. Numerical simulations are performed to evaluate the difference between the desired and delayed lunar orbits due to a burn delay in the LOI maneuver. Based on this analysis, critical factors in the LOI maneuver, the periselene altitude and orbit period, are significantly changed and an additional delta-V in the second LOI maneuver is required as the delay burn interval increases to 10 min from the planned maneuver epoch.
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An analytical procedure for evaluating shuttle abort staging aerodynamic characteristics
NASA Technical Reports Server (NTRS)
Meyer, R.
1973-01-01
An engineering analysis and computer code (AERSEP) for predicting Space Shuttle Orbiter - HO Tank longitudinal aerodynamic characteristics during abort separation has been developed. Computed results are applicable at Mach numbers above 2 for angle-of-attack between plus or minus 10 degrees. No practical restrictions on orbiter-tank relative positioning are indicated for tank-under-orbiter configurations. Input data requirements and computer running times are minimal facilitating program use for parametric studies, test planning, and trajectory analysis. In a majority of cases AERSEP Orbiter-Tank interference predictions are as accurate as state-of-the-art estimates for interference-free or isolated-vehicle configurations. AERSEP isolated-orbiter predictions also show excellent correlation with data.
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NASA Astrophysics Data System (ADS)
Zhang, Zhiyuan; Jiang, Wanrun; Wang, Bo; Wang, Zhigang
2017-06-01
We introduce the orbital-resolved electron density projected integral (EDPI) along the H-bond in the real space to quantitatively investigate the specific contribution from the molecular orbitals (MOs) aspect in (H2O)2. Calculation results show that, the electronic occupied orbital (HOMO-4) of (H2O)2 accounts for about surprisingly 40% of the electron density at the bond critical point. Moreover, the electronic density difference analysis visualizes the electron accumulating effect of the orbital interaction within the H-bond between water molecules, supporting its covalent-like character. Our work expands the understanding of H-bond with specific contributions from certain MOs.
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Static and dynamic stability analysis of the space shuttle vehicle-orbiter
NASA Technical Reports Server (NTRS)
Chyu, W. J.; Cavin, R. K.; Erickson, L. L.
1978-01-01
The longitudinal static and dynamic stability of a Space Shuttle Vehicle-Orbiter (SSV Orbiter) model is analyzed using the FLEXSTAB computer program. Nonlinear effects are accounted for by application of a correction technique in the FLEXSTAB system; the technique incorporates experimental force and pressure data into the linear aerodynamic theory. A flexible Orbiter model is treated in the static stability analysis for the flight conditions of Mach number 0.9 for rectilinear flight (1 g) and for a pull-up maneuver (2.5 g) at an altitude of 15.24 km. Static stability parameters and structural deformations of the Orbiter are calculated at trim conditions for the dynamic stability analysis, and the characteristics of damping in pitch are investigated for a Mach number range of 0.3 to 1.2. The calculated results for both the static and dynamic stabilities are compared with the available experimental data.
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NASA Astrophysics Data System (ADS)
Li, Jiaqiang; Choutko, Vitaly; Xiao, Liyi
2018-03-01
Based on the collection of error data from the Alpha Magnetic Spectrometer (AMS) Digital Signal Processors (DSP), on-orbit Single Event Upsets (SEUs) of the DSP program memory are analyzed. The daily error distribution and time intervals between errors are calculated to evaluate the reliability of the system. The particle density distribution of International Space Station (ISS) orbit is presented and the effects from the South Atlantic Anomaly (SAA) and the geomagnetic poles are analyzed. The impact of solar events on the DSP program memory is carried out combining data analysis and Monte Carlo simulation (MC). From the analysis and simulation results, it is concluded that the area corresponding to the SAA is the main source of errors on the ISS orbit. Solar events can also cause errors on DSP program memory, but the effect depends on the on-orbit particle density.
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West, Aaron C; Duchimaza-Heredia, Juan J; Gordon, Mark S; Ruedenberg, Klaus
2017-11-22
The quasi-atomic analysis of ab initio electronic wave functions in full valence spaces, which was developed in preceding papers, yields oriented quasi-atomic orbitals in terms of which the ab initio molecular wave function and energy can be expressed. These oriented quasi-atomic orbitals are the rigorous ab initio counterparts to the conceptual bond forming atomic hybrid orbitals of qualitative chemical reasoning. In the present work, the quasi-atomic orbitals are identified as bonding orbitals, lone pair orbitals, radical orbitals, vacant orbitals and orbitals with intermediate character. A program determines the bonding characteristics of all quasi-atomic orbitals in a molecule on the basis of their occupations, bond orders, kinetic bond orders, hybridizations and local symmetries. These data are collected in a record and provide the information for a comprehensive understanding of the synergism that generates the bonding structure that holds the molecule together. Applications to a series of molecules exhibit the complete bonding structures that are embedded in their ab initio wave functions. For the strong bonds in a molecule, the quasi-atomic orbitals provide quantitative ab initio amplifications of the Lewis dot symbols. Beyond characterizing strong bonds, the quasi-atomic analysis also yields an understanding of the weak interactions, such as vicinal, hyperconjugative and radical stabilizations, which can make substantial contributions to the molecular bonding structure.
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Mission analysis data for inclined geosynchronous orbits, part 1
NASA Technical Reports Server (NTRS)
Graf, O. F., Jr.; Wang, K. C.
1980-01-01
Data needed for preliminary design of inclined geosynchronous missions are provided. The inertial and Earth fixed coordinate systems are described, as well as orbit parameters and elements. The complete family of geosynchronous orbits is discussed. It is shown that circular inclined geosynchronous orbits comprise only one set in this family. The major orbit perturbation and their separate effects on the geosynchronous orbit are discussed. Detailed information on the orbit perturbation of inclined circular geosynchronous orbits is given, with emphasis on time history data of certain orbital elements. Orbit maintenance delta velocity (V) requirements to counteract the major orbit perturbations are determined in order to provide order of magnitude estimates and to show the effects of orbit inclination on delta V. Some of the considerations in mission design for a multisatellite system, such as a halo orbit constellation, are discussed.
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Mars Science and Telecommunications Orbiter: Report of the Science Analysis Group, March 2006
NASA Technical Reports Server (NTRS)
Farmer, Crofton Barney; Calvin, Wendy M.; Campbell, Bruce; Fox, Jane; Haberle, Bob; Kasting, Jim; Luhmann, Janet; Nagy, Andy; Allen, Mark; Winterhalter, Daniel
2006-01-01
This document reports the findings of the Mars Science and Telecommunications Orbiter (MSTO) Science Advocacy Group (SAG), which was convened by the Mars Exploration Program Analysis Group (MEPAG) and the Mars Exploration Office at JPL to identify and prioritize areas of Mars atmospheric and surface science objectives for Mars that can be accomplished from orbit on a MSTO like mission.
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Refractive Effects in Remote Sensing of the Atmosphere with Infrared Transmission Spectroscopy
1975-06-01
J(0O^-H)D HNm*ji^ fta )(j,ff,ffooooo^HH-i^fyN<Mi\\fv(flmrt^flj;*^^^ ss 2» — < (M O* (T1 0» ff. O’OOO^O’lMM^^NHN^iniOiMHCOhHOOh- O W B ’C ^ O H...8217*O«DN^ *-* rg m ^ tr> fMD ^tr(?,croo’)0:i,H^-<H^’V|M^|M’M^’n^w^ •*• •* *t *t >r ii^ m IT 63 ooooooooooOO(^(7*0’-«mu>«>^4^0t-*(7’f*-^mo^’^ gf f- tr...JOOOUOUOOOU4«NOmiM^ff(DNNHI -« in oooooouuoooagoiv)Loiiiri.irniwKi<«o«iN’«rtOo ooooooooooooo~o-r-rrta.tartoOrt3f^O’»---o»i7’«f-, fta -<*o
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NASA Astrophysics Data System (ADS)
Schulze, Jan; Shibl, Mohamed F.; Al-Marri, Mohammed J.; Kühn, Oliver
2016-05-01
The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson complex. This includes a seven- and an eight-site model with 518 and 592 harmonic vibrational modes, respectively. The coupling between local electronic transitions and vibrations is described within the Huang-Rhys model using parameters that are obtained by discretization of an experimental spectral density. Different pathways of excitation energy flow are analyzed in terms of the reduced one-exciton density matrix, focussing on the role of vibrational and vibronic excitations. Distinct features due to both competing time scales of vibrational and exciton motion and vibronically assisted transfer are observed. The question of the effect of initial state preparation is addressed by comparing the case of an instantaneous Franck-Condon excitation at a single site with that of a laser field excitation.
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Orbit Transfer Vehicle (OTV) engine, phase A study. Volume 2: Study
NASA Technical Reports Server (NTRS)
Mellish, J. A.
1979-01-01
The hydrogen oxygen engine used in the orbiter transfer vehicle is described. The engine design is analyzed and minimum engine performance and man rating requirements are discussed. Reliability and safety analysis test results are presented and payload, risk and cost, and engine installation parameters are defined. Engine tests were performed including performance analysis, structural analysis, thermal analysis, turbomachinery analysis, controls analysis, and cycle analysis.
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Muellner, Mark G; Attene-Ramos, Matias S; Hudson, Matthew E; Wagner, Elizabeth D; Plewa, Michael J
2010-04-01
The disinfection of drinking water is a major achievement in protecting the public health. However, current disinfection methods also generate disinfection by-products (DBPs). Many DBPs are cytotoxic, genotoxic, teratogenic, and carcinogenic and represent an important class of environmentally hazardous chemicals that may carry long-term human health implications. The objective of this research was to integrate in vitro toxicology with focused toxicogenomic analysis of the regulated DBP, bromoacetic acid (BAA) and to evaluate modulation of gene expression involved in DNA damage/repair and toxic responses, with nontransformed human cells. We generated transcriptome profiles for 168 genes with 30 min and 4 hr exposure times that did not induce acute cytotoxicity. Using qRT-PCR gene arrays, the levels of 25 transcripts were modulated to a statistically significant degree in response to a 30 min treatment with BAA (16 transcripts upregulated and nine downregulated). The largest changes were observed for RAD9A and BRCA1. The majority of the altered transcript profiles are genes involved in DNA repair, especially the repair of double strand DNA breaks, and in cell cycle regulation. With 4 hr of treatment the expression of 28 genes was modulated (12 upregulated and 16 downregulated); the largest fold changes were in HMOX1 and FMO1. This work represents the first nontransformed human cell toxicogenomic study with a regulated drinking water disinfection by-product. These data implicate double strand DNA breaks as a feature of BAA exposure. Future toxicogenomic studies of DBPs will further strengthen our limited knowledge in this growing area of drinking water research. Copyright 2009 Wiley-Liss, Inc.
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ESOC activities during the MIR de-orbit
NASA Astrophysics Data System (ADS)
Klinkrad, H.; Flury, W.; Hernández, C.; Landgraf, M.; Jehn, R.; Christ, U.; Sintoni, F.
2002-11-01
On March 23, 2001, MIR was de-orbited in a controlled fashion, following a successful mission of 15 years. The de-orbiting operations were conducted by the TsUP Mission Control Center, who also consulted entities outside Russia, in order to consolidate their knowledge on the MIR orbit and attitude prior to the initiation of the de-orbit sequence. The European Space Agency ESA through their operations centre ESOC was tasked to support the pre-entry analysis of TsUP by own results, and by routing of Russian and European data via a dedicated communications network. Analysis results produced by ESOC, and details on the data exchange will be highlighted in this paper. The MIR de-orbit and its assessed risk potential will also be compared with the re-entries of Skylab and Salyut-7/Kosmos-1686.
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Combined orbits and clocks from the IGS 2nd reprocessing
NASA Astrophysics Data System (ADS)
Griffiths, J.; Ray, J.
2016-12-01
In early 2015, the Analysis Centers (ACs) of the International GNSS Service (IGS) completed their second reanalysis of the full history of globally distributed GPS and GLONASS data collected since 1994. The suite of reprocessed AC solutions includes daily product files containing station positions, Earth rotation parameters, satellite orbits and clocks. This second reprocessing—or repro2—provided the IGS contribution to ITRF2014; it follows the successful first reprocessing, which provided the IGS input for ITRF2008. For this poster, we will discuss the newly combined repro2 GPS orbits and clocks. We also revisit our previous analysis of orbit day-boundary discontinuities with several significant changes and improvements: 1) Orbit discontinuities for the contributing ACs were studied in addition to those for the IGS repro2 combined orbits. (2) Apart from homogeneous reprocessing with updated analysis models, the main difference compared to the IGS Final operational products is that NOAA/NGS inputs were not submitted for the IGS reprocessing, yet they contribute heavily in the operational orbits in recent years. (3) Also, during spring 2016, the ESA modified their orbit model so that it is no longer consistent with the one used for reprocessing. A much longer span of orbits was available now, up to 11.2 years for some individual satellites, which allows a far better resolution of spectral features. 4) The procedure to compute orbit discontinuities has been further refined to account for extrapolation edge effects, improved geopotential fields, and to allow for spectral analysis of a longer time series of jumps. The satellite position time series used are complete enough that linear interpolation is necessary for only sparse gaps. So the key results are based on standard FFT power spectra (stacked over the available constellation and lightly smoothed). However, we have also computed Lomb-Scargle periodgrams to provide higher frequency resolution of some spectral peaks and to permit tests of the effect of excluding eclipse periods.
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Independent Orbiter Assessment (IOA): Assessment of the purge, vent and drain subsystem
NASA Technical Reports Server (NTRS)
Bynum, M. C., III
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed an analysis of the Purge, Vent and Drain (PV and D) hardware, generating draft failure modes and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The IOA results were then compared to the NASA FMEA/CIL baseline with proposed Post 51-L updates included. A resolution of each discrepancy from the comparison is provided through additional analysis as required. This report documents the results of that comparison for the Orbiter PV and D hardware. The PV and D Subsystem controls the environment of unpressurized compartments and window cavities, senses hazardous gases, and purges Orbiter/ET disconnect.
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NASA Astrophysics Data System (ADS)
Ozawa, Taku; Ueda, Hideki
2011-12-01
InSAR time series analysis is an effective tool for detecting spatially and temporally complicated volcanic deformation. To obtain details of such deformation, we developed an advanced InSAR time series analysis using interferograms of multiple-orbit tracks. Considering only right- (or only left-) looking SAR observations, incidence directions for different orbit tracks are mostly included in a common plane. Therefore, slant-range changes in their interferograms can be expressed by two components in the plane. This approach estimates the time series of their components from interferograms of multiple-orbit tracks by the least squares analysis, and higher accuracy is obtained if many interferograms of different orbit tracks are available. Additionally, this analysis can combine interferograms for different incidence angles. In a case study on Miyake-jima, we obtained a deformation time series corresponding to GPS observations from PALSAR interferograms of six orbit tracks. The obtained accuracy was better than that with the SBAS approach, demonstrating its effectiveness. Furthermore, it is expected that higher accuracy would be obtained if SAR observations were carried out more frequently in all orbit tracks. The deformation obtained in the case study indicates uplift along the west coast and subsidence with contraction around the caldera. The speed of the uplift was almost constant, but the subsidence around the caldera decelerated from 2009. A flat deformation source was estimated near sea level under the caldera, implying that deceleration of subsidence was related to interaction between volcanic thermal activity and the aquifer.
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An Engineering Trade Space Analysis for a Space-Based Hyperspectral Chromotomographic Scanner
2009-03-26
The Hyperion’s EO-1 host satellite is in a polar, circular, sun -synchronous or- bit at 98.7 inclination . The orbit follows that of Landsat-7 by one...science orbit around Mars 13 months after launch. The orbit is a near circular (apogee of 320 km, perigee of 255 km), near polar, sun -synchronous orbit ...payload design, operating scheme and orbit to demonstrate this technology in low- earth orbit . This instrument promises the capability of adding a time
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Erdem-Eraslan, Lale; van den Bent, Martin J; Hoogstrate, Youri; Naz-Khan, Hina; Stubbs, Andrew; van der Spek, Peter; Böttcher, René; Gao, Ya; de Wit, Maurice; Taal, Walter; Oosterkamp, Hendrika M; Walenkamp, Annemiek; Beerepoot, Laurens V; Hanse, Monique C J; Buter, Jan; Honkoop, Aafke H; van der Holt, Bronno; Vernhout, René M; Sillevis Smitt, Peter A E; Kros, Johan M; French, Pim J
2016-02-01
The results from the randomized phase II BELOB trial provided evidence for a potential benefit of bevacizumab (beva), a humanized monoclonal antibody against circulating VEGF-A, when added to CCNU chemotherapy in patients with recurrent glioblastoma (GBM). In this study, we performed gene expression profiling (DASL and RNA-seq) of formalin-fixed, paraffin-embedded tumor material from participants of the BELOB trial to identify patients with recurrent GBM who benefitted most from beva+CCNU treatment. We demonstrate that tumors assigned to the IGS-18 or "classical" subtype and treated with beva+CCNU showed a significant benefit in progression-free survival and a trend toward benefit in overall survival, whereas other subtypes did not exhibit such benefit. In particular, expression of FMO4 and OSBPL3 was associated with treatment response. Importantly, the improved outcome in the beva+CCNU treatment arm was not explained by an uneven distribution of prognostically favorable subtypes as all molecular glioma subtypes were evenly distributed along the different study arms. The RNA-seq analysis also highlighted genetic alterations, including mutations, gene fusions, and copy number changes, within this well-defined cohort of tumors that may serve as useful predictive or prognostic biomarkers of patient outcome. Further validation of the identified molecular markers may enable the future stratification of recurrent GBM patients into appropriate treatment regimens. ©2016 American Association for Cancer Research.
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Independent Orbiter Assessment (IOA): Analysis of the nose wheel steering subsystem
NASA Technical Reports Server (NTRS)
Mediavilla, Anthony Scott
1986-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The independent analysis results for the Orbiter Nose Wheel Steering (NWS) hardware are documented. The NWS hardware provides primary directional control for the Orbiter vehicle during landing rollout. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode. The original NWS design was envisioned as a backup system to differential braking for directional control of the Orbiter during landing rollout. No real effort was made to design the NWS system as fail operational. The brakes have much redundancy built into their design but the poor brake/tire performance has forced the NSTS to upgrade NWS to the primary mode of directional control during rollout. As a result, a large percentage of the NWS system components have become Potential Critical Items (PCI).
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Direct Detection and Orbit Analysis of the Exoplanets HR 8799 bcd from Archival 2005 Keck/NIRC2 Data
NASA Technical Reports Server (NTRS)
Currie, Thayne; Fukagawa, Misato; Thalmann, Christian; Matsumura, Soko; Plavchan, Peter
2012-01-01
We present previously unpublished July 2005 H-band coronagraphic data of the young, planet-hosting star HR 8799 from the newly-released Keck/NIRC2 archive. Despite poor observing conditions, we detect three of the planets (HR 8799 bcd), two of them (HR 8799 bc) without advanced image processing. Comparing these data with previously published 1998-2011 astrometry and that from re-reduced October 2010 Keck data constrains the orbits of the planets. Analyzing the planets' astrometry separately, HR 8799 d's orbit is likely inclined at least 25 deg from face-on and the others may be on in inclined orbits. For semimajor axis ratios consistent with a 4:2:1 mean-motion resonance our analysis yields precise values for HR 8799 bcd's orbital parameters and strictly constrains the planets' eccentricities to be less than 0.18-0.3. However, we find no acceptable orbital solutions with this resonance that place the planets in face-on orbits; HR 8799 d shows the largest deviation from such orbits. Moreover, few orbits make HR 8799 d coplanar with b and c, whereas dynamical stability analyses used to constrain the planets' masses typically assume coplanar and/or fare.on orbits. This paper illustrates the significant science gain enabled with the release of the NIRC2 archive.
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Extensive Radiation Shielding Analysis for Different Spacecraft Orbits
NASA Astrophysics Data System (ADS)
Çay, Yiǧit; Kaymaz, Zerefsan
2016-07-01
Radiation environment around Earth poses a great danger for spacecraft and causes immature de-orbiting or loss of the spacecraft in near Earth space environment. In this study, a student project has been designed to build a CubeSat, PolarBeeSail (PBS), with an orbit having inclination of 80°, 4 Re in perigee and 20 Re in apogee to study the polar magnetospheric environment. An extensive radiation dose analyses were carried out for PBS orbit, and integral and differential fluxes were calculated using SPENVIS tools. A shielding analysis was performed and an optimum Aluminum thickness, 3 mm, was obtained. These results for PBS were then compared for other orbits at different altitudes both for polar and equatorial orbits. For this purpose, orbital characteristics of POES-19 and GOES-15 were used. The resulting proton flux analyses, TID analyses, and further shielding studies were conducted; comparisons and recommendations were made for future design of spacecraft that will use these environments.
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Communications satellites in non-geostationary orbits
NASA Technical Reports Server (NTRS)
Price, Kent M.; Doong, Wen; Nguyen, Tuan Q.; Turner, Andrew E.; Weyandt, Charles
1988-01-01
The design of a satellite communications system in an orbit lower than GEO is described. Two sun-synchronous orbits which lie in the equatorial plane have been selected: (1) the apogee at constant time-of-day equatorial orbit, a highly eccentric orbit with five revolutions per day, which allows 77-135 percent more satellite mass to be placed in orbit than for GEO; and (2) the sun-synchronous 12-hour equatorial orbit, a circular orbit with two revolutions per day, which allows 23-29 percent more mass. The results of a life cycle economic analysis illustrate that nongeostationary satellite systems could be competitive with geostationary satellite systems.
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Shuttle payload interface verification equipment study. Volume 1: Executive summary
NASA Technical Reports Server (NTRS)
1976-01-01
A preliminary design analysis of a stand alone payload integration device (IVE) is provided that is capable of verifying payload compatibility in form, fit and function with the shuttle orbiter prior to on-line payload/orbiter operations. The IVE is a high fidelity replica of the orbiter payload accommodations capable of supporting payload functional checkout and mission simulation. A top level payload integration analysis developed detailed functional flow block diagrams of the payload integration process for the broad spectrum of P/L's and identified degree of orbiter data required by the payload user and potential applications of the IVE.
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NASA Technical Reports Server (NTRS)
Hanley, G.
1978-01-01
The development of transportation systems to support the operations required for the orbital assembly of a 5-gigawatt satellite is discussed as well as the construction of a ground receiving antenna (rectenna). Topics covered include heavy lift launch vehicle configurations for Earth-to LEO transport; the use of chemical, nuclear, and electric orbit transfer vehicles for LEO to GEO operations; personnel transport systems; ground operations; end-to-end analysis of the construction, operation, and maintenance of the satellite and rectenna; propellant production and storage; and payload packaging.
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NASA Technical Reports Server (NTRS)
1979-01-01
The objectives, conclusions, and approaches for accomplishing 19 specific design and analysis activities related to the installation of the power extension package (PEP) into the Orbiter cargo bay are described as well as those related to its deployment, extension, and retraction. The proposed cable handling system designed to transmit power from PEP to the Orbiter by way of the shuttle remote manipulator system is described and a preliminary specification for the gimbal assembly, solar array drive is included.
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NASA Technical Reports Server (NTRS)
Minute, Stephen A.
2013-01-01
Mr. Christopher Miller with the Kennedy Space Center (KSC) NASA Safety & Mission Assurance (S&MA) office requested the NASA Engineering and Safety Center's (NESC) technical support on March 15, 2012, to review and make recommendations on the structural analysis being performed for the Orbiter Atlantis static display at the KSC Visitor Center. The principal focus of the assessment was to review the engineering firm's structural analysis for lifting and aligning the orbiter and its static display configuration
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NASA Technical Reports Server (NTRS)
Goossens, S.; Matsumoto, K.; Noda, H.; Araki, H.; Rowlands, D. D.; Lemoine, F. G.
2011-01-01
The SELENE mission, consisting of three separate satellites that use different terrestrial-based tracking systems, presents a unique opportunity to evaluate the contribution of these tracking systems to orbit determination precision. The tracking data consist of four-way Doppler between the main orbiter and one of the two sub-satellites while the former is over the far side, and of same-beam differential VLBI tracking between the two sub-satellites. Laser altimeter data are also used for orbit determination. The contribution to orbit precision of these different data types is investigated through orbit overlap analysis. It is shown that using four-way and VLBI data improves orbit consistency for all satellites involved by reducing peak values in orbit overlap differences that exist when only standard two-way Doppler and range data are used. Including laser altimeter data improves the orbit precision of the SELENE main satellite further, resulting in very smooth total orbit errors at an average level of 18m. The multi-satellite data have also resulted in improved lunar gravity field models, which are assessed through orbit overlap analysis using Lunar Prospector tracking data. Improvements over a pre-SELENE model are shown to be mostly in the along-track and cross-track directions. Orbit overlap differences are at a level between 13 and 21 m with the SELENE models, depending on whether l-day data overlaps or I-day predictions are used.
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Independent Orbiter Assessment (IOA): Analysis of the pyrotechnics subsystem
NASA Technical Reports Server (NTRS)
Robinson, W. W.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Pyrotechnics hardware. The IOA analysis process utilized available pyrotechnics hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode.
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Guidebook for analysis of tether applications
NASA Technical Reports Server (NTRS)
Carroll, J. A.
1985-01-01
This guidebook is intended as a tool to facilitate initial analyses of proposed tether applications in space. Topics disscussed include: orbit and orbit transfer equations; orbital perturbations; aerodynamic drag; thermal balance; micrometeoroids; gravity gradient effects; tether control strategies; momentum transfer; orbit transfer by tethered release/rendezvous; impact hazards for tethers; electrodynamic tether principles; and electrodynamic libration control issues.
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Independent Orbiter Assessment (IOA): Assessment of the nose wheel steering subsystem
NASA Technical Reports Server (NTRS)
Mediavilla, Anthony Scott
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed an analysis of the Nose Wheel Steering (NWS) hardware, generating draft failure modes and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The IOA results were then compared to the proposed NASA post 51-L FMEA/CIL baseline. A resolution of each discrepancy from the comparison is provided through additional analysis as required. This report documents the results of that comparison for the Orbiter NWS hardware.
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Mission analysis data for inclined geosynchronous orbits, part 2. Appendix A: Bibliography
NASA Technical Reports Server (NTRS)
1980-01-01
A bibliography of papers and reports on geosynchronous orbits, as well as background papers concerned with the fundamentals of orbital mechanics is presented. A listing of computer programs developed for this study is included.
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Shuttle/payload communications and data systems interface analysis
NASA Technical Reports Server (NTRS)
Huth, G. K.
1980-01-01
The payload/orbiter functional command signal flow and telemetry signal flow are discussed. Functional descriptions of the various orbiter communication/avionic equipment involved in processing a command to a payload either from the ground through the orbiter by the payload specialist on the orbiter are included. Functional descriptions of the various orbiter communication/avionic equipment involved in processing telemetry data by the orbiter and transmitting the processed data to the ground are presented. The results of the attached payload/orbiter single processing and data handling system evaluation are described. The causes of the majority of attached payload/orbiter interface problems are delineated. A refined set of required flux density values for a detached payload to communicate with the orbiter is presented.
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NASA Technical Reports Server (NTRS)
Petro, Elaine; Hughes, David
2011-01-01
Analysis has been performed for MAVEN mission. Due to the elliptical orbit, large pressure variations in orbit will be experienced, there is a need to understand how internal pressures change and the flux of gas from vents could potentially bias instrument measurements. Goal of this analysis is to predict the effect that atmospheric gases trapped and vented from spacecraft volumes could have on instrument measurements.
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NASA Technical Reports Server (NTRS)
Glenn, G. M.
1977-01-01
A preflight analysis of the ALT separation reference trajectories for the tailcone on, forward, and aft cg orbiter configurations is documented. The ALT separation reference trajectories encompass the time from physical separation of the orbiter from the carrier to orbiter attainment of the maximum ALT interface airspeed. The trajectories include post separation roll maneuvers by both vehicles and are generated using the final preflight data base. The trajectories so generated satisfy all known separation design criteria and violate no known constraints. The requirement for this analysis is given along with the specifications, assumptions, and analytical approach used to generate the separation trajectories. The results of the analytical approach are evaluated, and conclusions and recommendations are summarized.
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IUS/TUG orbital operations and mission support study. Volume 2: Interim upper stage operations
NASA Technical Reports Server (NTRS)
1975-01-01
Background data and study results are presented for the interim upper stage (IUS) operations phase of the IUS/tug orbital operations study. The study was conducted to develop IUS operational concepts and an IUS baseline operations plan, and to provide cost estimates for IUS operations. The approach used was to compile and evaluate baseline concepts, definitions, and system, and to use that data as a basis for the IUS operations phase definition, analysis, and costing analysis. Both expendable and reusable IUS configurations were analyzed and two autonomy levels were specified for each configuration. Topics discussed include on-orbit operations and interfaces with the orbiter, the tracking and data relay satellites and ground station support capability analysis, and flight control center sizing to support the IUS operations.
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AN IMPROVED DISTANCE AND MASS ESTIMATE FOR SGR A* FROM A MULTISTAR ORBIT ANALYSIS
DOE Office of Scientific and Technical Information (OSTI.GOV)
Boehle, A.; Ghez, A. M.; Meyer, L.
2016-10-10
We present new, more precise measurements of the mass and distance of our Galaxy’s central supermassive black hole, Sgr A*. These results stem from a new analysis that more than doubles the time baseline for astrometry of faint stars orbiting Sgr A*, combining 2 decades of speckle imaging and adaptive optics data. Specifically, we improve our analysis of the speckle images by using information about a star’s orbit from the deep adaptive optics data (2005–2013) to inform the search for the star in the speckle years (1995–2005). When this new analysis technique is combined with the first complete re-reduction ofmore » Keck Galactic Center speckle images using speckle holography, we are able to track the short-period star S0-38 ( K -band magnitude = 17, orbital period = 19 yr) through the speckle years. We use the kinematic measurements from speckle holography and adaptive optics to estimate the orbits of S0-38 and S0-2 and thereby improve our constraints of the mass ( M {sub bh}) and distance ( R {sub o} ) of Sgr A*: M {sub bh} = (4.02 ± 0.16 ± 0.04) × 10{sup 6} M {sub ⊙} and 7.86 ± 0.14 ± 0.04 kpc. The uncertainties in M {sub bh} and R {sub o} as determined by the combined orbital fit of S0-2 and S0-38 are improved by a factor of 2 and 2.5, respectively, compared to an orbital fit of S0-2 alone and a factor of ∼2.5 compared to previous results from stellar orbits. This analysis also limits the extended dark mass within 0.01 pc to less than 0.13 × 10{sup 6} M {sub ⊙} at 99.7% confidence, a factor of 3 lower compared to prior work.« less
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Probabilistic Thermal Analysis During Mars Reconnaissance Orbiter Aerobraking
NASA Technical Reports Server (NTRS)
Dec, John A.
2007-01-01
A method for performing a probabilistic thermal analysis during aerobraking has been developed. The analysis is performed on the Mars Reconnaissance Orbiter solar array during aerobraking. The methodology makes use of a response surface model derived from a more complex finite element thermal model of the solar array. The response surface is a quadratic equation which calculates the peak temperature for a given orbit drag pass at a specific location on the solar panel. Five different response surface equations are used, one of which predicts the overall maximum solar panel temperature, and the remaining four predict the temperatures of the solar panel thermal sensors. The variables used to define the response surface can be characterized as either environmental, material property, or modeling variables. Response surface variables are statistically varied in a Monte Carlo simulation. The Monte Carlo simulation produces mean temperatures and 3 sigma bounds as well as the probability of exceeding the designated flight allowable temperature for a given orbit. Response surface temperature predictions are compared with the Mars Reconnaissance Orbiter flight temperature data.
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New osculating orbits for 110 comets and analysis of original orbits for 200 comets
NASA Technical Reports Server (NTRS)
Marsden, B. G.; Sekanina, Z.; Everhart, E.
1978-01-01
Osculating orbits are presented for 110 nearly parabolic comets. Combining these with selected orbit determinations from other sources, a total of 200 orbits are considered where the available observations yield a result of very good (first-class) or good (second-class) quality. For each of these, the original and future orbits (referred to the barycenter of the solar system) are calculated. The Oort effect (a tendency for original reciprocal semimajor axis values to range from zero to +100 millionths per AU) is clearly seen among the first-class orbits but not among the second-class orbits. Modifications in original reciprocal semimajor axis values due to the effects of nongravitational forces are considered.
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A quantitative analysis of the Eutherian orbit: correlations with masticatory apparatus.
Cox, Philip G
2008-02-01
The mammalian orbit, or eye-socket, is a highly plastic region of the skull. It comprises between seven and nine bones, all of which vary widely in their contribution to this region among the different mammalian orders and families. It is hypothesised that the structure of the mammalian orbit is principally influenced by the forces generated by the jaw-closing musculature. In order to quantify the orbit, fourteen linear, angular and area measurements were taken from 84 species of placental mammals using a Microscribe-3D digitiser. The results were then analysed using principal components analysis. The results of the multivariate analysis on untransformed data showed a clear division of the mammalian taxa into temporalis-dominant forms and masseter-dominant forms. This correlation between orbital structure and masticatory musculature was reinforced by results from the size-corrected data, which showed a separation of the taxa into the three specialised feeding types proposed by Turnbull (1970): i.e. 'carnivore-shear', 'ungulate-grinding' and 'rodent-gnawing'. Moreover, within the rodents there was a clear distinction between species in which the masseter is highly developed and those in which the temporalis has more prominence. These results were reinforced by analysis of variance which showed significant differences in the relative orbital areas of certain bones between temporalis-dominant and masseter-dominant taxa. Subsequent cluster analysis suggested that most of the variables could be grouped into three assemblages: those associated with the length of the rostrum; those associated with the width of the skull; and those associated with the relative size of the orbit and the shape of the face. However, the relative area of the palatine bone showed weak correlations with the other variables and did not fit into any group. Overall the relative area of the palatine was most closely correlated with feeding type, and this measure that appeared to be most strongly associated with the arrangement of the masticatory musculature. These results give a strong indication that, although orbital structure is in part determined by the relative size and orientation of the orbits, the forces generated by the muscles of mastication also have a large effect.
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NASA Technical Reports Server (NTRS)
1991-01-01
A preliminary design of a two-stage to orbit vehicle was conducted with the requirements to carry a 10,000 pound payload into a 300 mile low-earth orbit using an airbreathing first stage, and to take off and land unassisted on a 15,000 foot runway. The goal of the design analysis was to produce the most efficient vehicle in size and weight which could accomplish the mission requirements. Initial parametric analysis indicated that the weight of the orbiter and the transonic performance of the system were the two parameters that had the largest impact on the design. The resulting system uses a turbofan ramjet powered first stage to propel a scramjet and rocket powered orbiter to the stage point of Mach 6 to 6.5 at an altitude of 90,000 ft.
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On associations of Apollo asteroids with meteor streams
NASA Technical Reports Server (NTRS)
Porubcan, V.; Stohl, Jan; Vana, R.
1992-01-01
Potential associations of Apollo asteroids with meteor streams are searched on the basis of the orbital parameters comparison. From all Apollo asteroids discovered through 1991 June those are only selected for further analysis whose orbits approach to less than 0.1 AU to the Earth's orbit. Their orbits are compared with precise photographic orbits of individual meteors from the Meteor Data Center in Lund. Results on the associations of asteroids with meteor streams are presented and discussed.
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NASA Technical Reports Server (NTRS)
Soffen, G.
1976-01-01
The paper reviews Viking injection into Mars orbit, the landing, and the Orbiter. The following Viking investigations are discussed: the search for life (photosynthetic analysis, metabolic analysis, and respiration), molecular analysis, inorganic chemistry, water detection, thermal mapping, radio science, and physical and seismic characteristics. Also considered are the imaging system, the lander camera, entry science, and Mars weather.
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NASA Astrophysics Data System (ADS)
Maier, Andrea; Baur, Oliver
2016-03-01
We present results for Precise Orbit Determination (POD) of the Lunar Reconnaissance Orbiter (LRO) based on two-way Doppler range-rates over a time span of ~13 months (January 3, 2011 to February 9, 2012). Different orbital arc lengths and various sets of empirical parameters were tested to seek optimal parametrization. An overlap analysis covering three months of Doppler data shows that the most precise orbits are obtained using an arc length of 2.5 days and estimating arc-wise constant empirical accelerations in along track direction. The overlap analysis over the entire investigated time span of 13 months indicates an orbital precision of 13.79 m, 14.17 m, and 1.28 m in along track, cross track, and radial direction, respectively, with 21.32 m in total position. We compare our orbits to the official science orbits released by the US National Aeronautics and Space Administration (NASA). The differences amount to 9.50 m, 6.98 m, and 1.50 m in along track, cross track, and radial direction, respectively, as well as 12.71 m in total position. Based on the reconstructed LRO orbits, we estimated lunar gravity field coefficients up to spherical harmonic degree and order 60. The results are compared to gravity field solutions derived from data collected by other lunar missions.
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NASA Technical Reports Server (NTRS)
Brown, K. L.; Bertsch, P. J.
1986-01-01
Results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Electrical Power Generation (EPG)/Fuel Cell Powerplant (FCP) hardware. The EPG/FCP hardware is required for performing functions of electrical power generation and product water distribution in the Orbiter. Specifically, the EPG/FCP hardware consists of the following divisions: (1) Power Section Assembly (PSA); (2) Reactant Control Subsystem (RCS); (3) Thermal Control Subsystem (TCS); and (4) Water Removal Subsystem (WRS). The IOA analysis process utilized available EPG/FCP hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode.
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Trajectory Optimization for Spacecraft Collision Avoidance
2013-09-01
Modified Set of Equinoctial Orbit Elements . AAS/AIAA 91-524," in Astrodynamics Specialist Conference, Durango, CO, 1991. [18] D. E. Kirk...these singularities, the COE are not necessarily the best set of states for numerical analysis. 2.3.3 Equinoctial Orbital Elements A third method of...completely defining an orbit is by the use of the Equinoctial Orbital Elements . This element set maintains the
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An Optimized Method to Detect BDS Satellites' Orbit Maneuvering and Anomalies in Real-Time.
Huang, Guanwen; Qin, Zhiwei; Zhang, Qin; Wang, Le; Yan, Xingyuan; Wang, Xiaolei
2018-02-28
The orbital maneuvers of Global Navigation Satellite System (GNSS) Constellations will decrease the performance and accuracy of positioning, navigation, and timing (PNT). Because satellites in the Chinese BeiDou Navigation Satellite System (BDS) are in Geostationary Orbit (GEO) and Inclined Geosynchronous Orbit (IGSO), maneuvers occur more frequently. Also, the precise start moment of the BDS satellites' orbit maneuvering cannot be obtained by common users. This paper presented an improved real-time detecting method for BDS satellites' orbit maneuvering and anomalies with higher timeliness and higher accuracy. The main contributions to this improvement are as follows: (1) instead of the previous two-steps method, a new one-step method with higher accuracy is proposed to determine the start moment and the pseudo random noise code (PRN) of the satellite orbit maneuvering in that time; (2) BDS Medium Earth Orbit (MEO) orbital maneuvers are firstly detected according to the proposed selection strategy for the stations; and (3) the classified non-maneuvering anomalies are detected by a new median robust method using the weak anomaly detection factor and the strong anomaly detection factor. The data from the Multi-GNSS Experiment (MGEX) in 2017 was used for experimental analysis. The experimental results and analysis showed that the start moment of orbital maneuvers and the period of non-maneuver anomalies can be determined more accurately in real-time. When orbital maneuvers and anomalies occur, the proposed method improved the data utilization for 91 and 95 min in 2017.
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An Optimized Method to Detect BDS Satellites’ Orbit Maneuvering and Anomalies in Real-Time
Huang, Guanwen; Qin, Zhiwei; Zhang, Qin; Wang, Le; Yan, Xingyuan; Wang, Xiaolei
2018-01-01
The orbital maneuvers of Global Navigation Satellite System (GNSS) Constellations will decrease the performance and accuracy of positioning, navigation, and timing (PNT). Because satellites in the Chinese BeiDou Navigation Satellite System (BDS) are in Geostationary Orbit (GEO) and Inclined Geosynchronous Orbit (IGSO), maneuvers occur more frequently. Also, the precise start moment of the BDS satellites’ orbit maneuvering cannot be obtained by common users. This paper presented an improved real-time detecting method for BDS satellites’ orbit maneuvering and anomalies with higher timeliness and higher accuracy. The main contributions to this improvement are as follows: (1) instead of the previous two-steps method, a new one-step method with higher accuracy is proposed to determine the start moment and the pseudo random noise code (PRN) of the satellite orbit maneuvering in that time; (2) BDS Medium Earth Orbit (MEO) orbital maneuvers are firstly detected according to the proposed selection strategy for the stations; and (3) the classified non-maneuvering anomalies are detected by a new median robust method using the weak anomaly detection factor and the strong anomaly detection factor. The data from the Multi-GNSS Experiment (MGEX) in 2017 was used for experimental analysis. The experimental results and analysis showed that the start moment of orbital maneuvers and the period of non-maneuver anomalies can be determined more accurately in real-time. When orbital maneuvers and anomalies occur, the proposed method improved the data utilization for 91 and 95 min in 2017. PMID:29495638
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NASA Technical Reports Server (NTRS)
Mason, P. W.; Harris, H. G.; Zalesak, J.; Bernstein, M.
1974-01-01
The NASA Structural Analysis System (NASTRAN) Model 1 finite element idealization, input data, and detailed analytical results are presented. The data presented include: substructuring analysis for normal modes, plots of member data, plots of symmetric free-free modes, plots of antisymmetric free-free modes, analysis of the wing, analysis of the cargo doors, analysis of the payload, and analysis of the orbiter.
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Independent Orbiter Assessment (IOA): Analysis of the communication and tracking subsystem
NASA Technical Reports Server (NTRS)
Gardner, J. R.; Robinson, W. M.; Trahan, W. H.; Daley, E. S.; Long, W. C.
1987-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Communication and Tracking hardware. The IOA analysis process utilized available Communication and Tracking hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode.
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An RF link analysis of MSBLS during ALT
NASA Technical Reports Server (NTRS)
Speir, R. E.
1975-01-01
An analysis of the microwave scanning beam landing system (MSBLS) ground station to orbiter radio frequency (RF) link was made to determine if the expected signal levels will be compatible with orbiter receiver capabilities. Of primary interest was whether or not loss of data will occur due to interference caused by the orbiter 101 nose boom which provides additional air data during the approach and landing test. The results of the analysis indicate that a small amount of data loss may occur due to the proximity of the MSBLS antennas and the nose boom. Tabulated data of antenna radiation patterns are given.
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NASA Technical Reports Server (NTRS)
Long, W. C.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed and analysis of the Communication and Tracking hardware, generating draft failure modes and potential critical items. The IOA results were then compared to the NASA FMEA/CIL baseline. A resolution of each discrepancy from the comparison is provided through additional analysis as required. This report documents the results of that comparison for the Orbiter Communication and Tracking hardware. Volume 2 continues the presentation of IOA worksheets.
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NASA Astrophysics Data System (ADS)
Gräfenstein, Jürgen; Cremer, Dieter
2004-12-01
For the first time, the nuclear magnetic resonance (NMR) spin-spin coupling mechanism is decomposed into one-electron and electron-electron interaction contributions to demonstrate that spin-information transport between different orbitals is not exclusively an electron-exchange phenomenon. This is done using coupled perturbed density-functional theory in conjunction with the recently developed J-OC-PSP [=J-OC-OC-PSP: Decomposition of J into orbital contributions using orbital currents and partial spin polarization)] method. One-orbital contributions comprise Ramsey response and self-exchange effects and the two-orbital contributions describe first-order delocalization and steric exchange. The two-orbital effects can be characterized as external orbital, echo, and spin transport contributions. A relationship of these electronic effects to zeroth-order orbital theory is demonstrated and their sign and magnitude predicted using simple models and graphical representations of first order orbitals. In the case of methane the two NMR spin-spin coupling constants result from totally different Fermi contact coupling mechanisms. 1J(C,H) is the result of the Ramsey response and the self-exchange of the bond orbital diminished by external first-order delocalization external one-orbital effects whereas 2J(H,H) spin-spin coupling is almost exclusively mitigated by a two-orbital steric exchange effect. From this analysis, a series of prediction can be made how geometrical deformations, electron lone pairs, and substituent effects lead to a change in the values of 1J(C,H) and 2J(H,H), respectively, for hydrocarbons.
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Analysis of Lunar Surface Charging for a Candidate Spacecraft Using NASCAP-2K
NASA Technical Reports Server (NTRS)
Parker, Linda; Minow, Joseph; Blackwell, William, Jr.
2007-01-01
The characterization of the electromagnetic interaction for a spacecraft in the lunar environment, and identification of viable charging mitigation strategies, is a critical lunar mission design task, as spacecraft charging has important implications both for science applications and for astronaut safety. To that end, we have performed surface charging calculations of a candidate lunar spacecraft for lunar orbiting and lunar landing missions. We construct a model of the spacecraft with candidate materials having appropriate electrical properties using Object Toolkit and perform the spacecraft charging analysis using Nascap-2k, the NASA/AFRL sponsored spacecraft charging analysis tool. We use nominal and atypical lunar environments appropriate for lunar orbiting and lunar landing missions to establish current collection of lunar ions and electrons. In addition, we include a geostationary orbit case to demonstrate a bounding example of extreme (negative) charging of a lunar spacecraft in the geostationary orbit environment. Results from the charging analysis demonstrate that minimal differential potentials (and resulting threat of electrostatic discharge) occur when the spacecraft is constructed entirely of conducting materials, as expected. We compare charging results to data taken during previous lunar orbiting or lunar flyby spacecraft missions.
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NASA Technical Reports Server (NTRS)
Gouge, Michael F.
2011-01-01
Hypervelocity impact tests on test satellites are performed by members of the orbital debris scientific community in order to understand and typify the on-orbit collision breakup process. By analysis of these test satellite fragments, the fragment size and mass distributions are derived and incorporated into various orbital debris models. These same fragments are currently being put to new use using emerging technologies. Digital models of these fragments are created using a laser scanner. A group of computer programs referred to as the Fragment Rotation Analysis and Lightcurve code uses these digital representations in a multitude of ways that describe, measure, and model on-orbit fragments and fragment behavior. The Dynamic Rotation subroutine generates all of the possible reflected intensities from a scanned fragment as if it were observed to rotate dynamically while in orbit about the Earth. This calls an additional subroutine that graphically displays the intensities and the resulting frequency of those intensities as a range of solar phase angles in a Probability Density Function plot. This document reports the additions and modifications to the subset of the Fragment Rotation Analysis and Lightcurve concerned with the Dynamic Rotation and Probability Density Function plotting subroutines.
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HASA: Hypersonic Aerospace Sizing Analysis for the Preliminary Design of Aerospace Vehicles
NASA Technical Reports Server (NTRS)
Harloff, Gary J.; Berkowitz, Brian M.
1988-01-01
A review of the hypersonic literature indicated that a general weight and sizing analysis was not available for hypersonic orbital, transport, and fighter vehicles. The objective here is to develop such a method for the preliminary design of aerospace vehicles. This report describes the developed methodology and provides examples to illustrate the model, entitled the Hypersonic Aerospace Sizing Analysis (HASA). It can be used to predict the size and weight of hypersonic single-stage and two-stage-to-orbit vehicles and transports, and is also relevant for supersonic transports. HASA is a sizing analysis that determines vehicle length and volume, consistent with body, fuel, structural, and payload weights. The vehicle component weights are obtained from statistical equations for the body, wing, tail, thermal protection system, landing gear, thrust structure, engine, fuel tank, hydraulic system, avionics, electral system, equipment payload, and propellant. Sample size and weight predictions are given for the Space Shuttle orbiter and other proposed vehicles, including four hypersonic transports, a Mach 6 fighter, a supersonic transport (SST), a single-stage-to-orbit (SSTO) vehicle, a two-stage Space Shuttle with a booster and an orbiter, and two methane-fueled vehicles.
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Independent Orbiter Assessment (IOA): Assessment of the reaction control system, volume 5
NASA Technical Reports Server (NTRS)
Prust, Chet D.; Hartman, Dan W.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed an analysis of the aft and forward Reaction Control System (RCS) hardware and Electrical Power Distribution and Control (EPD and C), generating draft failure modes and potential critical items. The IOA results were then compared to the proposed Post 51-L NASA FMEA/CIL baseline. This report documents the results of that comparison for the Orbiter RCS hardware and EPD and C systems. Volume 5 contains detailed analysis and superseded analysis worksheets and the NASA FMEA to IOA worksheet cross reference and recommendations.
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NASA Technical Reports Server (NTRS)
Long, W. C.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed and analysis of the Communication and Tracking hardware, generating draft failure modes and potential critical items. The IOA results were then compared to the NASA FMEA/CIL baseline. A resolution of each discrepancy from the comparison is provided through additional analysis as required. This report documents the results of that comparison for the Orbiter Communication and Tracking hardware. Volume 3 continues the presentation of IOA worksheets and contains the potential critical items list, detailed analysis, and the NASA FMEA to IOA worksheet cross reference and recommendations.
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Independent Orbiter Assessment (IOA): Assessment of the extravehicular mobility unit, volume 1
NASA Technical Reports Server (NTRS)
Raffaelli, Gary G.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort performed an independent analysis of the Extravehicular Mobility Unit (EMU) hardware and system, generating draft failure modes criticalities and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The IOA results were than compared to the most recent proposed Post 51-L NASA FMEA/CIL baseline. A resolution of each discrepancy from the comparison was provided through additional analysis as required. This report documents the results of that comparison for the Orbiter EMU hardware.
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Independent Orbiter Assessment (IOA): Assessment of the data processing system FMEA/CIL
NASA Technical Reports Server (NTRS)
Lowery, H. J.; Haufler, W. A.
1986-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed an analysis of the Data Processing System (DPS) hardware, generating draft failure modes and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The IOA results were then compared to the NASA FMEA/CIL baseline with proposed Post 51-L updates included. A resolution of each discrepancy from the comparison is provided through additional analysis as required. The results of that comparison is documented for the Orbiter DPS hardware.
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Mission Analysis for the Don Quijote Phase-A Study
NASA Technical Reports Server (NTRS)
Cano, Juan L.; Sanchez, Mariano; Cornara, Stefania; Carnelli, Ian
2007-01-01
The Don Quijote Phase-A study is a definition study funded by ESA and devoted to the analysis of the possibilities to deflect a Near Earth Object (NEO) in the range of 300-800 m diameter. DEIMOS Space S.L. and EADS Astrium have teamed up within this study to form one of the three consortia that have analyzed these aspects for ESA. Target asteroids for the mission are 1989 ML, 2002 AT4 and Apophis. This paper presents the mission analysis activities within the consortium providing: low-thrust interplanetary rendezvous Orbiter trajectories to the target asteroids, ballistic interplanetary trajectories for the Impactor, Orbiter arrival description at the asteroids, Orbiter stable orbits characterization at the asteroid, deflection determination by means of a Radio Science Experiment (RSE) as well as the mission timelines and overall mission scenarios.
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Design and systems analysis of a chemical interorbital shuttle. Volume 1: Executive summary
NASA Technical Reports Server (NTRS)
Nissim, W.
1972-01-01
An interorbital shuttle that can be utilized to carry payloads between low earth orbit (180 n mi, 37.6 deg) and lunar or geosynchronous orbits, and also to interplanetary trajectories is discussed. After each mission the stage returns to its earth parking orbit where it delivers the inbound payloads, and where it is maintained and refueled for the subsequent missions. The stage can also be utilized to carry large payloads (150 to 200 KLBS) to the Space Station orbit (270 n mi, 55 deg) when it is used as a second or parallel burn stage to the space shuttle booster. The mission and systems analysis, as well as the results of structural, mechanical and propulsion, and avionics subsystems analysis and design are described. A development plan and cost estimates are also included.
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Pioneer probe mission with orbiter option
NASA Technical Reports Server (NTRS)
1975-01-01
A spacecraft is described which is based on Pioneer 10 and 11, and existing propulsion technology; it can transport and release a probe for entry into Jupiter's atmosphere, and subsequently maneuver to place the spacecraft in orbit about Jupiter. Orbital operations last 3 years and include maneuvers to provide multiple close satellite encounters which allow the orbit to be significantly changed to explore different parts of the magnetosphere. A mission summary, a guide to related documents, and background information about Jupiter are presented along with mission analysis over the complete mission profile. Other topics discussed include the launch, interplanetary flight, probe release and orbit deflection, probe entry, orbit selection, orbit insertion, periapsis raising, spacecraft description, and the effects of Jupiter's radiation belt on both orbiter and the probe.
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Analysis of orbital malignancies presenting in a tertiary care hospital in Pakistan
Khan, Asad Aslam; Sarwar, Suhail; Sadiq, Mohammad Ali A; Ahmad, Imran; Tariq, Nayab; Sibghat-ul-Noor
2017-01-01
Objective: To determine the frequencies of various orbital malignancies amongst orbital lesions in patients presenting in a tertiary care hospital in Pakistan. Methods: A retrospective analysis of 666 orbital cases with an established histopathological diagnosis of malignant tumors treated in Mayo Hospital Lahore from 1996 to 2015 (20 years). Results: About 66% of the malignant tumors were primary, 25% secondary, 8% haematopoietic and 1% metastatic. Almost 50% of the cases were children. Retinoblastoma is the commonest tumor (43% overall and 87% among children). Squamous cell carcinoma is the second commonest (15.6% overall and 31% among adults). These are then followed by Adenoid cystic carcinoma of Lacrimal Gland (9%), Lymphoma/Leukaemia (8%) and Rhabdomyosarcoma (6.3%). Conclusion: Frequencies of various orbital malignancies show geographical variation in both paediatric and adult population. PMID:28367175
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Space shuttle navigation analysis. Volume 2: Baseline system navigation
NASA Technical Reports Server (NTRS)
Jones, H. L.; Luders, G.; Matchett, G. A.; Rains, R. G.
1980-01-01
Studies related to the baseline navigation system for the orbiter are presented. The baseline navigation system studies include a covariance analysis of the Inertial Measurement Unit calibration and alignment procedures, postflight IMU error recovery for the approach and landing phases, on-orbit calibration of IMU instrument biases, and a covariance analysis of entry and prelaunch navigation system performance.
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Re-Analysis of Data on the Space Radiation Environment above South-East Asia
1989-11-01
the cosmic ray flux with geomagnetic latitude, and also show expected increases due to the South Atlantic Anomaly (SAA) and outer belt electrons. How...TECHNIQUES USED 8 3.1 Orbital analysis 8 3.2 Analysis of cosmic ray effects 9 3.3 Analysis of trapped particle effects 11 3.4 Geomagnetic and...magnetospheric activity 12 4 UNCERTAINTIES AND SOURCES OF ERROR 13 4.1 Orbital analysis 13 4.2 Analysis of cosmic ray effects 13 4.3 Analysis of trapped particle
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NASA Technical Reports Server (NTRS)
1982-01-01
The Space Operations Center (SOC) orbital space station research missions integration, crew requirements, SOC operations, and configurations are analyzed. Potential research and applications missions and their requirements are described. The capabilities of SOC are compared with user requirements. The SOC/space shuttle and shuttle-derived vehicle flight support operations and SOC orbital operations are described. Module configurations and systems options, SOC/external tank configurations, and configurations for geostationary orbits are described. Crew and systems safety configurations are summarized.
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Analysis of orbital perturbations acting on objects in orbits near geosynchronous earth orbit
NASA Technical Reports Server (NTRS)
Friesen, Larry J.; Jackson, Albert A., IV; Zook, Herbert A.; Kessler, Donald J.
1992-01-01
The paper presents a numerical investigation of orbital evolution for objects started in GEO or in orbits near GEO in order to study potential orbital debris problems in this region. Perturbations simulated include nonspherical terms in the earth's geopotential field, lunar and solar gravity, and solar radiation pressure. Objects simulated include large satellites, for which solar radiation pressure is insignificant, and small particles, for which solar radiation pressure is an important force. Results for large satellites are largely in agreement with previous GEO studies that used classical perturbation techniques. The orbit plane of GEO satellites placed in a stable plane orbit inclined approximately 7.3 deg to the equator experience very little precession, remaining always within 1.2 percent of their initial orientation. Solar radiation pressure generates two major effects on small particles: an orbital eccentricity oscillation anticipated from previous research, and an oscillation in orbital inclination.
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Orbit Design Based on the Global Maps of Telecom Metrics
NASA Technical Reports Server (NTRS)
Lee, Charles H.; Cheung, Kar-Ming; Edwards, Chad; Noreen, Gary K.; Vaisnys, Arvydas
2004-01-01
In this paper we describe an orbit design aide tool, called Telecom Orbit Analysis and Simulation Tool(TOAST). Although it can be used for studying and selecting orbits for any planet, we solely concentrate on its use for Mars. By specifying the six orbital elements for an orbit, a time frame of interest, a horizon mask angle, and some telecom parameters such as the transmitting power, frequency, antenna gains, antenna losses, link margin, received threshold powers for the rates, etc. this tool enables the user to view the animation of the orbit in two and three-dimensional different telecom metrics at any point on the Mars, namely the global planetary map.
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The Orbital precession around oblate spheroids
NASA Astrophysics Data System (ADS)
Montanus, J. M. C.
2006-07-01
An exact series will be given for the gravitational potential generated by an oblate gravitating source. To this end the corresponding Epstein-Hubbell type elliptic integral is evaluated. The procedure is based on the Legendre polynomial expansion method and on combinatorial techniques. The result is of interest for gravitational models based on the linearity of the gravitational potential. The series approximation for such potentials is of use for the analysis of orbital motions around a nonspherical source. It can be considered advantageous that the analysis is purely algebraic. Numerical approximations are not required. As an important example, the expression for the orbital precession will be derived for an object orbiting around an oblate homogeneous spheroid.
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The influence of orbit selection on the accuracy of the Stanford Relativity gyroscope experiment
NASA Technical Reports Server (NTRS)
Vassar, R.; Everitt, C. W. F.; Vanpatten, R. A.; Breakwell, J. V.
1980-01-01
This paper discusses an error analysis for the Stanford Relativity experiment, designed to measure the precession of a gyroscope's spin-axis predicted by general relativity. Measurements will be made of the spin-axis orientations of 4 superconducting spherical gyroscopes carried by an earth-satellite. Two relativistic precessions are predicted: a 'geodetic' precession associated with the satellite's orbital motion and a 'motional' precession due to the earth's rotation. Using a Kalman filter covariance analysis with a realistic error model we have computed the error in determining the relativistic precession rates. Studies show that a slightly off-polar orbit is better than a polar orbit for determining the 'motional' drift.
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Independent Orbiter Assessment (IOA): Analysis of the reaction control system, volume 3
NASA Technical Reports Server (NTRS)
Burkemper, V. J.; Haufler, W. A.; Odonnell, R. A.; Paul, D. J.
1987-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results for the Reaction Control System (RCS). The RCS is situated in three independent modules, one forward in the orbiter nose and one in each OMS/RCS pod. Each RCS module consists of the following subsystems: Helium Pressurization Subsystem; Propellant Storage and Distribution Subsystem; Thruster Subsystem; and Electrical Power Distribution and Control Subsystem. Volume 3 continues the presentation of IOA analysis worksheets and the potential critical items list.
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Independent Orbiter Assessment (IOA): Analysis of the crew equipment subsystem
NASA Technical Reports Server (NTRS)
Sinclair, Susan; Graham, L.; Richard, Bill; Saxon, H.
1987-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical (PCIs) items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The independent analysis results coresponding to the Orbiter crew equipment hardware are documented. The IOA analysis process utilized available crew equipment hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode. Of the 352 failure modes analyzed, 78 were determined to be PCIs.
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Origin of orbital debris impacts on LDEF's trailing surfaces
NASA Technical Reports Server (NTRS)
Kessler, Donald J.
1993-01-01
A model was developed to determine the origin of orbital impacts measured on the training surfaces of LDEF. The model calculates the expected debris impact crater distribution around LDEF as a function of debris orbital parameters. The results show that only highly elliptical, low inclination orbits could be responsible for these impacts. The most common objects left in this type of orbit are orbital transfer stages used by the U.S. and ESA to place payloads into geosynchronous orbit. Objects in this type of orbit are difficult to catalog by the U.S. Space Command; consequently there are independent reasons to believe that the catalog does not adequately represent this population. This analysis concludes that the relative number of cataloged objects with highly elliptical, low inclination orbits must be increased by a factor of 20 to be consistent with the LDEF data.
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NASA Technical Reports Server (NTRS)
Ko, William L.; Olona, Timothy; Muramoto, Kyle M.
1990-01-01
Different finite element models previously set up for thermal analysis of the space shuttle orbiter structure are discussed and their shortcomings identified. Element density criteria are established for the finite element thermal modelings of space shuttle orbiter-type large, hypersonic aircraft structures. These criteria are based on rigorous studies on solution accuracies using different finite element models having different element densities set up for one cell of the orbiter wing. Also, a method for optimization of the transient thermal analysis computer central processing unit (CPU) time is discussed. Based on the newly established element density criteria, the orbiter wing midspan segment was modeled for the examination of thermal analysis solution accuracies and the extent of computation CPU time requirements. The results showed that the distributions of the structural temperatures and the thermal stresses obtained from this wing segment model were satisfactory and the computation CPU time was at the acceptable level. The studies offered the hope that modeling the large, hypersonic aircraft structures using high-density elements for transient thermal analysis is possible if a CPU optimization technique was used.
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NASA Astrophysics Data System (ADS)
Suresh, D. M.; Amalanathan, M.; Sebastian, S.; Sajan, D.; Hubert Joe, I.; Bena Jothy, V.; Nemec, Ivan
2013-11-01
The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO-LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state were performed by B3LYP levels of theory using the 6-31G(d) basis set. The optimised bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of the title compound which is calculated by DFT method, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The possibility of N-H⋯O hydrogen bonding was identified using NBO analysis. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction.
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DOT National Transportation Integrated Search
1992-08-26
This document provides the basic information needed to estimate a general : probability of collision in Low Earth Orbit (LEO). Although the method : described in this primer is a first order approximation, its results are : reasonable. Furthermore, t...
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Satellite orbit computation methods
NASA Technical Reports Server (NTRS)
1977-01-01
Mathematical and algorithmical techniques for solution of problems in satellite dynamics were developed, along with solutions to satellite orbit motion. Dynamical analysis of shuttle on-orbit operations were conducted. Computer software routines for use in shuttle mission planning were developed and analyzed, while mathematical models of atmospheric density were formulated.
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Towards the 1 mm/y stability of the radial orbit error at regional scales
NASA Astrophysics Data System (ADS)
Couhert, Alexandre; Cerri, Luca; Legeais, Jean-François; Ablain, Michael; Zelensky, Nikita P.; Haines, Bruce J.; Lemoine, Frank G.; Bertiger, William I.; Desai, Shailen D.; Otten, Michiel
2015-01-01
An estimated orbit error budget for the Jason-1 and Jason-2 GDR-D solutions is constructed, using several measures of orbit error. The focus is on the long-term stability of the orbit time series for mean sea level applications on a regional scale. We discuss various issues related to the assessment of radial orbit error trends; in particular this study reviews orbit errors dependent on the tracking technique, with an aim to monitoring the long-term stability of all available tracking systems operating on Jason-1 and Jason-2 (GPS, DORIS, SLR). The reference frame accuracy and its effect on Jason orbit is assessed. We also examine the impact of analysis method on the inference of Geographically Correlated Errors as well as the significance of estimated radial orbit error trends versus the time span of the analysis. Thus a long-term error budget of the 10-year Jason-1 and Envisat GDR-D orbit time series is provided for two time scales: interannual and decadal. As the temporal variations of the geopotential remain one of the primary limitations in the Precision Orbit Determination modeling, the overall accuracy of the Jason-1 and Jason-2 GDR-D solutions is evaluated through comparison with external orbits based on different time-variable gravity models. This contribution is limited to an East-West “order-1” pattern at the 2 mm/y level (secular) and 4 mm level (seasonal), over the Jason-2 lifetime. The possibility of achieving sub-mm/y radial orbit stability over interannual and decadal periods at regional scales and the challenge of evaluating such an improvement using in situ independent data is discussed.
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Mueller, Sarina K; Bleier, Benjamin S
2018-05-01
Knowledge of the position of the ethmoidal arteries is critical to enable safe endoscopic sinus and orbital surgery. The presence of a third or "middle" ethmoid variant has recently become more relevant as endoscopic intraconal surgery continues to advance. The purpose of this study was to quantify the presence of supernumerary (ie, over 2) ethmoid foramina in different ethnicities and genders. Morphometric osteologic measurements were performed in 273 orbits. Prevalence of supernumerary ethmoid foramina and orbital length data were obtained from human skulls of Asian (n = 54), Caucasian (n = 70), African (n = 39), Hispanic (n = 49), and Middle Eastern (n = 61) derivation. Correlations between gender, ethnicity, symmetry, orbital floor, and lamina papyracea length were assessed by analysis of variance, paired t test, and χ 2 test. Supernumerary foramina were identified in 95 of 273 orbits (34.79%). A significantly higher prevalence was seen in Asian (42.59%), African (41.02%), and Hispanic (41.00%) skulls as compared with Caucasian (25.71%) and Middle Eastern (22.95%) skulls (p < 0.05 for all). The length of the orbital floor was significantly shorter in the Asian (3.35 ± 1.52 cm) specimens (p < 0.01). Asians were found to have the highest risk of ethmoid artery injury compared with the other ethnic groups (ratio of number of supernumerary foramina to orbital floor length = 0.72). Supernumerary ethmoidal foramina were common among all orbits studied. Orbits of Asian and African derivation had significantly greater numbers of ethmoidal foramina, both unilaterally and symmetrically and within a shorter orbital length, suggesting a greater proximity between the ethmoidal vessels. Surgeons should be alert to the possible presence of middle ethmoidal vessels during endoscopic sinus and orbital approaches. © 2017 ARS-AAOA, LLC.
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Towards the 1 mm/y Stability of the Radial Orbit Error at Regional Scales
NASA Technical Reports Server (NTRS)
Couhert, Alexandre; Cerri, Luca; Legeais, Jean-Francois; Ablain, Michael; Zelensky, Nikita P.; Haines, Bruce J.; Lemoine, Frank G.; Bertiger, William I.; Desai, Shailen D.; Otten, Michiel
2015-01-01
An estimated orbit error budget for the Jason-1 and Jason-2 GDR-D solutions is constructed, using several measures of orbit error. The focus is on the long-term stability of the orbit time series for mean sea level applications on a regional scale. We discuss various issues related to the assessment of radial orbit error trends; in particular this study reviews orbit errors dependent on the tracking technique, with an aim to monitoring the long-term stability of all available tracking systems operating on Jason-1 and Jason-2 (GPS, DORIS, SLR). The reference frame accuracy and its effect on Jason orbit is assessed. We also examine the impact of analysis method on the inference of Geographically Correlated Errors as well as the significance of estimated radial orbit error trends versus the time span of the analysis. Thus a long-term error budget of the 10-year Jason-1 and Envisat GDR-D orbit time series is provided for two time scales: interannual and decadal. As the temporal variations of the geopotential remain one of the primary limitations in the Precision Orbit Determination modeling, the overall accuracy of the Jason-1 and Jason-2 GDR-D solutions is evaluated through comparison with external orbits based on different time-variable gravity models. This contribution is limited to an East-West "order-1" pattern at the 2 mm/y level (secular) and 4 mm level (seasonal), over the Jason-2 lifetime. The possibility of achieving sub-mm/y radial orbit stability over interannual and decadal periods at regional scales and the challenge of evaluating such an improvement using in situ independent data is discussed.
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Towards the 1 mm/y Stability of the Radial Orbit Error at Regional Scales
NASA Technical Reports Server (NTRS)
Couhert, Alexandre; Cerri, Luca; Legeais, Jean-Francois; Ablain, Michael; Zelensky, Nikita P.; Haines, Bruce J.; Lemoine, Frank G.; Bertiger, William I.; Desai, Shailen D.; Otten, Michiel
2014-01-01
An estimated orbit error budget for the Jason-1 and Jason-2 GDR-D solutions is constructed, using several measures of orbit error. The focus is on the long-term stability of the orbit time series for mean sea level applications on a regional scale. We discuss various issues related to the assessment of radial orbit error trends; in particular this study reviews orbit errors dependent on the tracking technique, with an aim to monitoring the long-term stability of all available tracking systems operating on Jason-1 and Jason-2 (GPS, DORIS,SLR). The reference frame accuracy and its effect on Jason orbit is assessed. We also examine the impact of analysis method on the inference of Geographically Correlated Errors as well as the significance of estimated radial orbit error trends versus the time span of the analysis. Thus a long-term error budget of the 10-year Jason-1 and Envisat GDR-D orbit time series is provided for two time scales: interannual and decadal. As the temporal variations of the geopotential remain one of the primary limitations in the Precision Orbit Determination modeling, the overall accuracy of the Jason-1 and Jason-2 GDR-D solutions is evaluated through comparison with external orbits based on different time-variable gravity models. This contribution is limited to an East-West "order-1" pattern at the 2 mm/y level (secular) and 4 mm level (seasonal), over the Jason-2 lifetime. The possibility of achieving sub-mm/y radial orbit stability over interannual and decadal periods at regional scales and the challenge of evaluating such an improvement using in situ independent data is discussed.
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NASA Technical Reports Server (NTRS)
Byrnes, D. V.; Carney, P. C.; Underwood, J. W.; Vogt, E. D.
1974-01-01
Development, test, conversion, and documentation of computer software for the mission analysis of missions to halo orbits about libration points in the earth-sun system is reported. The software consisting of two programs called NOMNAL and ERRAN is part of the Space Trajectories Error Analysis Programs (STEAP). The program NOMNAL targets a transfer trajectory from Earth on a given launch date to a specified halo orbit on a required arrival date. Either impulsive or finite thrust insertion maneuvers into halo orbit are permitted by the program. The transfer trajectory is consistent with a realistic launch profile input by the user. The second program ERRAN conducts error analyses of the targeted transfer trajectory. Measurements including range, doppler, star-planet angles, and apparent planet diameter are processed in a Kalman-Schmidt filter to determine the trajectory knowledge uncertainty. Execution errors at injection, midcourse correction and orbit insertion maneuvers are analyzed along with the navigation uncertainty to determine trajectory control uncertainties and fuel-sizing requirements. The program is also capable of generalized covariance analyses.
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NASA Technical Reports Server (NTRS)
Jones, Douglas E.
1996-01-01
Analysis and interpretation of data from the Orbiter Retarding Potential Analyzer (ORPA) onboard the Pioneer Venus Orbiter is reported. By comparing ORPA data to proton data from the Orbiter Plasma Analyzer (OPA), it was found that the ORPA suprathermal electron densities taken outside the Venusian ionopause represent solar wind electron densities, thus allowing the high resolution study of Venus bow shocks using both magnetic field and solar wind electron data. A preliminary analysis of 366 bow shock penetrations was completed using the solar wind electron data as determined from ORPA suprathermal electron densities and temperatures, resulting in an estimate of the extent to which mass loading pickup of O+ (UV ionized O atoms flowing out of the Venus atmosphere) upstream of the Venus obstacle occurred. The pickup of O+ averaged 9.95%, ranging from 0.78% to 23.63%. Detailed results are reported in two attached theses: (1) Comparison of ORPA Suprathermal Electron and OPA Solar Wind Proton Data from the Pioneer Venus Orbiter and (2) Pioneer Venus Orbiter Retarding Potential Analyzer Observations of the Electron Component of the Solar Wind, and of the Venus Bow Shock and Magnetosheath.
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A Ballistic Limit Analysis Program for Shielding Against Micrometeoroids and Orbital Debris
NASA Technical Reports Server (NTRS)
Ryan, Shannon; Christiansen, Erie
2010-01-01
A software program has been developed that enables the user to quickly and simply perform ballistic limit calculations for common spacecraft structures that are subject to hypervelocity impact of micrometeoroid and orbital debris (MMOD) projectiles. This analysis program consists of two core modules: design, and; performance. The design module enables a user to calculate preliminary dimensions of a shield configuration (e.g., thicknesses/areal densities, spacing, etc.) for a ?design? particle (diameter, density, impact velocity, incidence). The performance module enables a more detailed shielding analysis, providing the performance of a user-defined shielding configuration over the range of relevant in-orbit impact conditions.
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Lunar mission safety and rescue: Escape/rescue analysis and plan
NASA Technical Reports Server (NTRS)
1971-01-01
The results are presented of the technical analysis of escape/rescue/survival situations, crew survival techniques, alternate escape/rescue approaches and vehicles, and the advantages and disadvantages of each for advanced lunar exploration. Candidate escape/rescue guidelines are proposed and elements of a rescue plan developed. The areas of discussions include the following: lunar arrival/departure operations, lunar orbiter operations, lunar surface operations, lunar surface base escape/rescue analysis, lander tug location operations, portable airlock, emergency pressure suit, and the effects of no orbiting lunar station, no lunar surface base, and no foreign lunar orbit/surface operations on the escape/rescue plan.
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Steady Motions of Rigid Body Satellites in a Central Gravitational Field
1993-12-01
been explored for several centuries. Orbiting bodies investigated include point masses, spheres, cylinders, rods, ball-and-socket connected objects...of the satellite model relative to its orbit radius could lead to 5 its treatment as a point mass, doing so would prevent analysis of satellite...8217 librational ’ motion ... and internal elastic forces in the structure balance the orbital dynamic accelerations tending to separate masses orbiting at
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Orbital service module systems analysis study documentation. Volume 1: Executive summary
NASA Technical Reports Server (NTRS)
1978-01-01
Potentially feasible system concepts for providing additional power, thermal control, and attitude to the baseline orbiter were investigated in order to support a greater variety of space missions and to extend the orbiter's ability to remain in orbit. Results of these analyses include an incremental growth plan that offers the flexibility of adding capability as, and when, it is needed in order to satisfy emerging user requirements.
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Moncho, Salvador; Autschbach, Jochen
2010-12-01
The NMR nuclear shielding tensors for the series LaX(3), with X = F, Cl, Br and I, have been computed using two-component relativistic density functional theory based on the zeroth-order regular approximation (ZORA). A detailed analysis of the inverse halogen dependence (IHD) of the La shielding was performed via decomposition of the shielding tensor elements into contributions from localized and delocalized molecular orbitals. Both spin-orbit and paramagnetic shielding terms are important, with the paramagnetic terms being dominant. Major contributions to the IHD can be attributed to the La-X bonding orbitals, as well as to trends associated with the La core and halogen lone pair orbitals, the latter being related to X-La π donation. An 'orbital rotation' model for the in-plane π acceptor f orbital of La helps to rationalize the significant magnitude of deshielding associated with the in-plane π donation. The IHD goes along with a large increase in the shielding tensor anisotropy as X becomes heavier, which can be associated with trends for the covalency of the La-X bonds, with a particularly effective transfer of spin-orbit coupling induced spin density from iodine to La in LaI(3). Copyright © 2010 John Wiley & Sons, Ltd.
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Bayesian Orbit Computation Tools for Objects on Geocentric Orbits
NASA Astrophysics Data System (ADS)
Virtanen, J.; Granvik, M.; Muinonen, K.; Oszkiewicz, D.
2013-08-01
We consider the space-debris orbital inversion problem via the concept of Bayesian inference. The methodology has been put forward for the orbital analysis of solar system small bodies in early 1990's [7] and results in a full solution of the statistical inverse problem given in terms of a posteriori probability density function (PDF) for the orbital parameters. We demonstrate the applicability of our statistical orbital analysis software to Earth orbiting objects, both using well-established Monte Carlo (MC) techniques (for a review, see e.g. [13] as well as recently developed Markov-chain MC (MCMC) techniques (e.g., [9]). In particular, we exploit the novel virtual observation MCMC method [8], which is based on the characterization of the phase-space volume of orbital solutions before the actual MCMC sampling. Our statistical methods and the resulting PDFs immediately enable probabilistic impact predictions to be carried out. Furthermore, this can be readily done also for very sparse data sets and data sets of poor quality - providing that some a priori information on the observational uncertainty is available. For asteroids, impact probabilities with the Earth from the discovery night onwards have been provided, e.g., by [11] and [10], the latter study includes the sampling of the observational-error standard deviation as a random variable.
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A Preliminary Formation Flying Orbit Dynamics Analysis for Leonardo-BRDF
NASA Technical Reports Server (NTRS)
Hughes, Steven P.; Mailhe, Laurie M.
2001-01-01
Leonardo-BRDF is a NASA mission concept proposed to allow the investigation of radiative transfer and its effect on the Earth's climate and atmospheric phenomenon. Enabled by the recent developments in small-satellite and formation flying technology, the mission is envisioned to be composed of an array of spacecraft in carefully designed orbits. The different perspectives provided by a distributed array of spacecraft offer a unique advantage to study the Earth's albedo. This paper presents the orbit dynamics analysis performed in the context of the Leonardo-BRDF science requirements. First, the albedo integral is investigated and the effect of viewing geometry on science return is studied. The method used in this paper, based on Gauss quadrature, provides the optimal formation geometry to ensure that the value of the integral is accurately approximated. An orbit design approach is presented to achieve specific relative orbit geometries while simultaneously satisfying orbit dynamics constraints to reduce formation-keeping fuel expenditure. The relative geometry afforded by the design is discussed in terms of mission requirements. An optimal two-burn initialization scheme is presented with the required delta-V to distribute all spacecraft from a common parking orbit into their appropriate orbits in the formation. Finally, formation-keeping strategies are developed and the associated delta-V's are calculated to maintain the formation in the presence of perturbations.
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Estimates Of The Orbiter RSI Thermal Protection System Thermal Reliability
NASA Technical Reports Server (NTRS)
Kolodziej, P.; Rasky, D. J.
2002-01-01
In support of the Space Shuttle Orbiter post-flight inspection, structure temperatures are recorded at selected positions on the windward, leeward, starboard and port surfaces. Statistical analysis of this flight data and a non-dimensional load interference (NDLI) method are used to estimate the thermal reliability at positions were reusable surface insulation (RSI) is installed. In this analysis, structure temperatures that exceed the design limit define the critical failure mode. At thirty-three positions the RSI thermal reliability is greater than 0.999999 for the missions studied. This is not the overall system level reliability of the thermal protection system installed on an Orbiter. The results from two Orbiters, OV-102 and OV-105, are in good agreement. The original RSI designs on the OV-102 Orbital Maneuvering System pods, which had low reliability, were significantly improved on OV-105. The NDLI method was also used to estimate thermal reliability from an assessment of TPS uncertainties that was completed shortly before the first Orbiter flight. Results fiom the flight data analysis and the pre-flight assessment agree at several positions near each other. The NDLI method is also effective for optimizing RSI designs to provide uniform thermal reliability on the acreage surface of reusable launch vehicles.
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Visaya, Maria Vivien; Sherwell, David; Sartorius, Benn; Cromieres, Fabien
2015-01-01
We analyse demographic longitudinal survey data of South African (SA) and Mozambican (MOZ) rural households from the Agincourt Health and Socio-Demographic Surveillance System in South Africa. In particular, we determine whether absolute poverty status (APS) is associated with selected household variables pertaining to socio-economic determination, namely household head age, household size, cumulative death, adults to minor ratio, and influx. For comparative purposes, households are classified according to household head nationality (SA or MOZ) and APS (rich or poor). The longitudinal data of each of the four subpopulations (SA rich, SA poor, MOZ rich, and MOZ poor) is a five-dimensional space defined by binary variables (questions), subjects, and time. We use the orbit method to represent binary multivariate longitudinal data (BMLD) of each household as a two-dimensional orbit and to visualise dynamics and behaviour of the population. At each time step, a point (x, y) from the orbit of a household corresponds to the observation of the household, where x is a binary sequence of responses and y is an ordering of variables. The ordering of variables is dynamically rearranged such that clusters and holes associated to least and frequently changing variables in the state space respectively, are exposed. Analysis of orbits reveals information of change at both individual- and population-level, change patterns in the data, capacity of states in the state space, and density of state transitions in the orbits. Analysis of household orbits of the four subpopulations show association between (i) households headed by older adults and rich households, (ii) large household size and poor households, and (iii) households with more minors than adults and poor households. Our results are compared to other methods of BMLD analysis. PMID:25919116
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Atmospheric, Orbital and Secondary Eclipse Analysis of HAT-P-30-WASP-51b
NASA Astrophysics Data System (ADS)
Foster, Andrew S.; Harrington, Joseph; Cubillos, Patricio; Blecic, Jasmina; Challener, Ryan; Foster, Austin James; Garland, Justin
2016-01-01
HAT-P-30-WASP-51b is a hot-Jupiter planet that orbits an F star every 2.8106 days at a distance of 0.0419 AU. Using the Spitzer Space Telescope in 2012 (Spitzer Program Number 70084) we observed two secondary eclipses of the planet, one in the 3.6 μm channel on 3 January and one in the 4.5 μm channel on 17 January. We present eclipse-depth measurements of 0.00163±0.0001 and 0.00146±0.00013 and we esitmate the infrared brightness temperatures to be 1900±50 and 1600±60 for these two channels, respectively, from an analysis using our Photometry for Orbits, Eclipses, and Transits (POET) pipeline. We also refine its orbit using our own secondary-eclipse measurements in combination with radial-velocity and transit observations from both professional and amateur observers. The most notable result from this orbital analysis is a detection of eccentricity in the planet's orbit. Using only the phase of our secondary eclipses, we can constrain ecosw to a minimum of 0.0084±0.0004, a 20 sigma detection of one component of the orbit's eccentricity that is independent of the effects that stellar tides have on radial velocity data. We then characterize its atmosphere's temperature- pressure profile and molecular abundances using our Bayesian Atmospheric Radiative Transfer code (BART). Spitzer is operated by the Jet Propulsion Laboratory, California Institute of Technology, under a contract with NASA. This work was supported by NASA Planetary Atmospheres grant NNX12AI69G and NASA Astrophysics Data Analysis Program grant NNX13AF38G. J. Blecic holds a NASA Earth and Space Sciences Fellowship.
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Atmospheric, Orbital and Eclipse Depth Analysis of the Hot Jupiter HAT-P-30-WASP-51b
NASA Astrophysics Data System (ADS)
Foster, Andrew S.; Harrington, Joseph; Cubillos, Patricio; Blecic, Jasmina; Foster, A. J.; Challener, Ryan; Garland, Justin
2015-11-01
HAT-P-30-WASP-51b is a hot-Jupiter planet that orbits an F star every 2.8106 days at a distance of 0.0419 AU. Using the Spitzer Space Telescope in 2012 (Spitzer Program Number 70084) we observed two secondary eclipses of the planet, one in the 3.6 μm channel on 3 January and one in the 4.5 μm channel on 17 January. We present eclipse-depth measurements of 0.00163 ± 0.0001 and 0.00146 ± 0.00013 and we esitmate the infrared brightness temperatures to be 1900 ± 50 and 1600 ± 60 for these two channels, respectively, from an analysis using our Photometry for Orbits, Eclipses, and Transits (POET) pipeline. We also refine its orbit using our own secondary-eclipse measurements in combination with radial-velocity and transit observations from both professional and amateur observers. The most notable result from this orbital analysis is a detection of eccentricity in the planet's orbit. Using only the phase of our secondary eclipses, we can constrain ecosw to a minimum of 0.0084 ± 0.0004, a 20 sigma detection of one component of the orbit's eccentricity that is independent of the effects that stellar tides have on radial velocity data. We then characterize its atmosphere's temperature- pressure profile and molecular abundances using our Bayesian Atmospheric Radiative Transfer code (BART). Spitzer is operated by the Jet Propulsion Laboratory, California Institute of Technology, under a contract with NASA. This work was supported by NASA Planetary Atmospheres grant NNX12AI69G and NASA Astrophysics Data Analysis Program grant NNX13AF38G. J. Blecic holds a NASA Earth and Space Science Fellowship.
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Schmittbuhl, M; Le Minor, J M; Allenbach, B; Schaaf, A
1999-05-01
The description of the human orbital shape is principally qualitative in the classical literature, and characterised by adjectives such as circular, rectangular or quadrangular. In order to provide a precise quantification and interpretation of this shape, a study based on automatic image analysis and Fourier analysis was carried out on 45 human skulls (30 males, 15 females), and for comparison on 61 skulls of Gorilla gorilla (40 males, 21 females), and 34 skulls of Pan troglodytes (20 males, 14 females). Sexual dimorphism in the shape of the orbital opening was not demonstrated. Its dominant morphological features could be characterized by Fourier analysis; elliptical elongation and quadrangularity were dominant morphological features of the shape of the orbital opening in the three species. Elliptical elongation was more marked in humans and Pan, whereas quadrangularity was particularly emphasized in Gorilla. An intraspecific variability of the shape of the orbital opening existed in humans, Gorilla and Pan, and seemed close in the three species. Interspecific partition between humans, Gorilla and Pan was demonstrated despite the variability observed in the three species studied. Interspecific differences between Gorilla and the Pan-humans group were principally explained by the differences in quadrangularity, and by differences in orientation of triangularity and pentagonality. Differences in the shape of the orbital opening between humans and Pan were principally explained by differences in hexagonality, and by differences in orientation of quadrangularity. A closeness of shape between some humans and some individuals in Pan and, to a lesser degree, with some individuals in Gorilla was observed, demonstrating the existence of a morphological continuum of the shape of the orbital opening in hominoids.
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NASA Technical Reports Server (NTRS)
Byrnes, D. V.; Carney, P. C.; Underwood, J. W.; Vogt, E. D.
1974-01-01
The six month effort was responsible for the development, test, conversion, and documentation of computer software for the mission analysis of missions to halo orbits about libration points in the earth-sun system. The software consisting of two programs called NOMNAL and ERRAN is part of the Space Trajectories Error Analysis Programs. The program NOMNAL targets a transfer trajectory from earth on a given launch date to a specified halo orbit on a required arrival date. Either impulsive or finite thrust insertion maneuvers into halo orbit are permitted by the program. The transfer trajectory is consistent with a realistic launch profile input by the user. The second program ERRAN conducts error analyses of the targeted transfer trajectory. Measurements including range, doppler, star-planet angles, and apparent planet diameter are processed in a Kalman-Schmidt filter to determine the trajectory knowledge uncertainty.
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EPS analysis of nominal STS-1 flight
NASA Technical Reports Server (NTRS)
Wolfgram, D. F.; Pipher, M. D.
1980-01-01
The results of electrical power system (EPS) analysis of the planned Shuttle Transportation System Flight 1 mission are presented. The capability of the orbiter EPS to support the planned flight and to provide program tape information and supplementary data specifically requested by the flight operations directorate was assessed. The analysis was accomplished using the orbiter version of the spacecraft electrical power simulator program, operating from a modified version of orbiter electrical equipment utilization baseline revision four. The results indicate that the nominal flight, as analyzed, is within the capabilities of the orbiter power generation system, but that a brief, and minimal, current overload may exist between main distributor 1 and mid power controlled 1, and that inverter 9 may the overloaded for extended periods of time. A comparison of results with launch commit criteria also indicated that some of the presently existing launch redlines may be violated during the terminal countdown.
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NASA Technical Reports Server (NTRS)
Brown, K. L.; Bertsch, P. J.
1987-01-01
Results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed an analysis of the Electrical Power Generation/Fuel Cell Powerplant (EPG/FCP) hardware, generating draft failure modes and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The IOA results were then compared to the proposed Post 51-L NASA FMEA/CIL baseline. A resolution of each discrepancy from the comparison was provided through additional analysis as required. This report documents the results of that comparison for the Orbiter EPG/FCP hardware.
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Research on orbit prediction for solar-based calibration proper satellite
NASA Astrophysics Data System (ADS)
Chen, Xuan; Qi, Wenwen; Xu, Peng
2018-03-01
Utilizing the mathematical model of the orbit mechanics, the orbit prediction is to forecast the space target's orbit information of a certain time based on the orbit of the initial moment. The proper satellite radiometric calibration and calibration orbit prediction process are introduced briefly. On the basis of the research of the calibration space position design method and the radiative transfer model, an orbit prediction method for proper satellite radiometric calibration is proposed to select the appropriate calibration arc for the remote sensor and to predict the orbit information of the proper satellite and the remote sensor. By analyzing the orbit constraint of the proper satellite calibration, the GF-1solar synchronous orbit is chose as the proper satellite orbit in order to simulate the calibration visible durance for different satellites to be calibrated. The results of simulation and analysis provide the basis for the improvement of the radiometric calibration accuracy of the satellite remote sensor, which lays the foundation for the high precision and high frequency radiometric calibration.
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Independent Orbiter Assessment (IOA): Analysis of the active thermal control subsystem
NASA Technical Reports Server (NTRS)
Sinclair, S. K.; Parkman, W. E.
1987-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical (PCIs) items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The independent analysis results corresponding to the Orbiter Active Thermal Control Subsystem (ATCS) are documented. The major purpose of the ATCS is to remove the heat, generated during normal Shuttle operations from the Orbiter systems and subsystems. The four major components of the ATCS contributing to the heat removal are: Freon Coolant Loops; Radiator and Flow Control Assembly; Flash Evaporator System; and Ammonia Boiler System. In order to perform the analysis, the IOA process utilized available ATCS hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode. Of the 310 failure modes analyzed, 101 were determined to be PCIs.
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NASA Technical Reports Server (NTRS)
Patton, Jeff A.
1986-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Electrical Power Distribution and Control (EPD and C)/Electrical Power Generation (EPG) hardware. The EPD and C/EPG hardware is required for performing critical functions of cryogenic reactant storage, electrical power generation and product water distribution in the Orbiter. Specifically, the EPD and C/EPG hardware consists of the following components: Power Section Assembly (PSA); Reactant Control Subsystem (RCS); Thermal Control Subsystem (TCS); Water Removal Subsystem (WRS); and Power Reactant Storage and Distribution System (PRSDS). The IOA analysis process utilized available EPD and C/EPG hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode.
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James Webb Space Telescope Orbit Determination Analysis
NASA Technical Reports Server (NTRS)
Yoon, Sungpil; Rosales, Jose; Richon, Karen
2014-01-01
The James Webb Space Telescope (JWST) is designed to study and answer fundamental astrophysical questions from an orbit about the Sun-Earth/Moon L2 libration point, 1.5 million km away from Earth. This paper describes the results of an orbit determination (OD) analysis of the JWST mission emphasizing the challenges specific to this mission in various mission phases. Three mid-course correction (MCC) maneuvers during launch and early orbit phase and transfer orbit phase are required for the spacecraft to reach L2. These three MCC maneuvers are MCC-1a at Launch+12 hours, MCC-1b at L+2.5 days and MCC-2 at L+30 days. Accurate OD solutions are needed to support MCC maneuver planning. A preliminary analysis shows that OD performance with the given assumptions is adequate to support MCC maneuver planning. During the nominal science operations phase, the mission requires better than 2 cm/sec velocity estimation performance to support stationkeeping maneuver planning. The major challenge to accurate JWST OD during the nominal science phase results from the unusually large solar radiation pressure force acting on the huge sunshield. Other challenges are stationkeeping maneuvers at 21-day intervals to keep JWST in orbit around L2, frequent attitude reorientations to align the JWST telescope with its targets and frequent maneuvers to unload momentum accumulated in the reaction wheels. Monte Carlo analysis shows that the proposed OD approach can produce solutions that meet the mission requirements.
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Independent Orbiter Assessment (IOA): Analysis of the orbiter main propulsion system
NASA Technical Reports Server (NTRS)
Mcnicoll, W. J.; Mcneely, M.; Holden, K. A.; Emmons, T. E.; Lowery, H. J.
1987-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items (PCIs). To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The independent analysis results for the Orbiter Main Propulsion System (MPS) hardware are documented. The Orbiter MPS consists of two subsystems: the Propellant Management Subsystem (PMS) and the Helium Subsystem. The PMS is a system of manifolds, distribution lines and valves by which the liquid propellants pass from the External Tank (ET) to the Space Shuttle Main Engines (SSMEs) and gaseous propellants pass from the SSMEs to the ET. The Helium Subsystem consists of a series of helium supply tanks and their associated regulators, check valves, distribution lines, and control valves. The Helium Subsystem supplies helium that is used within the SSMEs for inflight purges and provides pressure for actuation of SSME valves during emergency pneumatic shutdowns. The balance of the helium is used to provide pressure to operate the pneumatically actuated valves within the PMS. Each component was evaluated and analyzed for possible failure modes and effects. Criticalities were assigned based on the worst possible effect of each failure mode. Of the 690 failure modes analyzed, 349 were determined to be PCIs.
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NASA Technical Reports Server (NTRS)
Evans, F. A.
1978-01-01
Space shuttle orbiter/IUS alignment transfer was evaluated. Although the orbiter alignment accuracy was originally believed to be the major contributor to the overall alignment transfer error, it was shown that orbiter alignment accuracy is not a factor affecting IUS alignment accuracy, if certain procedures are followed. Results are reported of alignment transfer accuracy analysis.
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Independent Orbiter Assessment (IOA): Analysis of the Orbiter Experiment (OEX) subsystem
NASA Technical Reports Server (NTRS)
Compton, J. M.
1987-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Experiments hardware. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode. The Orbiter Experiments (OEX) Program consists of a multiple set of experiments for the purpose of gathering environmental and aerodynamic data to develop more accurate ground models for Shuttle performance and to facilitate the design of future spacecraft. This assessment only addresses currently manifested experiments and their support systems. Specifically this list consists of: Shuttle Entry Air Data System (SEADS); Shuttle Upper Atmosphere Mass Spectrometer (SUMS); Forward Fuselage Support System for OEX (FFSSO); Shuttle Infrared Laced Temperature Sensor (SILTS); Aerodynamic Coefficient Identification Package (ACIP); and Support System for OEX (SSO). There are only two potential critical items for the OEX, since the experiments only gather data for analysis post mission and are totally independent systems except for power. Failure of any experiment component usually only causes a loss of experiment data and in no way jeopardizes the crew or mission.
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Advanced space system analysis software. Technical, user, and programmer guide
NASA Technical Reports Server (NTRS)
Farrell, C. E.; Zimbelman, H. F.
1981-01-01
The LASS computer program provides a tool for interactive preliminary and conceptual design of LSS. Eight program modules were developed, including four automated model geometry generators, an associated mass properties module, an appendage synthesizer module, an rf analysis module, and an orbital transfer analysis module. The existing rigid body controls analysis module was modified to permit analysis of effects of solar pressure on orbital performance. A description of each module, user instructions, and programmer information are included.
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NASA Technical Reports Server (NTRS)
Ericsson, L. E.; Reding, J. P.
1976-01-01
An analysis of the steady and unsteady aerodynamics of the space shuttle orbiter has been performed. It is shown that slender wing theory can be modified to account for the effect of Mach number and leading edge roundness on both attached and separated flow loads. The orbiter unsteady aerodynamics can be computed by defining two equivalent slender wings, one for attached flow loads and another for the vortex-induced loads. It is found that the orbiter is in the transonic speed region subject to vortex-shock-boundary layer interactions that cause highly nonlinear or discontinuous load changes which can endanger the structural integrity of the orbiter wing and possibly cause snap roll problems. It is presently impossible to simulate these interactions in a wind tunnel test even in the static case. Thus, a well planned combined analytic and experimental approach is needed to solve the problem.
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Hydrostar Thermal and Structural Deformation Analyses of Antenna Array Concept
NASA Technical Reports Server (NTRS)
Amundsen, Ruth M.; Hope, Drew J.
1998-01-01
The proposed Hydrostar mission used a large orbiting antenna array to demonstrate synthetic aperture technology in space while obtaining global soil moisture data. In order to produce accurate data, the array was required to remain as close as possible to its perfectly aligned placement while undergoing the mechanical and thermal stresses induced by orbital changes. Thermal and structural analyses for a design concept of this antenna array were performed. The thermal analysis included orbital radiation calculations, as well as parametric studies of orbit altitude, material properties and coating types. The thermal results included predicted thermal distributions over the array for several cases. The structural analysis provided thermally-driven deflections based on these cases, as well as based on a 1-g inertial load. In order to minimize the deflections of the array in orbit, the use of XN70, a carbon-reinforced polycyanate composite, was recommended.
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Multi-Body Orbit Architectures for Lunar South Pole Coverage
NASA Technical Reports Server (NTRS)
Grebow, D. J.; Ozimek, M. T.; Howell, K. C.; Folta, D. C.
2006-01-01
A potential ground station at the lunar south pole has prompted studies of orbit architectures that ensure adequate coverage. Constant communications can be achieved with two spacecraft in different combinations of Earth-Moon libration point orbits. Halo and vertical families, as well as other orbits near L1 and L2 are considered. The investigation includes detailed results using nine different orbits with periods ranging from 7 to 16 days. Natural solutions are generated in a full ephemeris model, including solar perturbations. A preliminary station-keeping analysis is also completed.
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NASA Technical Reports Server (NTRS)
1976-01-01
Force and moment data were obtained on each vehicle both mated and separated. The investigation included the effects of orbiter incidence, orbiter tail cone, orbiter strut fairings, elevon, and body flap settings. Analysis of the data indicated the 747 is suitable as a carrier of the orbiter in both the ALT launch and ferry mode. The effect of configuration changes on drag and stability was determined.
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Stochastic Analysis of Orbital Lifetimes of Spacecraft
NASA Technical Reports Server (NTRS)
Sasamoto, Washito; Goodliff, Kandyce; Cornelius, David
2008-01-01
A document discusses (1) a Monte-Carlo-based methodology for probabilistic prediction and analysis of orbital lifetimes of spacecraft and (2) Orbital Lifetime Monte Carlo (OLMC)--a Fortran computer program, consisting of a previously developed long-term orbit-propagator integrated with a Monte Carlo engine. OLMC enables modeling of variances of key physical parameters that affect orbital lifetimes through the use of probability distributions. These parameters include altitude, speed, and flight-path angle at insertion into orbit; solar flux; and launch delays. The products of OLMC are predicted lifetimes (durations above specified minimum altitudes) for the number of user-specified cases. Histograms generated from such predictions can be used to determine the probabilities that spacecraft will satisfy lifetime requirements. The document discusses uncertainties that affect modeling of orbital lifetimes. Issues of repeatability, smoothness of distributions, and code run time are considered for the purpose of establishing values of code-specific parameters and number of Monte Carlo runs. Results from test cases are interpreted as demonstrating that solar-flux predictions are primary sources of variations in predicted lifetimes. Therefore, it is concluded, multiple sets of predictions should be utilized to fully characterize the lifetime range of a spacecraft.
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Numerical Analysis of Orbital Perturbation Effects on Inclined Geosynchronous SAR
Dong, Xichao; Hu, Cheng; Long, Teng; Li, Yuanhao
2016-01-01
The geosynchronous synthetic aperture radar (GEO SAR) is susceptible to orbit perturbations, leading to orbit drifts and variations. The influences behave very differently from those in low Earth orbit (LEO) SAR. In this paper, the impacts of perturbations on GEO SAR orbital elements are modelled based on the perturbed dynamic equations, and then, the focusing is analyzed theoretically and numerically by using the Systems Tool Kit (STK) software. The accurate GEO SAR slant range histories can be calculated according to the perturbed orbit positions in STK. The perturbed slant range errors are mainly the first and second derivatives, leading to image drifts and defocusing. Simulations of the point target imaging are performed to validate the aforementioned analysis. In the GEO SAR with an inclination of 53° and an argument of perigee of 90°, the Doppler parameters and the integration time are different and dependent on the geometry configurations. Thus, the influences are varying at different orbit positions: at the equator, the first-order phase errors should be mainly considered; at the perigee and apogee, the second-order phase errors should be mainly considered; at other positions, first-order and second-order exist simultaneously. PMID:27598168
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Subsatellite Orbital Analysis Program (SOAP) user's guide
NASA Astrophysics Data System (ADS)
Castle, K. G.; Voss, J. M.; Gibson, J. S.
1981-07-01
The features and use of the subsatellite operational analysis are examined. The model simulates several Earth-orbiting vehicles, their pilots, control systems, and interaction with the environment. The use of the program, input and output capabilities, executive structures, and properties of the vehicles and environmental effects which it models are described.
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Subsatellite Orbital Analysis Program (SOAP) user's guide
NASA Technical Reports Server (NTRS)
Castle, K. G.; Voss, J. M.; Gibson, J. S.
1981-01-01
The features and use of the subsatellite operational analysis are examined. The model simulates several Earth-orbiting vehicles, their pilots, control systems, and interaction with the environment. The use of the program, input and output capabilities, executive structures, and properties of the vehicles and environmental effects which it models are described.
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Weight-lattice discretization of Weyl-orbit functions
NASA Astrophysics Data System (ADS)
Hrivnák, Jiří; Walton, Mark A.
2016-08-01
Weyl-orbit functions have been defined for each simple Lie algebra, and permit Fourier-like analysis on the fundamental region of the corresponding affine Weyl group. They have also been discretized, using a refinement of the coweight lattice, so that digitized data on the fundamental region can be Fourier-analyzed. The discretized orbit function has arguments that are redundant if related by the affine Weyl group, while its labels, the Weyl-orbit representatives, invoke the dual affine Weyl group. Here we discretize the orbit functions in a novel way, by using the weight lattice. A cleaner theory results with symmetry between the arguments and labels of the discretized orbit functions. Orthogonality of the new discretized orbit functions is proved, and leads to the construction of unitary, symmetric matrices with Weyl-orbit-valued elements. For one type of orbit function, the matrix coincides with the Kac-Peterson modular S matrix, important for Wess-Zumino-Novikov-Witten conformal field theory.
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International Space Station Passive Thermal Control System Analysis, Top Ten Lessons-Learned
NASA Technical Reports Server (NTRS)
Iovine, John
2011-01-01
The International Space Station (ISS) has been on-orbit for over 10 years, and there have been numerous technical challenges along the way from design to assembly to on-orbit anomalies and repairs. The Passive Thermal Control System (PTCS) management team has been a key player in successfully dealing with these challenges. The PTCS team performs thermal analysis in support of design and verification, launch and assembly constraints, integration, sustaining engineering, failure response, and model validation. This analysis is a significant body of work and provides a unique opportunity to compile a wealth of real world engineering and analysis knowledge and the corresponding lessons-learned. The analysis lessons encompass the full life cycle of flight hardware from design to on-orbit performance and sustaining engineering. These lessons can provide significant insight for new projects and programs. Key areas to be presented include thermal model fidelity, verification methods, analysis uncertainty, and operations support.
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NASA Technical Reports Server (NTRS)
Murphy, Douglas G.; Qu, Min; Salas, Andrea O.
2006-01-01
The NASA Integrated Modeling and Simulation (IM&S) project aims to develop a collaborative engineering system to include distributed analysis, integrated tools, and web-enabled graphics. Engineers on the IM&S team were tasked with applying IM&S capabilities to an orbital mechanics analysis for a lunar mission study. An interactive lunar globe was created to show 7 landing sites, contour lines depicting the energy required to reach a given site, and the optimal lunar orbit orientation to meet the mission constraints. Activation of the lunar globe rotation shows the change of the angle between the landing site latitude and the orbit plane. A heads-up-display was used to embed straightforward interface elements.
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Earth recovery mode analysis for a Martian sample return mission
NASA Technical Reports Server (NTRS)
Green, J. P.
1978-01-01
The analysis has concerned itself with evaluating alternative methods of recovering a sample module from a trans-earth trajectory originating in the vicinity of Mars. The major modes evaluated are: (1) direct atmospheric entry from trans-earth trajectory; (2) earth orbit insertion by retropropulsion; and (3) atmospheric braking to a capture orbit. In addition, the question of guided vs. unguided entry vehicles was considered, as well as alternative methods of recovery after orbit insertion for modes (2) and (3). A summary of results and conclusions is presented. Analytical results for aerodynamic and propulsive maneuvering vehicles are discussed. System performance requirements and alternatives for inertial systems implementation are also discussed. Orbital recovery operations and further studies required to resolve the recovery mode issue are described.
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Hypersonic vehicle control law development using H(infinity) and micron-synthesis
NASA Technical Reports Server (NTRS)
Gregory, Irene M.; Mcminn, John D.; Shaughnessy, John D.; Chowdhry, Rajiv S.
1993-01-01
Hypersonic vehicle control law development using H(infinity) and mu-synthesis is discussed. Airbreathing SSTO vehicles has a mutli-faceted mission that includes orbital operations, as well as re-entry and descent culminating in horizontal landing. However, the most challenging part of the operations is the ascent to orbit. The airbreathing propulsion requires lengthy atmospheric flight that may last as long as 30 minutes and take the vehicle half way around the globe. The vehicles's ascent is characterized by tight payload to orbit margins which translate into minimum fuel orbit as the performance criteria. Issues discussed include: SSTO airbreathing vehicle issues; control system performance requirements; robust control law framework; H(infinity) controller frequency analysis; and mu controller frequency analysis.
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Independent Orbiter Assessment (IOA): Assessment of the extravehicular mobility unit, volume 2
NASA Technical Reports Server (NTRS)
Raffaelli, Gary G.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort performed an independent analysis of the Extravehicular Mobility Unit (EMU) hardware and system, generating draft failure modes criticalities and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The IOA results were then compared to the most recent proposed Post 51-L NASA FMEA/CIL baseline. A resolution of each discrepancy from the comparison was provided through additional analysis as required. This report documents the results of that comparison for the Orbiter EMU hardware. Volume 2 continues the presentation of IOA analysis worksheets and contains the potential critical items list and NASA FMEA to IOA worksheet cross references and recommendations.
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NASA Technical Reports Server (NTRS)
Kofal, Allen E.
1987-01-01
The mission and system requirements for the concept definition and system analysis of the Orbital Transfer Vehicle (OTV) are established. The requirements set forth constitute the single authority for the selection, evaluation, and optimization of the technical performance and design of the OTV. This requirements document forms the basis for the Ground and Space Based OTV concept definition analyses and establishes the physical, functional, performance and design relationships to STS, Space Station, Orbital Maneuvering Vehicle (OMV), and payloads.
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Space Station communications system design and analysis
NASA Technical Reports Server (NTRS)
Ratliff, J. E.
1986-01-01
Attention is given to the methodologies currently being used as the framework within which the NASA Space Station's communications system is to be designed and analyzed. A key aspect of the CAD/analysis system being employed is its potential growth in size and capabilities, since Space Station design requirements will continue to be defined and modified. The Space Station is expected to furnish communications between itself and astronauts on EVA, Orbital Maneuvering Vehicles, Orbital Transfer Vehicles, Space Shuttle orbiters, free-flying spacecraft, coorbiting platforms, and the Space Shuttle's own Mobile Service Center.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Afroz, Ziya; Zulkarnain,; Ahmad, Afaq, E-mail: afaqahmad3@gmail.com
2016-05-23
DFT and TD-DFT studies of o-phenylenediamine (PDA), 3,5-dinitrosalicylic acid (DNSA) and their charge transfer complex have been carried out at B3LYP/6-311G(d,p) level of theory. Molecular geometry and various other molecular properties like natural atomic charges, ionization potential, electron affinity, band gap, natural bond orbital (NBO) and frontier molecular analysis have been presented at same level of theory. Frontier molecular orbital and natural bond orbital analysis show the charge delocalization from PDA to DNSA.
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Solar Radiation Pressure Binning for the Geosynchronous Orbit
NASA Technical Reports Server (NTRS)
Hejduk, M. D.; Ghrist, R. W.
2011-01-01
Orbital maintenance parameters for individual satellites or groups of satellites have traditionally been set by examining orbital parameters alone, such as through apogee and perigee height binning; this approach ignored the other factors that governed an individual satellite's susceptibility to non-conservative forces. In the atmospheric drag regime, this problem has been addressed by the introduction of the "energy dissipation rate," a quantity that represents the amount of energy being removed from the orbit; such an approach is able to consider both atmospheric density and satellite frontal area characteristics and thus serve as a mechanism for binning satellites of similar behavior. The geo-synchronous orbit (of broader definition than the geostationary orbit -- here taken to be from 1300 to 1800 minutes in orbital period) is not affected by drag; rather, its principal non-conservative force is that of solar radiation pressure -- the momentum imparted to the satellite by solar radiometric energy. While this perturbation is solved for as part of the orbit determination update, no binning or division scheme, analogous to the drag regime, has been developed for the geo-synchronous orbit. The present analysis has begun such an effort by examining the behavior of geosynchronous rocket bodies and non-stabilized payloads as a function of solar radiation pressure susceptibility. A preliminary examination of binning techniques used in the drag regime gives initial guidance regarding the criteria for useful bin divisions. Applying these criteria to the object type, solar radiation pressure, and resultant state vector accuracy for the analyzed dataset, a single division of "large" satellites into two bins for the purposes of setting related sensor tasking and orbit determination (OD) controls is suggested. When an accompanying analysis of high area-to-mass objects is complete, a full set of binning recommendations for the geosynchronous orbit will be available.
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Dynamical Analysis of the Circumprimary Planet in the Eccentric Binary System HD 59686
NASA Astrophysics Data System (ADS)
Trifonov, Trifon; Lee, Man Hoi; Reffert, Sabine; Quirrenbach, Andreas
2018-04-01
We present a detailed orbital and stability analysis of the HD 59686 binary-star planet system. HD 59686 is a single-lined, moderately close (a B = 13.6 au) eccentric (e B = 0.73) binary, where the primary is an evolved K giant with mass M = 1.9 M ⊙ and the secondary is a star with a minimum mass of m B = 0.53 M ⊙. Additionally, on the basis of precise radial velocity (RV) data, a Jovian planet with a minimum mass of m p = 7 M Jup, orbiting the primary on a nearly circular S-type orbit with e p = 0.05 and a p = 1.09 au, has recently been announced. We investigate large sets of orbital fits consistent with HD 59686's RV data by applying bootstrap and systematic grid search techniques coupled with self-consistent dynamical fitting. We perform long-term dynamical integrations of these fits to constrain the permitted orbital configurations. We find that if the binary and the planet in this system have prograde and aligned coplanar orbits, there are narrow regions of stable orbital solutions locked in a secular apsidal alignment with the angle between the periapses, Δω, librating about 0°. We also test a large number of mutually inclined dynamical models in an attempt to constrain the three-dimensional orbital architecture. We find that for nearly coplanar and retrograde orbits with mutual inclination 145° ≲ Δi ≤ 180°, the system is fully stable for a large range of orbital solutions.
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Orbit design and optimization based on global telecommunication performance metrics
NASA Technical Reports Server (NTRS)
Lee, Seungwon; Lee, Charles H.; Kerridge, Stuart; Cheung, Kar-Ming; Edwards, Charles D.
2006-01-01
The orbit selection of telecommunications orbiters is one of the critical design processes and should be guided by global telecom performance metrics and mission-specific constraints. In order to aid the orbit selection, we have coupled the Telecom Orbit Analysis and Simulation Tool (TOAST) with genetic optimization algorithms. As a demonstration, we have applied the developed tool to select an optimal orbit for general Mars telecommunications orbiters with the constraint of being a frozen orbit. While a typical optimization goal is to minimize tele-communications down time, several relevant performance metrics are examined: 1) area-weighted average gap time, 2) global maximum of local maximum gap time, 3) global maximum of local minimum gap time. Optimal solutions are found with each of the metrics. Common and different features among the optimal solutions as well as the advantage and disadvantage of each metric are presented. The optimal solutions are compared with several candidate orbits that were considered during the development of Mars Telecommunications Orbiter.
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NASA Technical Reports Server (NTRS)
Miller, Joshua E.
2016-01-01
Orbital debris in the millimeter size range can pose a hazard to current and planned spacecraft due to the high relative impact speeds in Earth orbit. Fortunately, orbital debris has a relatively short life at lower altitudes due to atmospheric effects; however, at higher altitudes orbital debris can survive much longer and has resulted in a band of high flux around 700 to 1,500 km above the surface of the Earth. While large orbital debris objects are tracked via ground based observation, little information can be gathered about small particles except by returned surfaces, which until the Orion Exploration Flight Test number one (EFT-1), has only been possible for lower altitudes (400 to 500 km). The EFT-1 crew module backshell, which used a porous, ceramic tile system with surface coatings, has been inspected post-flight for potential micrometeoroid and orbital debris (MMOD) damage. This paper describes the pre- and post-flight activities of inspection, identification and analysis of six candidate MMOD impact craters from the EFT-1 mission.
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NASA Astrophysics Data System (ADS)
Gonçalves, L. D.; Rocco, E. M.; de Moraes, R. V.
2013-10-01
A study evaluating the influence due to the lunar gravitational potential, modeled by spherical harmonics, on the gravity acceleration is accomplished according to the model presented in Konopliv (2001). This model provides the components x, y and z for the gravity acceleration at each moment of time along the artificial satellite orbit and it enables to consider the spherical harmonic degree and order up to100. Through a comparison between the gravity acceleration from a central field and the gravity acceleration provided by Konopliv's model, it is obtained the disturbing velocity increment applied to the vehicle. Then, through the inverse problem, the Keplerian elements of perturbed orbit of the satellite are calculated allowing the orbital motion analysis. Transfer maneuvers and orbital correction of lunar satellites are simulated considering the disturbance due to non-uniform gravitational potential of the Moon, utilizing continuous thrust and trajectory control in closed loop. The simulations are performed using the Spacecraft Trajectory Simulator-STRS, Rocco (2008), which evaluate the behavior of the orbital elements, fuel consumption and thrust applied to the satellite over the time.
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Simulation and analyses of the aeroassist flight experiment attitude update method
NASA Technical Reports Server (NTRS)
Carpenter, J. R.
1991-01-01
A method which will be used to update the alignment of the Aeroassist Flight Experiment's Inertial Measuring Unit is simulated and analyzed. This method, the Star Line Maneuver, uses measurements from the Space Shuttle Orbiter star trackers along with an extended Kalman filter to estimate a correction to the attitude quaternion maintained by an Inertial Measuring Unit in the Orbiter's payload bay. This quaternion is corrupted by on-orbit bending of the Orbiter payload bay with respect to the Orbiter navigation base, which is incorporated into the payload quaternion when it is initialized via a direct transfer of the Orbiter attitude state. The method of updating this quaternion is examined through verification of baseline cases and Monte Carlo analysis using a simplified simulation, The simulation uses nominal state dynamics and measurement models from the Kalman filter as its real world models, and is programmed on Microvax minicomputer using Matlab, and interactive matrix analysis tool. Results are presented which confirm and augment previous performance studies, thereby enhancing confidence in the Star Line Maneuver design methodology.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Li, Jian; Torres, Diego F.; Zhang, Shu
2014-04-10
We present an INTEGRAL spectral analysis in the orbital/superorbital phase space of LS I +61°303. A hard X-ray spectrum with no cutoff is observed at all orbital/superorbital phases. The hard X-ray index is found to be uncorrelated with the radio index (non-simultaneously) measured at the same orbital and superorbital phases. In particular, the absence of an X-ray spectrum softening during periods of negative radio index does not favor a simple interpretation of the radio index variations in terms of a microquasar's changes of state. We uncover hints of superorbital variability in the hard X-ray flux, in phase with the superorbitalmore » modulation in soft X-rays. An orbital phase drift of the radio peak flux and index along the superorbital period is observed in the radio data. We explore its influence on a previously reported double-peak structure of a radio orbital light curve, and present it as a plausible explanation.« less
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Access to Mars from Earth-Moon Libration Point Orbits:. [Manifold and Direct Options
NASA Technical Reports Server (NTRS)
Kakoi, Masaki; Howell, Kathleen C.; Folta, David
2014-01-01
This investigation is focused specifically on transfers from Earth-Moon L(sub 1)/L(sub 2) libration point orbits to Mars. Initially, the analysis is based in the circular restricted three-body problem to utilize the framework of the invariant manifolds. Various departure scenarios are compared, including arcs that leverage manifolds associated with the Sun-Earth L(sub 2) orbits as well as non-manifold trajectories. For the manifold options, ballistic transfers from Earth-Moon L(sub 2) libration point orbits to Sun-Earth L(sub 1)/L(sub 2) halo orbits are first computed. This autonomous procedure applies to both departure and arrival between the Earth-Moon and Sun-Earth systems. Departure times in the lunar cycle, amplitudes and types of libration point orbits, manifold selection, and the orientation/location of the surface of section all contribute to produce a variety of options. As the destination planet, the ephemeris position for Mars is employed throughout the analysis. The complete transfer is transitioned to the ephemeris model after the initial design phase. Results for multiple departure/arrival scenarios are compared.
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NASA Technical Reports Server (NTRS)
Sease, Brad
2017-01-01
The Wide Field Infrared Survey Telescope is a 2.4-meter telescope planned for launch to the Sun-Earth L2 point in 2026. This paper details a preliminary study of the achievable accuracy for WFIRST from ground-based orbit determination routines. The analysis here is divided into two segments. First, a linear covariance analysis of early mission and routine operations provides an estimate of the tracking schedule required to meet mission requirements. Second, a simulated operations scenario gives insight into the expected behavior of a daily Extended Kalman Filter orbit estimate over the first mission year given a variety of potential momentum unloading schemes.
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NASA Technical Reports Server (NTRS)
Sease, Bradley; Myers, Jessica; Lorah, John; Webster, Cassandra
2017-01-01
The Wide Field Infrared Survey Telescope is a 2.4-meter telescope planned for launch to the Sun-Earth L2 point in 2026. This paper details a preliminary study of the achievable accuracy for WFIRST from ground-based orbit determination routines. The analysis here is divided into two segments. First, a linear covariance analysis of early mission and routine operations provides an estimate of the tracking schedule required to meet mission requirements. Second, a simulated operations'' scenario gives insight into the expected behavior of a daily Extended Kalman Filter orbit estimate over the first mission year given a variety of potential momentum unloading schemes.
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Flexible Macroblock Ordering for Context-Aware Ultrasound Video Transmission over Mobile WiMAX
Martini, Maria G.; Hewage, Chaminda T. E. R.
2010-01-01
The most recent network technologies are enabling a variety of new applications, thanks to the provision of increased bandwidth and better management of Quality of Service. Nevertheless, telemedical services involving multimedia data are still lagging behind, due to the concern of the end users, that is, clinicians and also patients, about the low quality provided. Indeed, emerging network technologies should be appropriately exploited by designing the transmission strategy focusing on quality provision for end users. Stemming from this principle, we propose here a context-aware transmission strategy for medical video transmission over WiMAX systems. Context, in terms of regions of interest (ROI) in a specific session, is taken into account for the identification of multiple regions of interest, and compression/transmission strategies are tailored to such context information. We present a methodology based on H.264 medical video compression and Flexible Macroblock Ordering (FMO) for ROI identification. Two different unequal error protection methodologies, providing higher protection to the most diagnostically relevant data, are presented. PMID:20827292
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Redox Conditions Affect Ultrafast Exciton Transport in Photosynthetic Pigment-Protein Complexes.
Allodi, Marco A; Otto, John P; Sohail, Sara H; Saer, Rafael G; Wood, Ryan E; Rolczynski, Brian S; Massey, Sara C; Ting, Po-Chieh; Blankenship, Robert E; Engel, Gregory S
2018-01-04
Pigment-protein complexes in photosynthetic antennae can suffer oxidative damage from reactive oxygen species generated during solar light harvesting. How the redox environment of a pigment-protein complex affects energy transport on the ultrafast light-harvesting time scale remains poorly understood. Using two-dimensional electronic spectroscopy, we observe differences in femtosecond energy-transfer processes in the Fenna-Matthews-Olson (FMO) antenna complex under different redox conditions. We attribute these differences in the ultrafast dynamics to changes to the system-bath coupling around specific chromophores, and we identify a highly conserved tyrosine/tryptophan chain near the chromophores showing the largest changes. We discuss how the mechanism of tyrosine/tryptophan chain oxidation may contribute to these differences in ultrafast dynamics that can moderate energy transfer to downstream complexes where reactive oxygen species are formed. These results highlight the importance of redox conditions on the ultrafast transport of energy in photosynthesis. Tailoring the redox environment may enable energy transport engineering in synthetic light-harvesting systems.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Schulze, Jan; Kühn, Oliver, E-mail: oliver.kuehn@uni-rostock.de; Shibl, Mohamed F., E-mail: mfshibl@qu.edu.qa
2016-05-14
The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson complex. This includes a seven- and an eight-site model with 518 and 592 harmonic vibrational modes, respectively. The coupling between local electronic transitions and vibrations is described within the Huang-Rhys model using parameters that are obtained by discretization of an experimental spectral density. Different pathways of excitation energy flow are analyzed in terms of the reduced one-exciton density matrix, focussing on the role of vibrational and vibronic excitations. Distinct features due to both competing time scales of vibrational and exciton motionmore » and vibronically assisted transfer are observed. The question of the effect of initial state preparation is addressed by comparing the case of an instantaneous Franck-Condon excitation at a single site with that of a laser field excitation.« less
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2015-01-01
Analyzing the literature resources used in our previous reports, we calculated the fractions of the oxidoreductase enzymes FMO (microsomal flavin-containing monooxygenase), AKR (aldo-keto reductase), MAO (monoamine oxidase), and cytochrome P450 participating in metabolic reactions. The calculations show that the fractions of P450s involved in the metabolism of all chemicals (general chemicals, natural, and physiological compounds, and drugs) are rather consistent in the findings that >90% of enzymatic reactions are catalyzed by P450s. Regarding drug metabolism, three-fourths of the human P450 reactions can be accounted for by a set of five P450s: 1A2, 2C9, 2C19, 2D6, and 3A4, and the largest fraction of the P450 reactions is catalyzed by P450 3A enzymes. P450 3A4 participation in metabolic reactions of drugs varied from 13% for general chemicals to 27% for drugs. PMID:25485457
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NASA Astrophysics Data System (ADS)
Maiuri, Margherita; Ostroumov, Evgeny E.; Saer, Rafael G.; Blankenship, Robert E.; Scholes, Gregory D.
2018-02-01
Femtosecond pulsed excitation of light-harvesting complexes creates oscillatory features in their response. This phenomenon has inspired a large body of work aimed at uncovering the origin of the coherent beatings and possible implications for function. Here we exploit site-directed mutagenesis to change the excitonic level structure in Fenna-Matthews-Olson (FMO) complexes and compare the coherences using broadband pump-probe spectroscopy. Our experiments detect two oscillation frequencies with dephasing on a picosecond timescale—both at 77 K and at room temperature. By studying these coherences with selective excitation pump-probe experiments, where pump excitation is in resonance only with the lowest excitonic state, we show that the key contributions to these oscillations stem from ground-state vibrational wavepackets. These experiments explicitly show that the coherences—although in the ground electronic state—can be probed at the absorption resonances of other bacteriochlorophyll molecules because of delocalization of the electronic excitation over several chromophores.
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NASA Technical Reports Server (NTRS)
Zalesak, J.
1975-01-01
A dynamic substructuring analysis, utilizing the component modes technique, of the 1/8 scale space shuttle orbiter finite element model is presented. The analysis was accomplished in 3 phases, using NASTRAN RIGID FORMAT 3, with appropriate Alters, on the IBM 360-370. The orbiter was divided into 5 substructures, each of which was reduced to interface degrees of freedom and generalized normal modes. The reduced substructures were coupled to yield the first 23 symmetric free-free orbiter modes, and the eigenvectors in the original grid point degree of freedom lineup were recovered. A comparison was made with an analysis which was performed with the same model using the direct coordinate elimination approach. Eigenvalues were extracted using the inverse power method.
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NASA Astrophysics Data System (ADS)
Borah, Mukunda Madhab; Devi, Th. Gomti
2018-06-01
The vibrational spectral analysis of Serotonin and its dimer were carried out using the Fourier Transform Infrared (FTIR) and Raman techniques. The equilibrium geometrical parameters, harmonic vibrational wavenumbers, Frontier orbitals, Mulliken atomic charges, Natural Bond orbitals, first order hyperpolarizability and some optimized energy parameters were computed by density functional theory with 6-31G(d,p) basis set. The detailed analysis of the vibrational spectra have been carried out by computing Potential Energy Distribution (PED, %) with the help of Vibrational Energy Distribution Analysis (VEDA) program. The second order delocalization energies E(2) confirms the occurrence of intramolecular Charge Transfer (ICT) within the molecule. The computed wavenumbers of Serotonin monomer and dimer were found in good agreement with the experimental Raman and IR values.
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NASA Technical Reports Server (NTRS)
Kuhn, A. E.
1975-01-01
A dispersion analysis considering 3 sigma uncertainties (or perturbations) in platform, vehicle, and environmental parameters was performed for the baseline reference mission (BRM) 1 of the space shuttle orbiter. The dispersion analysis is based on the nominal trajectory for the BRM 1. State vector and performance dispersions (or variations) which result from the indicated 3 sigma uncertainties were studied. The dispersions were determined at major mission events and fixed times from lift-off (time slices) and the results will be used to evaluate the capability of the vehicle to perform the mission within a 3 sigma level of confidence and to determine flight performance reserves. A computer program is given that was used for dynamic flight simulations of the space shuttle orbiter.
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NASA Technical Reports Server (NTRS)
Schmeckpeper, K. R.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA first completed an analysis of the Electrical Power Distribution and Control (EPD and C) hardware, generating draft failure modes and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The IOA results were then compared to the NASA FMEA/CIL baseline with proposed Post 51-L updates included. A resolution of each discrepancy from the comparison is provided through additional analysis as required. This report documents the results of that comparison for the Orbiter EPD and C hardware. Volume 2 continues the presentation of IOA worksheets.
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NASA Technical Reports Server (NTRS)
Wells, W. C.; Sullivan, R. J.
1973-01-01
A preliminary analysis of the important aspects of missions orbiting the planet Saturn is provided. Orbital missions to Saturn is given serious consideration for the 1980's, or after flybys by Pioneer 10/G and Mariner Jupiter-Saturn 1977. An attempt is made to characterize Saturn orbiters in detail so that comparisons with Jupiter missions can be made. The scientific objectives of Saturn exploration are grouped under four topics: (1) the atmosphere, (2) the magnetosphere, (3) the rings, and (4) the satellites.
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Hypersonic Navier Stokes Comparisons to Orbiter Flight Data
NASA Technical Reports Server (NTRS)
Campbell, Charles H.; Nompelis, Ioannis; Candler, Graham; Barnhart, Michael; Yoon, Seokkwan
2009-01-01
Hypersonic chemical nonequilibrium simulations of low earth orbit entry flow fields are becoming increasingly commonplace as software and computational capabilities become more capable. However, development of robust and accurate software to model these environments will always encounter a significant barrier in developing a suite of high quality calibration cases. The US3D hypersonic nonequilibrium Navier Stokes analysis capability has been favorably compared to a number of wind tunnel test cases. Extension of the calibration basis for this software to Orbiter flight conditions will provide an incremental increase in confidence. As part of the Orbiter Boundary Layer Transition Flight Experiment and the Hypersonic Thermodynamic Infrared Measurements project, NASA is performing entry flight testing on the Orbiter to provide valuable aerothermodynamic heating data. An increase in interest related to orbiter entry environments is resulting from this activity. With the advent of this new data, comparisons of the US3D software to the new flight testing data is warranted. This paper will provide information regarding the framework of analyses that will be applied with the US3D analysis tool. In addition, comparisons will be made to entry flight testing data provided by the Orbiter BLT Flight Experiment and HYTHIRM projects. If data from digital scans of the Orbiter windward surface become available, simulations will also be performed to characterize the difference in surface heating between the CAD reference OML and the digitized surface provided by the surface scans.
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Orbit analysis for coastal zone oceanography observations.
NASA Technical Reports Server (NTRS)
Harrison, E. F.; Green, R. N.
1973-01-01
A study has been performed to define the orbital characteristics of a satellite dedicated to monitoring the coastal zones of the United States. The primary area of coverage is the east coast with secondary coverage of the west coast. Since no one orbital inclination fits both coasts, the inclination was determined by the east coast to be 63 deg. This inclination was found to give better coverage of the east coast than either its retrograde counterpart or a sun synchronous orbit. The two coasts require quite different orbits to maximize the coverage. The use of a small propulsive maneuver could be used to compromise the coverage between the two coastlines and change from one type orbit to the other.
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Independent Orbiter Assessment (IOA): Analysis of the DPS subsystem
NASA Technical Reports Server (NTRS)
Lowery, H. J.; Haufler, W. A.; Pietz, K. C.
1986-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis/Critical Items List (FMEA/CIL) is presented. The IOA approach features a top-down analysis of the hardware to independently determine failure modes, criticality, and potential critical items. The independent analysis results corresponding to the Orbiter Data Processing System (DPS) hardware are documented. The DPS hardware is required for performing critical functions of data acquisition, data manipulation, data display, and data transfer throughout the Orbiter. Specifically, the DPS hardware consists of the following components: Multiplexer/Demultiplexer (MDM); General Purpose Computer (GPC); Multifunction CRT Display System (MCDS); Data Buses and Data Bus Couplers (DBC); Data Bus Isolation Amplifiers (DBIA); Mass Memory Unit (MMU); and Engine Interface Unit (EIU). The IOA analysis process utilized available DPS hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode. Due to the extensive redundancy built into the DPS the number of critical items are few. Those identified resulted from premature operation and erroneous output of the GPCs.
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NASA Technical Reports Server (NTRS)
McCurry, J.
1995-01-01
The purpose of the TA-2 contract was to provide advanced launch vehicle concept definition and analysis to assist NASA in the identification of future launch vehicle requirements. Contracted analysis activities included vehicle sizing and performance analysis, subsystem concept definition, propulsion subsystem definition (foreign and domestic), ground operations and facilities analysis, and life cycle cost estimation. This document is part of the final report for the TA-2 contract. The final report consists of three volumes: Volume 1 is the Executive Summary, Volume 2 is Technical Results, and Volume 3 is Program Cost Estimates. The document-at-hand, Volume 1, provides a summary description of the technical activities that were performed over the entire contract duration, covering three distinct launch vehicle definition activities: heavy-lift (300,000 pounds injected mass to low Earth orbit) launch vehicles for the First Lunar Outpost (FLO), medium-lift (50,000-80,000 pounds injected mass to low Earth orbit) launch vehicles, and single-stage-to-orbit (SSTO) launch vehicles (25,000 pounds injected mass to a Space Station orbit).
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NASA Astrophysics Data System (ADS)
Premkumar, S.; Jawahar, A.; Mathavan, T.; Kumara Dhas, M.; Milton Franklin Benial, A.
2015-03-01
The vibrational spectra of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile were recorded using fourier transform-infrared and fourier transform-Raman spectrometer. The optimized structural parameters, vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals, thermodynamic properties, temperature dependence of thermodynamic parameters, first order hyperpolarizability and natural bond orbital calculations of the molecule were performed using the Gaussian 09 program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using the VEDA 4.0 program. The calculated first order hyperpolarizability of ABOBPC molecule was obtained as 6.908 × 10-30 issue, which was 10.5 times greater than urea. The nonlinear optical activity of the molecule was also confirmed by the frontier molecular orbitals and natural bond orbital analysis. The frontier molecular orbitals analysis shows that the lower energy gap of the molecule, which leads to the higher value of first order hyperpolarizability. The natural bond orbital analysis indicates that the nonlinear optical activity of the molecule arises due to the π → π∗ transitions. The Mulliken atomic charge distribution confirms the presence of intramolecular charge transfer within the molecule. The reactive site of the molecule was predicted from the molecular electrostatic potential contour map. The values of thermo dynamic parameters were increasing with increasing temperature.
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NASA Astrophysics Data System (ADS)
Yakovlev, A. B.
2018-05-01
The analysis of the motion of micro-particles with radii of several dozens of nanometers in the Earth's plasmasphere has confirmed that the earlier proved statement about conservation of the form for an orbit of a particle with constant electric charge which moves in superposition of the central gravitational field and the field of a magnetic dipole is true also for the case of a quasi-equilibrium electric charge. For a wide range of altitudes and the sizes of micro-particles other forces that act on the charged grain make considerably smaller impact on its motion. On the basis of numerical simulation it has been shown that for motion in an equatorial plane the field of co-rotation leads to very small monotonous growth of the semimajor axis and an orbit eccentricity, and for not-equatorial orbits there are fluctuations of the semimajor axis, an eccentricity and an inclination of an orbit with the period that considerably exceeds the period of orbital motion. In this paper, on the basis of the analysis of the canonical equations of the motion of a micro-particle in superposition of the central gravitational field and the field of co-rotation the explanation of the time dependences obtained numerically for the basic characteristics of an orbit of a micro-particle is proposed.
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NASA Technical Reports Server (NTRS)
Roberts, Craig; Case, Sara; Reagoso, John; Webster, Cassandra
2015-01-01
The Deep Space Climate Observatory mission launched on February 11, 2015, and inserted onto a transfer trajectory toward a Lissajous orbit around the Sun-Earth L1 libration point. This paper presents an overview of the baseline transfer orbit and early mission maneuver operations leading up to the start of nominal science orbit operations. In particular, the analysis and performance of the spacecraft insertion, mid-course correction maneuvers, and the deep-space Lissajous orbit insertion maneuvers are discussed, com-paring the baseline orbit with actual mission results and highlighting mission and operations constraints..
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Orbital Debris Quarterly News, Volume 13, No. 3
NASA Technical Reports Server (NTRS)
Liou, J.-C. (Editor); Shoots, Debi (Editor)
2009-01-01
This issue of the Orbital Debris Quarterly contains articles on the congressional hearing that was held on orbital debris and space traffic; the update received by the United Nations Committee on the Peaceful Uses of Outer Space (COPUOS) on the collision of the Iridium 33 and Cosmos 2251 satellites; the micrometeoroid and orbital debris (MMOD) inspection of the Hubble Space Telescope Wide Field Planetary Camera; an analysis of the reentry survivability of the Global Precipitation Measurement (GPM) spacecraft; an update on recent major breakup fragments; and a graph showing the current debris environment in low Earth orbit.
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OSO-6 Orbiting Solar Observatory
NASA Technical Reports Server (NTRS)
1972-01-01
The description, development history, test history, and orbital performance analysis of the OSO-6 Orbiting Solar Observatory are presented. The OSO-6 Orbiting Solar Observatory was the sixth flight model of a series of scientific spacecraft designed to provide a stable platform for experiments engaged in the collection of solar and celestial radiation data. The design objective was 180 days of orbital operation. The OSO-6 has telemetered an enormous amount of very useful experiment and housekeeping data to GSFC ground stations. Observatory operation during the two-year reporting period was very successful except for some experiment instrument problems.
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NASA Astrophysics Data System (ADS)
Bardin, B. S.; Chekina, E. A.
2018-05-01
We consider the motion of a satellite about its center of mass in a circular orbit. We study the problem of orbital stability for planar pendulum-like oscillations of the satellite. It is supposed that the satellite is a rigid body whose mass geometry is that of a plate. For the unperturbed motion the plane of the satellite-plate is perpendicular to the plane of the orbit. We perform a nonlinear analysis of the orbital stability of planar pendulum-like oscillations for previously unexplored parameter values corresponding to the combination resonance. It appears that in this case both formal orbital stability and instability can take place. The results of stability study are shown in stability diagrams.
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NASA Astrophysics Data System (ADS)
Diehl, Roger E.; Schinnerer, Ralph G.; Williamson, Walton E.; Boden, Daryl G.
The present conference discusses topics in orbit determination, tethered satellite systems, celestial mechanics, guidance optimization, flexible body dynamics and control, attitude dynamics and control, Mars mission analyses, earth-orbiting mission analysis/debris, space probe mission analyses, and orbital computation numerical analyses. Attention is given to electrodynamic forces for control of tethered satellite systems, orbiting debris threats to asteroid flyby missions, launch velocity requirements for interceptors of short range ballistic missiles, transfers between libration-point orbits in the elliptic restricted problem, minimum fuel spacecraft reorientation, orbital guidance for hitting a fixed point at maximum speed, efficient computation of satellite visibility periods, orbit decay and reentry prediction for space debris, and the determination of satellite close approaches.
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Orbital Debris Quarterly News, Vol. 13, No. 2
NASA Technical Reports Server (NTRS)
Liou, J.-C. (Editor); Shoots, Debi (Editor)
2009-01-01
Topics include: debris clouds left by satellite collision; debris flyby near the International Space Station; and break-up of an ullage motor from a Russian Proton launch vehicle. Findings from the analysis of the STS-126 Shuttle Endeavour window impact damage are provided. Abstracts from the NASA Orbital Debris program office are presented and address a variety of topics including: Reflectance Spectra Comparison of Orbital Debris, Intact Spacecraft, and Intact Rocket Bodies in the GEO Regime; Shape Distribution of Fragments From Microsatellite Impact Tests; Micrometeoroid and Orbital Debris Threat Mitigation Techniques for the Space Shuttle Orbiter; Space Debris Environment Remediation Concepts; and, In Situ Measurement Activities at the NASA Orbital Debris Program Office. Additionally, a Meeting Report is provided for the 12 meeting of the NASA/DoD Orbital Debris Working Group.
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NASA Technical Reports Server (NTRS)
Diehl, Roger E. (Editor); Schinnerer, Ralph G. (Editor); Williamson, Walton E. (Editor); Boden, Daryl G. (Editor)
1992-01-01
The present conference discusses topics in orbit determination, tethered satellite systems, celestial mechanics, guidance optimization, flexible body dynamics and control, attitude dynamics and control, Mars mission analyses, earth-orbiting mission analysis/debris, space probe mission analyses, and orbital computation numerical analyses. Attention is given to electrodynamic forces for control of tethered satellite systems, orbiting debris threats to asteroid flyby missions, launch velocity requirements for interceptors of short range ballistic missiles, transfers between libration-point orbits in the elliptic restricted problem, minimum fuel spacecraft reorientation, orbital guidance for hitting a fixed point at maximum speed, efficient computation of satellite visibility periods, orbit decay and reentry prediction for space debris, and the determination of satellite close approaches.
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Global Precipitation Measurement (GPM) Orbit Design and Autonomous Maneuvers
NASA Technical Reports Server (NTRS)
Folta, David; Mendelsohn, Chad
2003-01-01
The NASA Goddard Space Flight Center's Global Precipitation Measurement (GPM) mission will meet a challenge of measuring worldwide precipitation every three hours. The GPM spacecraft, part of a constellation, will be required to maintain a circular orbit in a high drag environment to accomplish this challenge. Analysis by the Flight Dynamics Analysis Branch has shown that the prime orbit altitude of 40% is necessary to prevent ground track repeating. Combined with goals to minimize maneuver impacts to science data collection and enabling reasonable long-term orbit predictions, the GPM project has decided to fly an autonomous maneuver system. This system is a derivative of the successful New Millennium Program technology flown onboard the Earth Observing-1 mission. This paper presents the driving science requirements and goals of the mission and shows how they will be met. Analysis of the orbit optimization and the AV requirements for several ballistic properties are presented. The architecture of the autonomous maneuvering system to meet the goals and requirements is presented along with simulations using a GPM prototype. Additionally, the use of the GPM autonomous system to mitigate possible collision avoidance and to aid other spacecraft systems during navigation outages is explored.
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NASA Astrophysics Data System (ADS)
Hu, Q.; Li, Y.; Pan, H. L.; Liu, J. T.; Zhuang, B. T.
2015-01-01
Vane type propellant management device (PMD) is one of the key components of the vane-type surface tension tank (STT), and its fluid orbital performance directly determines the STT's success or failure. In present paper, numerical analysis and microgravity experiment study on fluid orbital performance of a vane type PMD were carried out. By using two-phase flow model of volume of fluid (VOF), fluid flow characteristics in the tank with the vane type PMD were numerically calculated, and the rules of fluid transfer and distribution were gotten. A abbreviate model test system of the vane type PMD is established and microgravity drop tower tests were performed, then fluid management and transmission rules of the vane type PMD were obtained under microgravity environment. The analysis and tests results show that the vane type PMD has good and initiative fluid orbital management ability and meets the demands of fluid orbital extrusion in the vane type STT. The results offer valuable guidance for the design and optimization of the new generation of vane type PMD, and also provide a new approach for fluid management and control in space environment.
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Natural bond orbital analysis in the ONETEP code: applications to large protein systems.
Lee, Louis P; Cole, Daniel J; Payne, Mike C; Skylaris, Chris-Kriton
2013-03-05
First principles electronic structure calculations are typically performed in terms of molecular orbitals (or bands), providing a straightforward theoretical avenue for approximations of increasing sophistication, but do not usually provide any qualitative chemical information about the system. We can derive such information via post-processing using natural bond orbital (NBO) analysis, which produces a chemical picture of bonding in terms of localized Lewis-type bond and lone pair orbitals that we can use to understand molecular structure and interactions. We present NBO analysis of large-scale calculations with the ONETEP linear-scaling density functional theory package, which we have interfaced with the NBO 5 analysis program. In ONETEP calculations involving thousands of atoms, one is typically interested in particular regions of a nanosystem whilst accounting for long-range electronic effects from the entire system. We show that by transforming the Non-orthogonal Generalized Wannier Functions of ONETEP to natural atomic orbitals, NBO analysis can be performed within a localized region in such a way that ensures the results are identical to an analysis on the full system. We demonstrate the capabilities of this approach by performing illustrative studies of large proteins--namely, investigating changes in charge transfer between the heme group of myoglobin and its ligands with increasing system size and between a protein and its explicit solvent, estimating the contribution of electronic delocalization to the stabilization of hydrogen bonds in the binding pocket of a drug-receptor complex, and observing, in situ, the n → π* hyperconjugative interactions between carbonyl groups that stabilize protein backbones. Copyright © 2012 Wiley Periodicals, Inc.
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ERIC Educational Resources Information Center
Erlichson, Herman
2000-01-01
Describes an experiment that extends Newton's instantaneous-impulse method of orbital analysis to a graphical method of orbit determination. Discusses the experiment's usefulness for teaching both horizontal projectile motion and instantaneous impulse. (WRM)
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Engineering Considerations Applied to Starshade Repointing
NASA Technical Reports Server (NTRS)
Rioux, Norman; Dichmann, Donald; Domagal-Goldman, Shawn; Mandell, Avi; Roberge, Aki; Starke, Chris; Stoneking, Eric; Willis, Dewey
2016-01-01
Engineering analysis has been carried out on orbit dynamics that drive the delta-v budget for repointing a free-flying starshade occulter for viewing exoplanets with a space telescope. This analysis has application to the design of starshade spacecraft and yield calculations of observations of exoplanets using a space telescope and a starshade. Analysis was carried out to determine if there may be some advantage for the global delta-v budget if the telescope performs orbit changing delta-v maneuvers as part of the telescope-starshade alignment for observing exoplanets. Analysis of the orbit environmental forces at play found no significant advantage in having the telescope participate in delta-v maneuvers for exoplanet observation repointing. A separate analysis of starshade delta-v for repointing found that the orbit dynamics of the starshade is driven by multiple simultaneous variables that need to be considered together in order to create an effective estimate of delta-v over an exoplanet observation campaign. These include area of the starshade, dry mass of the starshade spacecraft, and propellant mass of the starshade spacecraft. Solar radiation pressure has the potential to play a dominant role in the orbit dynamics and delta-v budget. SRP effects are driven by the differences in the mass, area, and coefficients of reflectivity of the observing telescope and the starshade. The propellant budget cannot be effectively estimated without a conceptual design of a starshade spacecraft including the propulsion system. The varying propellant mass over the mission is a complexity that makes calculating the propellant budget less straightforward.
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Correlation between orbital volume, body mass index, and eyeball position in healthy East asians.
Yoo, Jun Ho; Lee, Young Hen; Lee, Hwa; Kim, Jung Wan; Chang, Minwook; Park, Minsoo; Baek, Sehyun
2013-05-01
The objectives of this study were measure the orbital volume of healthy Koreans and analyze the differences between orbital tissue volume with respect to age and sex and to assess any correlation between body mass index (BMI), eyeball position, and orbital volume. We retrospectively evaluated the scan results of patients who had undergone orbital computed tomography scans between November 2010 and November 2011. We assessed the scan results of 184 orbits in 92 adults who had no pathology of the orbit. The individuals were classified into 3 groups with respect to age. Orbital volume, effective orbital volume (defined as the difference between orbital and eyeball volume), extraocular muscle volume, orbital fat volume, and transverse globe protrusion were recorded and analyzed. The records of the subjects were reviewed retrospectively, and BMI was calculated. A correlation analysis was performed to investigate the correlation between BMI, eyeball position, and orbital volume. Orbital tissue volume, with the exception of orbital fat volume, was larger in men compared with women. In both sexes, orbital fat volume increased with increasing age, whereas the other volumes decreased. Orbital tissue volumes increased with increasing BMI, but transverse globe protrusion was not significantly related to BMI. In addition, orbital volume and effective orbital volume were positively correlated with transverse globe protrusion. These results provide basic information about the effects of age, sex, and BMI on orbital volume and eyeball position in healthy Koreans. Furthermore, these results will be helpful in the diagnosis of orbital diseases and in planning orbital surgeries.
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NASA Technical Reports Server (NTRS)
Adler, Robert F.; Huffman, George J.; Chang, Alfred; Ferraro, Ralph; Xie, Ping-Ping; Janowiak, John; Rudolf, Bruno; Schneider, Udo; Curtis, Scott; Bolvin, David
2003-01-01
The Global Precipitation Climatology Project (GPCP) Version 2 Monthly Precipitation Analysis is described. This globally complete, monthly analysis of surface precipitation at 2.5 degrees x 2.5 degrees latitude-longitude resolution is available from January 1979 to the present. It is a merged analysis that incorporates precipitation estimates from low-orbit-satellite microwave data, geosynchronous-orbit-satellite infrared data, and rain gauge observations. The merging approach utilizes the higher accuracy of the low-orbit microwave observations to calibrate, or adjust, the more frequent geosynchronous infrared observations. The data set is extended back into the premicrowave era (before 1987) by using infrared-only observations calibrated to the microwave-based analysis of the later years. The combined satellite-based product is adjusted by the raingauge analysis. This monthly analysis is the foundation for the GPCP suite of products including those at finer temporal resolution, satellite estimate, and error estimates for each field. The 23-year GPCP climatology is characterized, along with time and space variations of precipitation.
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Myths in the Diagnosis and Management of Orbital Tumors
Gündüz, Kaan; Yanık, Özge
2015-01-01
Orbital tumors constitute a group of diverse lesions with a low incidence in the population. Tumors affecting the eye and ocular adnexa may also secondarily invade the orbit. Lack of accumulation of a sufficient number of cases with a specific diagnosis at various orbital centers, the paucity of prospective randomized studies, animal model studies, tissue bank, and genetic studies led to the development of various myths regarding the diagnosis and treatment of orbital lesions in the past. These myths continue to influence the diagnosis and treatment of orbital lesions by orbital specialists. This manuscript discusses some of the more common myths through case summaries and a review of the literature. Detailed genotypic analysis and genetic classification will provide further insight into the pathogenesis of many orbital diseases in the future. This will enable targeted treatments even for diseases with the same histopathologic diagnosis. Phenotypic variability within the same disease will be addressed using targeted treatments. PMID:26692710
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NASA Astrophysics Data System (ADS)
Choi, J.; Jo, J.
2016-09-01
The optical satellite tracking data obtained by the first Korean optical satellite tracking system, Optical Wide-field patrol - Network (OWL-Net), had been examined for precision orbit determination. During the test observation at Israel site, we have successfully observed a satellite with Laser Retro Reflector (LRR) to calibrate the angle-only metric data. The OWL observation system is using a chopper equipment to get dense observation data in one-shot over 100 points for the low Earth orbit objects. After several corrections, orbit determination process was done with validated metric data. The TLE with the same epoch of the end of the first arc was used for the initial orbital parameter. Orbit Determination Tool Kit (ODTK) was used for an analysis of a performance of orbit estimation using the angle-only measurements. We have been developing batch style orbit estimator.
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The possible effect of reaction wheel unloading on orbit determination for Chang'E-1 lunar mission
NASA Astrophysics Data System (ADS)
Jianguo, Yan; Jingsong, Ping; Fei, Li
During the flight of 3-axis stabilized lunar orbiter i e SELENE main orbiter Chang E-1 due to the overflow of the accumulated angular momentum the reaction-wheel will be unloaded during certain period so as to release the angular momentum for initialization Then the momentum wheel will be reloaded for satellite attitude measurement and control Above action will not only change the attitude but also change the orbit of the spacecraft Assuming the reaction-wheel unloading is carried out twice a day according to the current engineering designation and plan for SELENE main orbiter and Chang E-1 missions considering the algebra configuration of the tracking stations the Moon and the lunar orbiter the orbit determination is simulated for 14 days evolution of lunar orbiter In the simulation the satellite orbit is generated using GEODYNII code Based on the generated orbit the common view time period of the satellite by VLBI and USB network in every day is computed the orbit determination is processed for all the arcs of the orbit The orbit determination result of 28 orbits in 14 days is provided The orbits cover most of the possible geometrical configuration among orbiter the Moon and the tracking network The analysis here can benefit the tracking designation and plan for Chang E-1 mission
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Independent Orbiter Assessment (IOA): Analysis of the life support and airlock support subsystems
NASA Technical Reports Server (NTRS)
Arbet, Jim; Duffy, R.; Barickman, K.; Saiidi, Mo J.
1987-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Life Support System (LSS) and Airlock Support System (ALSS). Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode. The LSS provides for the management of the supply water, collection of metabolic waste, management of waste water, smoke detection, and fire suppression. The ALSS provides water, oxygen, and electricity to support an extravehicular activity in the airlock.
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Suresh, D M; Amalanathan, M; Sebastian, S; Sajan, D; Hubert Joe, I; Bena Jothy, V; Nemec, Ivan
2013-11-01
The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO-LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state were performed by B3LYP levels of theory using the 6-31G(d) basis set. The optimised bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of the title compound which is calculated by DFT method, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The possibility of N-H⋯O hydrogen bonding was identified using NBO analysis. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. Copyright © 2013 The Authors. Published by Elsevier B.V. All rights reserved.
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Independent Orbiter Assessment (IOA): Assessment of the crew equipment subsystem
NASA Technical Reports Server (NTRS)
Saxon, H.; Richard, Bill; Sinclair, S. K.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed an analysis of the Crew Equipment hardware, generating draft failure modes and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The IOA results were then compared to the NASA FMEA/CIL baseline with proposed Post 51-L updates included. A resolution of each discrepancy from the comparison is provided through additional analysis as required. This report documents the results of that comparison for the Orbiter Crew Equipment hardware. The IOA product for the Crew Equipment analysis consisted of 352 failure mode worksheets that resulted in 78 potential critical items being identified. Comparison was made to the NASA baseline which consisted of 351 FMEAs and 82 CIL items.
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High Fidelity Modeling of SRP and Its Effect on the Relative Motion of Starshade and WFIRST
NASA Technical Reports Server (NTRS)
Farres, Ariadna; Webster, Cassandra; Folta, Dave
2018-01-01
In this paper we perform a detailed analysis of how Solar Radiation Pressure (SRP) affects the relative motion of two spacecrafts, the Wide-Field Infrared Survey Telescope (WFIRST) and Starshade, orbiting in the vicinity of the Sun-Earth L2. While WFIRST orbits about its own Libration Point Orbit (LPO), Starshade will fly a specific trajectory to align with WFIRST and observe a Design Reference Mission of pre-determined target stars. In this analysis, we focus on the transfer orbit for Starshade from one observation to the other. We will describe how SRP affects the dynamics of the Starshade relative to WFIRSTand how relevant this effect is in order to get an accurate estimate of the total difference in velocity (delta v).
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Optimal solar sail planetocentric trajectories
NASA Technical Reports Server (NTRS)
Sackett, L. L.
1977-01-01
The analysis of solar sail planetocentric optimal trajectory problem is described. A computer program was produced to calculate optimal trajectories for a limited performance analysis. A square sail model is included and some consideration is given to a heliogyro sail model. Orbit to a subescape point and orbit to orbit transfer are considered. Trajectories about the four inner planets can be calculated and shadowing, oblateness, and solar motion may be included. Equinoctial orbital elements are used to avoid the classical singularities, and the method of averaging is applied to increase computational speed. Solution of the two-point boundary value problem which arises from the application of optimization theory is accomplished with a Newton procedure. Time optimal trajectories are emphasized, but a penalty function has been considered to prevent trajectories which intersect a planet's surface.
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Transfer and capture into distant retrograde orbits
NASA Astrophysics Data System (ADS)
Scott, Christopher J.
This dissertation utilizes theory and techniques derived from the fields of dynamical systems theory, astrodyanamics, celestial mechanics, and fluid mechanics to analyze the phenomenon of satellite capture and interrelated spacecraft transfers in restricted three-body systems. The results extend current knowledge and understanding of capture dynamics in the context of astrodynamics and celestial mechanics. Manifold theory, fast Lyapunov indicator maps, and the classification of space structure facilitate an analysis of the transport of objects from the chaotic reaches of the solar system to the distant retrograde region in the sun-Jupiter system. Apart from past studies this dissertation considers the role of the complex lobe structure encompassing stable regions in the circular restricted three-body problem. These structures are shown to be responsible for the phenomenon of sticky orbits and the transport of objects among stable regions. Since permanent capture can only be achieved through a change in energy, fast Lyapunov indicator maps and other methods which reveal the structure of the conservative system are used to discern capture regions and identify the underpinnings of the dynamics. Fast Lyapunov indicator maps provide an accurate classification of orbits of permanent capture and escape, yet monopolize computational resources. In anticipation of a fully three-dimensional analysis in the dissipative system a new mapping parameter is introduced based on energy degradation and averaged velocity. Although the study specifically addresses the sun-Jupiter system, the qualitative results and devised techniques can be applied throughout the solar system and to capture about extrasolar planets. Extending the analysis beyond the exterior of the stable distant retrograde region fosters the construction of transfer orbits from low-Earth orbit to a stable periodic orbit at the center of the stable distant retrograde region. Key to this analysis is the predictability of collision orbits within the highly chaotic region commonly recognized as a saddle point on the energy manifold. The pragmatic techniques derived from this analysis solve a number of complications apparent in the literature. Notably a reliable methodology for the construction of an arbitrary number of transfer orbits circumvents the requirement of computing specialized periodic orbits or extensive numerical sampling of the phase space. The procedure provides a complete description of the design space accessing a wide range of distant retrograde orbits sizes, insertion points, and parking orbit altitudes in an automated manner. The transfers are studied in a similar fashion to periodic orbits unveiling the intimate relationship among design parameters and phase space structure. An arbitrary number of Earth return periodic orbits can be generated as a by-product. These orbits may be useful for spacecraft that must make a number of passes near the second primary without a reduction in energy. Further analysis of the lobe dynamics and a modification of the transfers to the center of the stable region yields sets of single impulse transfers to sticky distant retrograde orbits. It is shown that the evolution of the phase space structures with energy corresponds to the variation of capture time and target size. Capture phenomenon is related to the stability characteristics of the unstable periodic orbit and the geometry of the corresponding homoclinic tangle at various energies. Future spacecraft with little or no propulsive means may take advantage of these natural trajectories for operations in the region. Temporary capture along a sticky orbit may come before incremental stabilization of the spacecraft by way of a series of small impulsive or a low continuous thrust maneuvers. The requirements of small stabilization maneuver are calculated and compared to a direct transfer to the center of stable region. This mission design may be desirable as any failure in the classic set of maneuvers to the center of the stable region could result in the loss of the spacecraft. A simple low-thrust stabilization method is analyzed in a similar manner to nebular drag. It is shown that stabilization maneuvers initiated within the sticky region can be achieved via a simple control law. Moreover, the sticky region can be used as a staging point for both spiral-in and spiral-out maneuvers. For the spiral in maneuver this negates a large, initial maneuver required to reach the center of the stable region. It is shown that large lengths of orbits exist within the sticky regions which reliably lead to permanent capture. In the case of spiral-out the spacecraft is transported to a highly energetic yet stable orbit about the second primary. From here a small maneuver could allow the spacecraft to access other regions of the solar system.
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NASA Technical Reports Server (NTRS)
Mattson, H. L.; Gianformaggio, A.; Anderson, N. R.
1972-01-01
The activities of the structural and mechanical activity group of the orbital operations study project are discussed. Element interfaces, alternate approaches, design concepts, operational procedures, functional requirements, design influences, and approach selection are presented. The following areas are considered: (1) mating, (2) orbital assembly, (3) separation, EOS payload deployment, and EOS payload retraction.
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NASA Technical Reports Server (NTRS)
1979-01-01
User power, duration, and orbit requirements, which were the prime factors influencing power extension package (PEP) design, are discussed. A representative configuration of the PEP concept is presented and the major elements of the system are described as well as the PEP-to-Orbiter and remote manipulator interface provisions.
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Orbitals in Chemical Education. An Analysis through Their Graphical Representations
ERIC Educational Resources Information Center
Barradas-Solas, Francisco; Gomez, Pedro J. Sanchez
2014-01-01
Students' understanding of the orbital concept has been subject to considerable research and debate and often found at variance with a quantum mechanical ideal. Could it be the case that orbitals as actually used by practising chemists in teaching and research also differ from that ideal? Our experience shows that this might often be the case.…
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[Chlorobaculum macestae sp. nov., a new green sulfur bacterium].
Koppen, O I; Berg, I A; Lebedeva, N V; Taisova, A S; Kolganova, T V; Slobodova, N V; Bulygina, E S; Turova, T P; Ivanovskiĭ, R N
2008-01-01
The investigated green sulfur bacterium, strain M, was isolated from a sulfidic spring on the Black Sea Coast of the Caucasus. The cells of strain M are straight or curved rods 0.6-0.9 x 1.8-4.2 microm in size. According to the cell wall structure, the bacteria are gram-negative. Chlorosomes are located along the cell periphery. Strain M is an obligate anaerobe capable of photoautotrophic growth on sulfide, thiosulfate, and H2. It utilizes ammonium, urea, casein hydrolysate, and N2 as nitrogen sources and sulfide, thiosulfate, and elemental sulfur as sulfur sources. Bacteriochlorophyll c and the carotenoid chlorobactene are the main pigments. The optimal growth temperature is 25-28 degrees C; the optimal pH is 6.8. The strain does not require NaCl. Vitamin B12 stimulates growth. The content of the G+C base pairs in the DNA of strain M is 58.3 mol %. In the phylogenetic tree constructed on the basis of analysis of nucleotide sequences of 16S rRNA genes, strain M forms a separate branch, which occupies an intermediate position between the phylogenetic cluster containing representatives of the genus Chlorobaculum (94.9-96.8%) and the cluster containing species of the genus Chlorobium (94.1-96.5%). According to the results of analysis of the amino acid sequence corresponding to the fmo gene, strain M represents a branch which, unlike that in the "ribosomal" tree, falls into the cluster of the genus Chlorobaculum (95.8-97.2%). Phylogenetic analysis of the amino acid sequence corresponding to the nifH gene placed species of the genera Chlorobaculum and Chlorobium into a single cluster, whereas strain M formed a separate branch. The results obtained allow us to describe strain M as a new species of the genus Chlorobaculum. Chlorobaculum macestae sp. nov.
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A Preliminary Formation Flying Orbit Dynamics Analysis for Leonardo-BRDF
NASA Technical Reports Server (NTRS)
Hughes, Steven P.; Mailhe, Laurie M.
2001-01-01
Leonardo-BRDF is a new NASA mission concept proposed to allow the investigation of radiative transfer and its effect on the Earth's climate and atmospheric phenomenon. Enabled by the recent developments in small-satellite and formation flying technology, the mission is envisioned to be composed of an array of spacecraft in carefully designed orbits. The different perspectives provided by a distributed array of spacecraft offer a unique advantage to study the Earth's albedo. This paper presents the flight dynamics analysis performed in the context of the Leonardo-BRDF science requirements. First, the albedo integral is investigated and the effect of viewing geometry on science return is studied. The method used in this paper, based on Gauss quadrature, provides the optimal formation geometry to ensure that the value of the integral is accurately approximated. An orbit design approach is presented to achieve specific relative orbit geometries while simultaneously satisfying orbit dynamics constraints to reduce formation-keeping fuel expenditure. The relative geometry afforded by the design is discussed in terms of mission requirements. An optimal Lambert initialization scheme is presented with the required DeltaV to distribute all spacecraft from a common parking orbit into their appropriate orbits in the formation. Finally, formation-keeping strategies are developed and the associated DeltaV's are calculated to maintain the formation in the presence of perturbations.
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Characterizing GEO Titan Transtage Fragmentations using Ground-based Measurements
NASA Technical Reports Server (NTRS)
Cowardin, H.; Anz-Meador, P.
2016-01-01
In a continued effort to better characterize the Geosynchronous Orbit (GEO) environment, NASA's Orbital Debris Program Office (ODPO) utilizes various ground-based optical assets to acquire photometric and spectral data of known debris associated with fragmentations in or near GEO. The Titan IIIC Transtage upper stage is known to have fragmented four times. Two of the four fragmentations were in GEO while a third Transtage fragmented in GEO transfer orbit. The forth fragmentation occurred in Low Earth Orbit. In order to better assess what may be causing these fragmentations, the NASA ODPO recently acquired a Titan Transtage test and display article that was previously in the custody of the 309th Aerospace Maintenance and Regeneration Group (AMARG) in Tucson, Arizona. After initial inspections at AMARG demonstrated that the test article was of sufficient fidelity to be of interest, the test article was brought to JSC to continue material analysis and historical documentation of the Titan Transtage. The Transtage will be a subject of forensic analysis using spectral measurements to compare with telescopic data; as well, a scale model will be created to use in the Optical Measurement Center for photometric analysis of an intact Transtage, including a BRDF. The following presentation will provide a review of the Titan Transtage, the current analysis that has been done to date, and the future work to be completed in support of characterizing the GEO and near GEO orbital debris environment.
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Thermal and structural analysis of the GOES scan mirror's on orbit performance
NASA Technical Reports Server (NTRS)
Zurmehly, G. E.; Hookman, R. A.
1991-01-01
The on-orbit performance of the GOES satellite's scan mirror has been predicted by means of thermal, structural, and optical models. A simpler-than-conventional thermal model was used to reduce the time required to obtain orbital predictions, and the structural model was used to predict on-earth gravity sag and on-orbit distortions. The transfer of data from the thermal model to the structural model was automated for a given set of thermal nodes and structural grids.
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Independent Orbiter Assessment (IOA): FMEA/CIL assessment
NASA Technical Reports Server (NTRS)
Saiidi, Mo J.; Swain, L. J.; Compton, J. M.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. Direction was given by the Orbiter and GFE Projects Office to perform the hardware analysis and assessment using the instructions and ground rules defined in NSTS 22206. The IOA analysis features a top-down approach to determine hardware failure modes, criticality, and potential critical items. To preserve independence, the anlaysis was accomplished without reliance upon the results contained within the NASA and prime contractor FMEA/CIL documentation. The assessment process compares the independently derived failure modes and criticality assignments to the proposed NASA Post 51-L FMEA/CIL documentation. When possible, assessment issues are discussed and resolved with the NASA subsystem managers. The assessment results for each subsystem are summarized. The most important Orbiter assessment finding was the previously unknown stuck autopilot push-button criticality 1/1 failure mode, having a worst case effect of loss of crew/vehicle when a microwave landing system is not active.
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A density difference based analysis of orbital-dependent exchange-correlation functionals
NASA Astrophysics Data System (ADS)
Grabowski, Ireneusz; Teale, Andrew M.; Fabiano, Eduardo; Śmiga, Szymon; Buksztel, Adam; Della Sala, Fabio
2014-03-01
We present a density difference based analysis for a range of orbital-dependent Kohn-Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio wave function calculations. Particular attention is paid to the quality of approximations to the exchange-only optimised effective potential (OEP) approach: we consider both the localised Hartree-Fock as well as the Krieger-Li-Iafrate methods. Analysis of density differences at the exchange-only level reveals the impact of the approximations on the resulting electronic densities. These differences are further quantified in terms of the ground state energies, frontier orbital energy differences and highest occupied orbital energies obtained. At the correlated level, an OEP approach based on a perturbative second-order correlation energy expression is shown to deliver results comparable with those from traditional wave function approaches, making it suitable for use as a benchmark against which to compare standard density functional approximations.
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Space Station on-orbit solar array loads during assembly
NASA Astrophysics Data System (ADS)
Ghofranian, S.; Fujii, E.; Larson, C. R.
This paper is concerned with the closed-loop dynamic analysis of on-orbit maneuvers when the Space Shuttle is fully mated to the Space Station Freedom. A flexible model of the Space Station in the form of component modes is attached to a rigid orbiter and on-orbit maneuvers are performed using the Shuttle Primary Reaction Control System jets. The traditional approach for this type of problems is to perform an open-loop analysis to determine the attitude control system jet profiles based on rigid vehicles and apply the resulting profile to a flexible Space Station. In this study a closed-loop Structure/Control model was developed in the Dynamic Analysis and Design System (DADS) program and the solar array loads were determined for single axis maneuvers with various delay times between jet firings. It is shown that the Digital Auto Pilot jet selection is affected by Space Station flexibility. It is also shown that for obtaining solar array loads the effect of high frequency modes cannot be ignored.
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Taking advantage of inclination variation in resonant remote-sensing satellite orbits
NASA Astrophysics Data System (ADS)
Gopinath, N. S.; Ravindrababu, T.; Rao, S. V.; Daniel, D. A.; Goel, P. S.
2004-08-01
The inclination of remote-sensing satellites, which are generally placed in sun-synchronous orbits, varies as a function of the nominal equatorial crossing local mean solar time selected for a given mission. The Indian Remote-Sensing satellites will have an inclination reduction of about 0.034° per year and for most of the satellites, the local time chosen was around 10:30 hours at descending node. In practice, the initial inclination is biased appropriately so that the expensive out-of-plane maneuvers could be taken up after few years of mission operations, depending on the deviations permitted in the local time for a given mission. However, the scenario differs when the mission objectives require an almost exact repeat orbit of 14 or 15 per day. In such a situation, the satellite orbit, which passes through a 14th or 15th order resonance, undergoes a nearly secular increase in orbit inclination. This paper presents a detailed analysis carried out for such an orbit, based on Cowell's approach. Long-term predictions have been carried out by considering all major forces that perturbs the satellite orbit. Observed behavior of orbit, based on the daily definitive orbit determination is also presented. The variation in inclination and the cause is clearly brought out. Further, it is demonstrated that the selection of longitude for nominal ground track pattern has an impact on the inclination variation. A proposal is made to take advantage of such expected inclination variation so that initial inclination bias can be chosen appropriately. Ground track longitude can be chosen to take advantage, subject to the mission coverage requirements. The paper contains the results of an exhaustive analysis of the actually observed orbit resonance. It is felt that the work has both theoretical and operational importance for remote-sensing missions.
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PREDICTING A THIRD PLANET IN THE KEPLER-47 CIRCUMBINARY SYSTEM
DOE Office of Scientific and Technical Information (OSTI.GOV)
Hinse, Tobias C.; Haghighipour, Nader; Kostov, Veselin B.
2015-01-20
We have studied the possibility that a third circumbinary planet in the Kepler-47 planetary system is the source of the single unexplained transiting event reported during the discovery of these planets. We applied the MEGNO technique to identify regions in the phase space where a third planet can maintain quasi-periodic orbits, and assessed the long-term stability of the three-planet system by integrating the entire five bodies (binary + planets) for 10 Myr. We identified several stable regions between the two known planets as well as a region beyond the orbit of Kepler-47c where the orbit of the third planet could bemore » stable. To constrain the orbit of this planet, we used the measured duration of the unexplained transit event (∼4.15 hr) and compared that with the transit duration of the third planet in an ensemble of stable orbits. To remove the degeneracy among the orbits with similar transit durations, we considered the planet to be in a circular orbit and calculated its period analytically. The latter places an upper limit of 424 days on the orbital period of the third planet. Our analysis suggests that if the unexplained transit event detected during the discovery of the Kepler-47 circumbinary system is due to a planetary object, this planet will be in a low eccentricity orbit with a semi-major axis smaller than 1.24 AU. Further constraining of the mass and orbital elements of this planet requires a re-analysis of the entire currently available data, including those obtained post-announcement of the discovery of this system. We present details of our methodology and discuss the implication of the results.« less
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Weight-lattice discretization of Weyl-orbit functions
DOE Office of Scientific and Technical Information (OSTI.GOV)
Hrivnák, Jiří, E-mail: jiri.hrivnak@fjfi.cvut.cz, E-mail: walton@uleth.ca; Walton, Mark A., E-mail: jiri.hrivnak@fjfi.cvut.cz, E-mail: walton@uleth.ca
Weyl-orbit functions have been defined for each simple Lie algebra, and permit Fourier-like analysis on the fundamental region of the corresponding affine Weyl group. They have also been discretized, using a refinement of the coweight lattice, so that digitized data on the fundamental region can be Fourier-analyzed. The discretized orbit function has arguments that are redundant if related by the affine Weyl group, while its labels, the Weyl-orbit representatives, invoke the dual affine Weyl group. Here we discretize the orbit functions in a novel way, by using the weight lattice. A cleaner theory results with symmetry between the arguments andmore » labels of the discretized orbit functions. Orthogonality of the new discretized orbit functions is proved, and leads to the construction of unitary, symmetric matrices with Weyl-orbit-valued elements. For one type of orbit function, the matrix coincides with the Kac-Peterson modular S matrix, important for Wess-Zumino-Novikov-Witten conformal field theory.« less
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Orbiting quarantine facility. The Antaeus report
NASA Technical Reports Server (NTRS)
Devincenzi, D. L. (Editor); Bagby, J. R. (Editor)
1981-01-01
A mission plan for the Orbiting Quarantine Facility (OQF) is presented. Coverage includes system overview, quarantine and protocol, the laboratory, support systems, cost analysis and possible additional uses of the OQF.
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An analysis of the orbital distribution of solid rocket motor slag
NASA Astrophysics Data System (ADS)
Horstman, Matthew F.; Mulrooney, Mark
2009-01-01
The contribution by solid rocket motors (SRMs) to the orbital debris environment is potentially significant and insufficiently studied. Design and combustion processes can lead to the emission of enough by-products to warrant assessment of their contribution to orbital debris. These particles are formed during SRM tail-off, or burn termination, by the rapid solidification of molten Al2O3 slag accumulated during the burn. The propensity of SRMs to generate particles larger than 100μm raises concerns regarding the debris environment. Sizes as large as 1 cm have been witnessed in ground tests, and comparable sizes have been estimated via observations of sub-orbital tail-off events. Utilizing previous research we have developed more sophisticated size distributions and modeled the time evolution of resultant orbital populations using a historical database of SRM launches, propellant, and likely location and time of tail-off. This analysis indicates that SRM ejecta is a significant component of the debris environment.
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Gravity field of Venus - A preliminary analysis
NASA Technical Reports Server (NTRS)
Phillips, R. J.; Sjogren, W. L.; Abbott, E. A.; Smith, J. C.; Wimberly, R. N.; Wagner, C. A.
1979-01-01
The gravitational field of Venus obtained by tracking the Pioneer Venus Orbiter is examined. For each spacecraft orbit, two hours of Doppler data centered around periapsis were used to estimate spacecraft position and velocity and the velocity residuals obtained were spline fit and differentiated to produce line of sight gravitational accelerations. Consistent variations in line of sight accelerations from orbit to orbit reveal the presence of gravitational anomalies. A simulation of isostatic compensation for an elevated region on the surface of Venus indicates that the mean depth of compensation is no greater than about 100 km. Gravitational spectra obtained from a Fourier analysis of line of sight accelerations from selected Venus orbits are compared to the earth's gravitational spectrum and spherical harmonic gravitational potential power spectra of the earth, the moon and Mars. The Venus power spectrum is found to be remarkably similar to that of the earth, however systematic variations in the harmonics suggest differences in dynamic processes or lithospheric behavior.
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Laser Photonic Propulsion Force for Station-Keeping Applications
NASA Technical Reports Server (NTRS)
Perez, Andres Dono; Yang, Fan Yang; Foster, Cyrus; Faber, Nicolas; Jonsson, Jonas; Stupl, Jan
2014-01-01
Small satellites, e.g. cubesats, do not tend to incorporate propulsion subsystems that can compensate for perturbation forces, which causes orbital decay. Cubesats are especially susceptible to the phenomenon of orbital decay, which limits their potential performance, since these effects are more noticeable in Low Earth Orbit (LEO). We postulate that a network of ground-based lasers could extend the operational lifetimes of these satellites by applying a photonic force onto their surfaces. This boosting force would help to counteract the degrading force, which is mainly produced by the drag of the atmosphere. This solution may present an advantage for low cost missions, in that it would enable longer mission durations without the need to incorporate a propulsion system, which comprises a large part of the mass budget and the power constraints of a satellite. This poster presents an analysis of the trade space for both the required network of laser ground stations and the satellite orbits. The analysis is based on simulations of the orbital decay of model satellites.
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OARE flight maneuvers and calibration measurements on STS-58
NASA Technical Reports Server (NTRS)
Blanchard, Robert C.; Nicholson, John Y.; Ritter, James R.; Larman, Kevin T.
1994-01-01
The Orbital Acceleration Research Experiment (OARE), which has flown on STS-40, STS-50, and STS-58, contains a three axis accelerometer with a single, nonpendulous, electrostatically suspended proofmass which can resolve accelerations to the nano-g level. The experiment also contains a full calibration station to permit in situ bias and scale factor calibration. This on-orbit calibration capability eliminates the large uncertainty of ground-based calibrations encountered with accelerometers flown in the past on the orbiter, thus providing absolute acceleration measurement accuracy heretofore unachievable. This is the first time accelerometer scale factor measurements have been performed on orbit. A detailed analysis of the calibration process is given along with results of the calibration factors from the on-orbit OARE flight measurements on STS-58. In addition, the analysis of OARE flight maneuver data used to validate the scale factor measurements in the sensor's most sensitive range is also presented. Estimates on calibration uncertainties are discussed. This provides bounds on the STS-58 absolute acceleration measurements for future applications.
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A ground track control algorithm for the Topographic Mapping Laser Altimeter (TMLA)
NASA Technical Reports Server (NTRS)
Blaes, V.; Mcintosh, R.; Roszman, L.; Cooley, J.
1993-01-01
The results of an analysis of an algorithm that will provide autonomous onboard orbit control using orbits determined with Global Positioning System (GPS) data. The algorithm uses the GPS data to (1) compute the ground track error relative to a fixed longitude grid, and (2) determine the altitude adjustment required to correct the longitude error. A program was written on a personal computer (PC) to test the concept for numerous altitudes and values of solar flux using a simplified orbit model including only the J sub 2 zonal harmonic and simple orbit decay computations. The algorithm was then implemented in a precision orbit propagation program having a full range of perturbations. The analysis showed that, even with all perturbations (including actual time histories of solar flux variation), the algorithm could effectively control the spacecraft ground track and yield more than 99 percent Earth coverage in the time required to complete one coverage cycle on the fixed grid (220 to 230 days depending on altitude and overlap allowance).
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Seo, Dong-Kyun
2007-11-14
We present a theoretical scheme for a semiquantitative analysis of electronic structures of magnetic transition metal dimer complexes within spin density functional theory (DFT). Based on the spin polarization perturbational orbital theory [D.-K. Seo, J. Chem. Phys. 125, 154105 (2006)], explicit spin-dependent expressions of the spin orbital energies and coefficients are derived, which allows to understand how spin orbitals form and change their energies and shapes when two magnetic sites are coupled either ferromagnetically or antiferromagnetically. Upon employment of the concept of magnetic orbitals in the active-electron approximation, a general mathematical formula is obtained for the magnetic coupling constant J from the analytical expression for the electronic energy difference between low-spin broken-symmetry and high-spin states. The origin of the potential exchange and kinetic exchange terms based on the one-electron picture is also elucidated. In addition, we provide a general account of the DFT analysis of the magnetic exchange interactions in compounds for which the active-electron approximation is not appropriate.
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Independent Orbiter Assessment (IOA): Assessment of the reaction control system, volume 3
NASA Technical Reports Server (NTRS)
Prust, Chet D.; Hartman, Dan W.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed an analysis of the aft and forward Reaction Control System (RCS) hardware and Electrical Power Distribution and Control (EPD and C), generating draft failure modes and potential critical items. The IOA results were then compared to the proposed Post 51-L NASA FMEA/CIL baseline. This report documents the results of that comparison for the Orbiter RCS hardware and EPD and C systems. Volume 3 continues the presentation of IOA worksheets.
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Independent Orbiter Assessment (IOA): Assessment of the reaction control system, volume 2
NASA Technical Reports Server (NTRS)
Prust, Chet D.; Hartman, Dan W.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed an analysis of the aft and forward Reaction Control System (RCS) hardware and Electrical Power Distribution and Control (EPD and C), generating draft failure modes and potential critical items. The IOA results were then compared to the proposed Post 51-L NASA FMEA/CIL baseline. This report documents the results of that comparison for the Orbiter RCS hardware and EPD and C systems. Volume 2 continues the presentation of IOA worksheets.
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Evaluation of semiempirical atmospheric density models for orbit determination applications
NASA Technical Reports Server (NTRS)
Cox, C. M.; Feiertag, R. J.; Oza, D. H.; Doll, C. E.
1994-01-01
This paper presents the results of an investigation of the orbit determination performance of the Jacchia-Roberts (JR), mass spectrometer incoherent scatter 1986 (MSIS-86), and drag temperature model (DTM) atmospheric density models. Evaluation of the models was performed to assess the modeling of the total atmospheric density. This study was made generic by using six spacecraft and selecting time periods of study representative of all portions of the 11-year cycle. Performance of the models was measured for multiple spacecraft, representing a selection of orbit geometries from near-equatorial to polar inclinations and altitudes from 400 kilometers to 900 kilometers. The orbit geometries represent typical low earth-orbiting spacecraft supported by the Goddard Space Flight Center (GSFC) Flight Dynamics Division (FDD). The best available modeling and orbit determination techniques using the Goddard Trajectory Determination System (GTDS) were employed to minimize the effects of modeling errors. The latest geopotential model available during the analysis, the Goddard earth model-T3 (GEM-T3), was employed to minimize geopotential model error effects on the drag estimation. Improved-accuracy techniques identified for TOPEX/Poseidon orbit determination analysis were used to improve the Tracking and Data Relay Satellite System (TDRSS)-based orbit determination used for most of the spacecraft chosen for this analysis. This paper shows that during periods of relatively quiet solar flux and geomagnetic activity near the solar minimum, the choice of atmospheric density model used for orbit determination is relatively inconsequential. During typical solar flux conditions near the solar maximum, the differences between the JR, DTM, and MSIS-86 models begin to become apparent. Time periods of extreme solar activity, those in which the daily and 81-day mean solar flux are high and change rapidly, result in significant differences between the models. During periods of high geomagnetic activity, the standard JR model was outperformed by DTM. Modification of the JR model to use a geomagnetic heating delay of 3 hours, as used in DTM, instead of the 6.7-hour delay produced results comparable to or better than the DTM performance, reducing definitive orbit solution ephermeris overlap differences by 30 to 50 percent. The reduction in the overlap differences would be useful for mitigating the impact of geomagnetic storms on orbit prediction.
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Orbit Alignment in Triple Stars
NASA Astrophysics Data System (ADS)
Tokovinin, Andrei
2017-08-01
The statistics of the angle Φ between orbital angular momenta in hierarchical triple systems with known inner visual or astrometric orbits are studied. A correlation between apparent revolution directions proves the partial orbit alignment known from earlier works. The alignment is strong in triples with outer projected separation less than ˜50 au, where the average Φ is about 20^\\circ . In contrast, outer orbits wider than 1000 au are not aligned with the inner orbits. It is established that the orbit alignment decreases with the increasing mass of the primary component. The average eccentricity of inner orbits in well-aligned triples is smaller than in randomly aligned ones. These findings highlight the role of dissipative interactions with gas in defining the orbital architecture of low-mass triple systems. On the other hand, chaotic dynamics apparently played a role in shaping more massive hierarchies. The analysis of projected configurations and triples with known inner and outer orbits indicates that the distribution of Φ is likely bimodal, where 80% of triples have {{Φ }}< 70^\\circ and the remaining ones are randomly aligned.
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NASA Astrophysics Data System (ADS)
Chen, Ming; Guo, Jiming; Li, Zhicai; Zhang, Peng; Wu, Junli; Song, Weiwei
2017-04-01
BDS precision orbit determination is a key content of the BDS application, but the inadequate ground stations and the poor distribution of the network are the main reasons for the low accuracy of BDS precise orbit determination. In this paper, the BDS precise orbit determination results are obtained by using the IGS MGEX stations and the Chinese national reference stations，the accuracy of orbit determination of GEO, IGSO and MEO is 10.3cm, 2.8cm and 3.2cm, and the radial accuracy is 1.6cm,1.9cm and 1.5cm.The influence of ground reference stations distribution on BDS precise orbit determination is studied. The results show that the Chinese national reference stations contribute significantly to the BDS orbit determination, the overlap precision of GEO/IGSO/MEO satellites were improved by 15.5%, 57.5% and 5.3% respectively after adding the Chinese stations.Finally, the results of ODOP(orbit distribution of precision) and SLR are verified. Key words: BDS precise orbit determination; accuracy assessment；Chinese national reference stations；reference stations distribution；orbit distribution of precision
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Automated Orbit Determination System (AODS) requirements definition and analysis
NASA Technical Reports Server (NTRS)
Waligora, S. R.; Goorevich, C. E.; Teles, J.; Pajerski, R. S.
1980-01-01
The requirements definition for the prototype version of the automated orbit determination system (AODS) is presented including the AODS requirements at all levels, the functional model as determined through the structured analysis performed during requirements definition, and the results of the requirements analysis. Also specified are the implementation strategy for AODS and the AODS-required external support software system (ADEPT), input and output message formats, and procedures for modifying the requirements.
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NASA Technical Reports Server (NTRS)
Saiidi, M. J.; Duffy, R. E.; Mclaughlin, T. D.
1986-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis/Critical Items List (FMEA/CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The independent analysis results corresponding to the Orbiter Atmospheric Revitalization and Pressure Control Subsystem (ARPCS) are documented. The ARPCS hardware was categorized into the following subdivisions: (1) Atmospheric Make-up and Control (including the Auxiliary Oxygen Assembly, Oxygen Assembly, and Nitrogen Assembly); and (2) Atmospheric Vent and Control (including the Positive Relief Vent Assembly, Negative Relief Vent Assembly, and Cabin Vent Assembly). The IOA analysis process utilized available ARPCS hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode.
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Independent Orbiter Assessment (IOA): Analysis of the mechanical actuation subsystem
NASA Technical Reports Server (NTRS)
Bacher, J. L.; Montgomery, A. D.; Bradway, M. W.; Slaughter, W. T.
1987-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Mechanical Actuation System (MAS) hardware. Specifically, the MAS hardware consists of the following components: Air Data Probe (ADP); Elevon Seal Panel (ESP); External Tank Umbilical (ETU); Ku-Band Deploy (KBD); Payload Bay Doors (PBD); Payload Bay Radiators (PBR); Personnel Hatches (PH); Vent Door Mechanism (VDM); and Startracker Door Mechanism (SDM). The IOA analysis process utilized available MAS hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode.
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Information services platforms at geosynchronous earth orbit: A requirements analysis
NASA Technical Reports Server (NTRS)
1978-01-01
The potential user requirements for Information Services Platforms at geosynchronous orbits were investigated. A rationale for identifying the corollary system requirements and supporting research and technology needs was provided.
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NASA Technical Reports Server (NTRS)
1977-01-01
Both LEO transportation (earth to low earth orbit) and GEO transportation (low earth orbit to geosynchronous orbit) segments were addressed. LEO options include both a 2 stage winged space freighter vehicle and a 2 stage ballistic recoverable vehicle. Both incorporate LO(2)/RP-1/LH(2) engines on the booster and standard SSME's on the upper stage. The orbit transfer vehicle options included chemical for geosynchronous satellite assembly and self powered electric propulsion for low earth orbit satellite assembly. An exhaust products analysis was conducted for the earth to LEO vehicle since atmospheric pollution could be a concern.
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Trajectory Design for the Phobos and Deimos & Mars Environment Spacecraft
NASA Technical Reports Server (NTRS)
Genova, Anthony L.; Korsmeyer, David J.; Loucks, Michel E.; Yang, Fan Yang; Lee, Pascal
2016-01-01
The presented trajectory design and analysis was performed for the Phobos and Deimos & Mars Environment (PADME) mission concept as part of a NASA proposal submission managed by NASA Ames Research Center in the 2014-2015 timeframe. The PADME spacecraft would be a derivative of the successfully flown Lunar Atmosphere & Dust Environment Explorer (LADEE) spacecraft. While LADEE was designed to enter low-lunar orbit, the PADME spacecraft would instead enter an elliptical Mars orbit of 2-week period. This Mars orbit would pass by Phobos near periapsis on successive orbits and then raise periapsis to yield close approaches of Deimos every orbit thereafter.
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Planetary Protection Trajectory Analysis for the Juno Mission
NASA Technical Reports Server (NTRS)
Lam, Try; Johannesen, Jennie R.; Kowalkowski, Theresa D.
2008-01-01
Juno is an orbiter mission expected to launch in 2011 to Jupiter. Juno's science orbit is a highly eccentric orbit with a period of about 11 days and a nominal duration of one year. Initially, the equatorial crossing near apojove occurs outside Callisto's orbit, but as the mission evolves the apsidal rotation causes this distance to move much closer to Jupiter. This motion could lead to potential impacts with the Galilean satellites as the ascending node crosses the satellite orbits. In this paper, we describe the method to estimate impact probabilities with the satellites and investigate ways of reducing the probabilities for the Juno mission.
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Persistent three- and four-atom orbital molecules in the spinel Al V2O4
NASA Astrophysics Data System (ADS)
Browne, Alexander J.; Kimber, Simon A. J.; Attfield, J. Paul
2017-10-01
Electronic instabilities in transition-metal compounds may lead to ground states containing orbital molecules when direct metal-metal orbital interactions occur. The spinel Al V2O4 was reported to contain V717 + orbital heptamers that emerge below a 700 K charge ordering transition. Our x-ray total scattering analysis of Al V2O4 between 300 and 1100 K reveals a very different picture as the postulated heptamers are found to be pairs of spin-singlet V39 + trimers and V48 + tetramers, and these orbital molecules persist to at least 1100 K in a disordered high-temperature cubic phase.
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Analyses of space environment effects on active fiber optic links orbited aboard the LDEF
NASA Technical Reports Server (NTRS)
Taylor, Edward W.; Monarski, T. W.; Berry, J. N.; Sanchez, A. D.; Padden, R. J.; Chapman, S. P.
1993-01-01
The results of the 'Preliminary Analysis of WL Experiment no. 701, Space Environment Effects on Operating Fiber Optic Systems,' is correlated with space simulated post retrieval terrestrial studies performed on the M0004 experiment. Temperature cycling measurements were performed on the active optical data links for the purpose of assessing link signal to noise ratio and bit error rate performance some 69 months following the experiment deployment in low Earth orbit. The early results indicate a high correlation between pre-orbit, orbit, and post-orbit functionality of the first known and longest space demonstration of operating fiber optic systems.
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Analytical performance assessment of orbital configurations
NASA Astrophysics Data System (ADS)
Hitzl, D. L.; Krakowski, D. C.
1981-08-01
The system analysis of an orbital communication network of N satellites has been conducted. Specifically, the problem of connecting, in an optimal way, a set of ground-based laser transmitters to a second set of ground receivers on another part of the earth via a number of relay satellites fitted with retroreflectors has been addressed. A computer program has been developed which can treat either the so-called 'single-bounce' or 'double-bounce' cases. Sample results included in this paper consider a double-bounce orbital network composed of 12 relay satellites in 6 hour elliptical orbits together with 16 transceiver (delivery) satellites in 4.8 hour elliptical orbits.
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NASA Technical Reports Server (NTRS)
Markos, H.
1978-01-01
Status of the computer programs dealing with space shuttle orbiter avionics is reported. Specific topics covered include: delivery status; SSW software; SM software; DL software; GNC software; level 3/4 testing; level 5 testing; performance analysis, SDL readiness for entry first article configuration inspection; and verification assessment.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
King-Hele, D.
1992-01-01
In this book, the author describes how orbital research developed to yield a rich harvest of knowledge about the earth and its atmosphere. King-Hele relates a personal account of this research based on analysis of satellite orbits between 1957 and 1990 conducted from the Royal Aircraft Establishment in Farnborough England. The early research methods used before the launch of Sputnik in 1957 are discussed.
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NASA Technical Reports Server (NTRS)
1974-01-01
The technical aspects of the Skylab-Orbital Workshop are discussed. Original concepts, goals, design philosophy, hardware, and testing are reported. The final flight configuration, overall test program, and mission performance are analyzed. The systems which are examined are: (1) the structural system, (2) the meteoroid shield systems, and (3) the environmental/thermal control subsystem.
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Orbit Determination Support for the Microwave Anisotropy Probe (MAP)
NASA Technical Reports Server (NTRS)
Bauer, Frank (Technical Monitor); Truong, Son H.; Cuevas, Osvaldo O.; Slojkowski, Steven
2003-01-01
NASA's Microwave Anisotropy Probe (MAP) was launched from the Cape Canaveral Air Force Station Complex 17 aboard a Delta II 7425-10 expendable launch vehicle on June 30, 2001. The spacecraft received a nominal direct insertion by the Delta expendable launch vehicle into a 185-km circular orbit with a 28.7deg inclination. MAP was then maneuvered into a sequence of phasing loops designed to set up a lunar swingby (gravity-assisted acceleration) of the spacecraft onto a transfer trajectory to a lissajous orbit about the Earth-Sun L2 Lagrange point, about 1.5 million km from Earth. Because of its complex orbital characteristics, the mission provided a unique challenge for orbit determination (OD) support in many orbital regimes. This paper summarizes the premission trajectory covariance error analysis, as well as actual OD results. The use and impact of the various tracking stations, systems, and measurements will be also discussed. Important lessons learned from the MAP OD support team will be presented. There will be a discussion of the challenges presented to OD support including the effects of delta-Vs at apogee as well as perigee, and the impact of the spacecraft attitude mode on the OD accuracy and covariance analysis.
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NASA Technical Reports Server (NTRS)
Helfrich, Cliff; Berry, David S.; Bhat, Ramachandra; Border, James; Graat, Eric; Halsell, Allen; Kruizinga, Gerhard; Lau, Eunice; Mottinger, Neil; Rush, Brian;
2015-01-01
In late 2013, the Indian Space Research Organization (ISRO) launched its "Mars Orbiter Mission" (MOM). ISRO engaged NASA's Jet Propulsion Laboratory (JPL) for navigation services to support ISRO's objectives of MOM achieving and maintaining Mars orbit. The navigation support included planning, documentation, testing, orbit determination, maneuver design /analysis, and tracking data analysis. Several of MOM's attributes had an impact on navigation processes, e.g., S -band telecommunications, Earth Orbit Phase maneuvers, and frequent angular momentum desaturation s (AMDs). The primary source of tracking data was NASA/ JPL's Deep Space Network (DSN); JPL also conducted a performance assessment of Indian Deep Space Network (IDSN) tracking data. Planning for the Mars Orbit Insertion (MOI) was complicated by a pressure regulator failure that created uncertainty regarding MOM's main engine and raised potential planetary protection issues. A successful main engine test late on approach resolved these issues; it was quickly followed by a successful MOI on 24-September - 2014 at 02:00 UTC. Less than a month later, Comet Siding Spring's Mars flyby necessitated plans to minimize potential spacecraft damage. At the time of this writing, MOM's orbital operations continue, and plans to extend JPL 's support are in progress. This paper covers the JPL 's support of MOM through the Comet Siding Spring event.
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Orbit Determination for the Lunar Reconnaissance Orbiter Using an Extended Kalman Filter
NASA Technical Reports Server (NTRS)
Slojkowski, Steven; Lowe, Jonathan; Woodburn, James
2015-01-01
Orbit determination (OD) analysis results are presented for the Lunar Reconnaissance Orbiter (LRO) using a commercially available Extended Kalman Filter, Analytical Graphics' Orbit Determination Tool Kit (ODTK). Process noise models for lunar gravity and solar radiation pressure (SRP) are described and OD results employing the models are presented. Definitive accuracy using ODTK meets mission requirements and is better than that achieved using the operational LRO OD tool, the Goddard Trajectory Determination System (GTDS). Results demonstrate that a Vasicek stochastic model produces better estimates of the coefficient of solar radiation pressure than a Gauss-Markov model, and prediction accuracy using a Vasicek model meets mission requirements over the analysis span. Modeling the effect of antenna motion on range-rate tracking considerably improves residuals and filter-smoother consistency. Inclusion of off-axis SRP process noise and generalized process noise improves filter performance for both definitive and predicted accuracy. Definitive accuracy from the smoother is better than achieved using GTDS and is close to that achieved by precision OD methods used to generate definitive science orbits. Use of a multi-plate dynamic spacecraft area model with ODTK's force model plugin capability provides additional improvements in predicted accuracy.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar; Sauer, Stephan P. A., E-mail: sauer@kiku.dk
2014-10-21
We discuss the effect of electron correlation on the unexpected differential sensitivity (UDS) in the {sup 1}J(C–H) coupling constant of CH{sub 4} using a decomposition into contributions from localized molecular orbitals and compare with the {sup 1}J(N–H) coupling constant in NH{sub 3}. In particular, we discuss the well known fact that uncorrelated coupled Hartree-Fock (CHF) calculations are not able to reproduce the UDS in methane. For this purpose we have implemented for the first time a localized molecular orbital analysis for the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes—SOPPA(CCSD) in the DALTON program. Comparing themore » changes in the localized orbital contributions at the correlated SOPPA and SOPPA(CCSD) levels and at the uncorrelated CHF level, we find that the latter overestimates the effect of stretching the bond between the coupled atoms on the contribution to the coupling from the localized bonding orbital between these atoms. This disturbs the subtle balance between the molecular orbital contributions, which lead to the UDS in methane.« less
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In-Orbit Collision Analysis for VEGA Second Flight
NASA Astrophysics Data System (ADS)
Volpi, M.; Fossati, T.; Battie, F.
2013-08-01
ELV, as prime contractor of the VEGA launcher, which operates in the protected LEO zone (up to 2000 km altitude), has to demonstrate that it abides by ESA debris mitigation rules, as well as by those imposed by the French Law on Space Operations (LOS). After the full success of VEGA qualification flight, the second flight(VV02) will extend the qualification domain of the launcher to multi-payload missions, with the release of two satellites (Proba-V and VNRedSat-1) and one Cubesat (ESTCube-1) on different SSO orbits The multi-payload adapter, VESPA, also separates its upper part before the second payload release. This paper will present the results of the long-term analyses on inorbit collision between these different bodies. Typical duration of propagation requested by ELV customer is around 50 orbits, requiring a state-of-the-art simulator able to compute efficiently orbits disturbs, usually neglected in launcher trajectory optimization itself. To address the issue of in-orbit collision, ELV has therefore developed its own simulator, POLPO [1], a FORTRAN code which performs the long-term propagation of the released objects trajectories and computes the mutual distance between them. The first part of the paper shall introduce the simulator itself, explaining the computation method chosen and briefly discussing the perturbing effects and their models taken into account in the tool, namely: - gravity field modeling (zonal and tesseral harmonics) - atmospheric model - solar pressure - third-body interaction A second part will describe the application of the in-orbit collision analysis to the second flight mission. Main characteristics of the second flight will be introduced, as well as the dispersions considered for the Monte-Carlo analysis performed. The results of the long-term collision analysis between all the separated bodies will then be presented and discussed.
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Human Mars Mission: Launch Window from Earth Orbit. Pt. 1
NASA Technical Reports Server (NTRS)
Young, Archie
1999-01-01
The determination of orbital window characteristics is of major importance in the analysis of human interplanetary missions and systems. The orbital launch window characteristics are directly involved in the selection of mission trajectories, the development of orbit operational concepts, and the design of orbital launch systems. The orbital launch window problem arises because of the dynamic nature of the relative geometry between outgoing (departure) asymptote of the hyperbolic escape trajectory and the earth parking orbit. The orientation of the escape hyperbola asymptotic relative to the earth is a function of time. The required hyperbola energy level also varies with time. In addition, the inertial orientation of the parking orbit is a function of time because of the perturbations caused by the Earth's oblateness. Thus, a coplanar injection onto the escape hyperbola can be made only at a point in time when the outgoing escape asymptote is contained by the plane of parking orbit. Even though this condition may be planned as a nominal situation, it will not generally represent the more probable injection geometry. The general case of an escape injection maneuver performed at a time other than the coplanar time will involve both a path angle and plane change and, therefore, a delta V penalty. Usually, because of the delta V penalty the actual departure injection window is smaller in duration than that determined by energy requirement alone. This report contains the formulation, characteristics, and test cases for five different launch window modes for Earth orbit. These modes are: 1) One impulsive maneuver from a Highly Elliptical Orbit (HEO); 2) Two impulsive maneuvers from a Highly Elliptical Orbit (HEO); 3) One impulsive maneuver from a Low Earth Orbit (LEO); 4) Two impulsive maneuvers form LEO; and 5) Three impulsive maneuvers form LEO. The formulation of these five different launch window modes provides a rapid means of generating realistic parametric data for space exploration studies. Also the formulation provides vector and geometrical data sufficient for use as a good starting point in detail trajectory analysis based on calculus of variations, steepest descent, or parameter optimization program techniques.
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Human Exploration Missions Study Launch Window from Earth Orbit
NASA Technical Reports Server (NTRS)
Young, Archie
2001-01-01
The determination of orbital launch window characteristics is of major importance in the analysis of human interplanetary missions and systems. The orbital launch window characteristics are directly involved in the selection of mission trajectories, the development of orbit operational concepts, and the design of orbital launch systems. The orbital launch window problem arises because of the dynamic nature of the relative geometry between outgoing (departure) asymptote of the hyperbolic escape trajectory and the earth parking orbit. The orientation of the escape hyperbola asymptotic relative to earth is a function of time. The required hyperbola energy level also varies with time. In addition, the inertial orientation of the parking orbit is a function of time because of the perturbations caused by the Earth's oblateness. Thus, a coplanar injection onto the escape hyperbola can be made only at a point in time when the outgoing escape asymptote is contained by the plane of parking orbit. Even though this condition may be planned as a nominal situation, it will not generally represent the more probable injection geometry. The general case of an escape injection maneuver performed at a time other than the coplanar time will involve both a path angle and plane change and, therefore, a Delta(V) penalty. Usually, because of the Delta(V) penalty the actual departure injection window is smaller in duration than that determined by energy requirement alone. This report contains the formulation, characteristics, and test cases for five different launch window modes for Earth orbit. These modes are: (1) One impulsive maneuver from a Low Earth Orbit (LEO), (2) Two impulsive maneuvers from LEO, (3) Three impulsive maneuvers from LEO, (4) One impulsive maneuvers from a Highly Elliptical Orbit (HEO), (5) Two impulsive maneuvers from a Highly Elliptical Orbit (HEO) The formulation of these five different launch window modes provides a rapid means of generating realistic parametric data for space exploration studies. Also the formulation provides vector and geometrical data sufficient for use as a good starting point in detail trajectory analysis based on calculus of variations, steepest descent, or parameter optimization program techniques.
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Premkumar, S; Jawahar, A; Mathavan, T; Kumara Dhas, M; Milton Franklin Benial, A
2015-03-05
The vibrational spectra of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile were recorded using fourier transform-infrared and fourier transform-Raman spectrometer. The optimized structural parameters, vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals, thermodynamic properties, temperature dependence of thermodynamic parameters, first order hyperpolarizability and natural bond orbital calculations of the molecule were performed using the Gaussian 09 program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using the VEDA 4.0 program. The calculated first order hyperpolarizability of ABOBPC molecule was obtained as 6.908×10(-30) issue, which was 10.5 times greater than urea. The nonlinear optical activity of the molecule was also confirmed by the frontier molecular orbitals and natural bond orbital analysis. The frontier molecular orbitals analysis shows that the lower energy gap of the molecule, which leads to the higher value of first order hyperpolarizability. The natural bond orbital analysis indicates that the nonlinear optical activity of the molecule arises due to the π→π(∗) transitions. The Mulliken atomic charge distribution confirms the presence of intramolecular charge transfer within the molecule. The reactive site of the molecule was predicted from the molecular electrostatic potential contour map. The values of thermo dynamic parameters were increasing with increasing temperature. Copyright © 2014 Elsevier B.V. All rights reserved.
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NASA Research Center Contributions to Space Shuttle Return to Flight (SSRTF)
NASA Technical Reports Server (NTRS)
Cockrell, Charles E., Jr.; Barnes, Robert S.; Belvin, Harry L.; Allmen, John; Otero, Angel
2005-01-01
Contributions provided by the NASA Research Centers to key Space Shuttle return-to-flight milestones, with an emphasis on debris and Thermal Protection System (TPS) damage characterization, are described herein. Several CAIB recommendations and Space Shuttle Program directives deal with the mitigation of external tank foam insulation as a debris source, including material characterization as well as potential design changes, and an understanding of Orbiter TPS material characteristics, damage scenarios, and repair options. Ames, Glenn, and Langley Research Centers have performed analytic studies, conducted experimental testing, and developed new technologies, analysis tools, and hardware to contribute to each of these recommendations. For the External Tank (ET), these include studies of spray-on foam insulation (SOFI), investigations of potential design changes, and applications of advanced non-destructive evaluation (NDE) technologies to understand ET TPS shedding during liftoff and ascent. The end-to-end debris assessment included transport analysis to determine the probabilities of impact for various debris sources. For the Orbiter, methods were developed, and validated through experimental testing, to determine thresholds for potential damage of Orbiter TPS components. Analysis tools were developed and validated for on-orbit TPS damage assessments, especially in the area of aerothermal environments. Advanced NDE technologies were also applied to the Orbiter TPS components, including sensor technologies to detect wing leading edge impacts during liftoff and ascent. Work is continuing to develop certified TPS repair options and to develop improved methodologies for reinforced carbon-carbon (RCC) damage progression to assist in on-orbit repair decision philosophy.
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Chaotic dynamics of Comet 1P/Halley: Lyapunov exponent and survival time expectancy
NASA Astrophysics Data System (ADS)
Muñoz-Gutiérrez, M. A.; Reyes-Ruiz, M.; Pichardo, B.
2015-03-01
The orbital elements of Comet Halley are known to a very high precision, suggesting that the calculation of its future dynamical evolution is straightforward. In this paper we seek to characterize the chaotic nature of the present day orbit of Comet Halley and to quantify the time-scale over which its motion can be predicted confidently. In addition, we attempt to determine the time-scale over which its present day orbit will remain stable. Numerical simulations of the dynamics of test particles in orbits similar to that of Comet Halley are carried out with the MERCURY 6.2 code. On the basis of these we construct survival time maps to assess the absolute stability of Halley's orbit, frequency analysis maps to study the variability of the orbit, and we calculate the Lyapunov exponent for the orbit for variations in initial conditions at the level of the present day uncertainties in our knowledge of its orbital parameters. On the basis of our calculations of the Lyapunov exponent for Comet Halley, the chaotic nature of its motion is demonstrated. The e-folding time-scale for the divergence of initially very similar orbits is approximately 70 yr. The sensitivity of the dynamics on initial conditions is also evident in the self-similarity character of the survival time and frequency analysis maps in the vicinity of Halley's orbit, which indicates that, on average, it is unstable on a time-scale of hundreds of thousands of years. The chaotic nature of Halley's present day orbit implies that a precise determination of its motion, at the level of the present-day observational uncertainty, is difficult to predict on a time-scale of approximately 100 yr. Furthermore, we also find that the ejection of Halley from the Solar system or its collision with another body could occur on a time-scale as short as 10 000 yr.
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Lukens, Wayne W.; Speldrich, Manfred; Yang, Ping; ...
2016-05-31
The electronic structures of 4f 3/5f 3 Cp" 3M and Cp" 3M·alkylisocyanide complexes, where Cp" is 1,3-bis-(trimethylsilyl)cyclopentadienyl, are explored with a focus on the splitting of the f-orbitals, which provides information about the strengths of the metal–ligand interactions. While the f-orbital splitting in many lanthanide complexes has been reported in detail, experimental determination of the f-orbital splitting in actinide complexes remains rare in systems other than halide and oxide compounds, since the experimental approach, crystal field analysis, is generally significantly more difficult for actinide complexes than for lanthanide complexes. In this study, a set of analogous neodymium(III) and uranium(III) tris-cyclopentadienylmore » complexes and their isocyanide adducts was characterized by electron paramagnetic resonance (EPR) spectroscopy and magnetic susceptibility. The crystal field model was parameterized by combined fitting of EPR and susceptibility data, yielding an accurate description of f-orbital splitting. The isocyanide derivatives were also studied using density functional theory, resulting in f-orbital splitting that is consistent with crystal field fitting, and by multi-reference wavefunction calculations that support the electronic structure analysis derived from the crystal-field calculations. The results highlight that the 5f-orbitals, but not the 4f-orbitals, are significantly involved in bonding to the isocyanide ligands. The main interaction between isocyanide ligand and the metal center is a σ-bond, with additional 5f to π* donation for the uranium complexes. As a result, while interaction with the isocyanide π*-orbitals lowers the energies of the 5f xz2 and 5f yz2-orbitals, spin–orbit coupling greatly reduces the population of 5f xz2 and 5f yz2 in the ground state.« less
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Independent Orbiter Assessment (IOA): Analysis of the landing/deceleration subsystem
NASA Technical Reports Server (NTRS)
Compton, J. M.; Beaird, H. G.; Weissinger, W. D.
1987-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Landing/Deceleration Subsystem hardware. The Landing/Deceleration Subsystem is utilized to allow the Orbiter to perform a safe landing, allowing for landing-gear deploy activities, steering and braking control throughout the landing rollout to wheel-stop, and to allow for ground-handling capability during the ground-processing phase of the flight cycle. Specifically, the Landing/Deceleration hardware consists of the following components: Nose Landing Gear (NLG); Main Landing Gear (MLG); Brake and Antiskid (B and AS) Electrical Power Distribution and Controls (EPD and C); Nose Wheel Steering (NWS); and Hydraulics Actuators. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode. Due to the lack of redundancy in the Landing/Deceleration Subsystems there is a high number of critical items.
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Independent Orbiter Assessment (IOA): Analysis of the extravehicular mobility unit
NASA Technical Reports Server (NTRS)
Raffaelli, Gary G.
1986-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items (PCIs). To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Extravehicular Mobility Unit (EMU) hardware. The EMU is an independent anthropomorphic system that provides environmental protection, mobility, life support, and communications for the Shuttle crewmember to perform Extravehicular Activity (EVA) in Earth orbit. Two EMUs are included on each baseline Orbiter mission, and consumables are provided for three two-man EVAs. The EMU consists of the Life Support System (LSS), Caution and Warning System (CWS), and the Space Suit Assembly (SSA). Each level of hardware was evaluated and analyzed for possible failure modes and effects. The majority of these PCIs are resultant from failures which cause loss of one or more primary functions: pressurization, oxygen delivery, environmental maintenance, and thermal maintenance. It should also be noted that the quantity of PCIs would significantly increase if the SOP were to be treated as an emergency system rather than as an unlike redundant element.
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Orbit Determination of Spacecraft in Earth-Moon L1 and L2 Libration Point Orbits
NASA Technical Reports Server (NTRS)
Woodard, Mark; Cosgrove, Daniel; Morinelli, Patrick; Marchese, Jeff; Owens, Brandon; Folta, David
2011-01-01
The ARTEMIS mission, part of the THEMIS extended mission, is the first to fly spacecraft in the Earth-Moon Lissajous regions. In 2009, two of the five THEMIS spacecraft were redeployed from Earth-centered orbits to arrive in Earth-Moon Lissajous orbits in late 2010. Starting in August 2010, the ARTEMIS P1 spacecraft executed numerous stationkeeping maneuvers, initially maintaining a lunar L2 Lissajous orbit before transitioning into a lunar L1 orbit. The ARTEMIS P2 spacecraft entered a L1 Lissajous orbit in October 2010. In April 2011, both ARTEMIS spacecraft will suspend Lissajous stationkeeping and will be maneuvered into lunar orbits. The success of the ARTEMIS mission has allowed the science team to gather unprecedented magnetospheric measurements in the lunar Lissajous regions. In order to effectively perform lunar Lissajous stationkeeping maneuvers, the ARTEMIS operations team has provided orbit determination solutions with typical accuracies on the order of 0.1 km in position and 0.1 cm/s in velocity. The ARTEMIS team utilizes the Goddard Trajectory Determination System (GTDS), using a batch least squares method, to process range and Doppler tracking measurements from the NASA Deep Space Network (DSN), Berkeley Ground Station (BGS), Merritt Island (MILA) station, and United Space Network (USN). The team has also investigated processing of the same tracking data measurements using the Orbit Determination Tool Kit (ODTK) software, which uses an extended Kalman filter and recursive smoother to estimate the orbit. The orbit determination results from each of these methods will be presented and we will discuss the advantages and disadvantages associated with using each method in the lunar Lissajous regions. Orbit determination accuracy is dependent on both the quality and quantity of tracking measurements, fidelity of the orbit force models, and the estimation techniques used. Prior to Lissajous operations, the team determined the appropriate quantity of tracking measurements that would be needed to meet the required orbit determination accuracies. Analysts used the Orbit Determination Error Analysis System (ODEAS) to perform covariance analyses using various tracking data schedules. From this analysis, it was determined that 3.5 hours of DSN TRK-2-34 range and Doppler tracking data every other day would suffice to meet the predictive orbit knowledge accuracies in the Lissajous region. The results of this analysis are presented. Both GTDS and ODTK have high-fidelity environmental orbit force models that allow for very accurate orbit estimation in the lunar Lissajous regime. These models include solar radiation pressure, Earth and Moon gravity models, third body gravitational effects from the Sun, and to a lesser extent third body gravitational effects from Jupiter, Venus, Saturn, and Mars. Increased position and velocity uncertainties following each maneuver, due to small execution performance errors, requires that several days of post-maneuver tracking data be processed to converge on an accurate post-maneuver orbit solution. The effects of maneuvers on orbit determination accuracy will be presented, including a comparison of the batch least squares technique to the extended Kalman filter/smoother technique. We will present the maneuver calibration results derived from processing post-maneuver tracking data. A dominant error in the orbit estimation process is the uncertainty in solar radiation pressure and the resultant force on the spacecraft. An estimation of this value can include many related factors, such as the uncertainty in spacecraft reflectivity and surface area which is a function of spacecraft orientation (spin-axis attitude), uncertainty in spacecraft wet mass, and potential seasonal variability due to the changing direction of the Sun line relative to the Earth-Moon Lissajous reference frame. In addition, each spacecraft occasionally enters into Earth or Moon penumbra or umbra and these shadow crossings reduche solar radiation force for several hours. The effects of these events on orbit determination accuracy will be presented. In order to plan for upcoming stationkeeping maneuvers, the maneuver planning team must take the current orbit estimate, propagate it forward to the planned maneuver time, and determine the optimal maneuver to maintain the Lissajous orbit for one or more revolutions. The propagation is performed using a Runge-Kutta 7/8 integrator and typically the position and velocity uncertainty increases with propagation time, increasing the overall uncertainty of the orbit state at the maneuver execution time. The effect of orbit knowledge uncertainty on stationkeeping operations will be presented.
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NASA Technical Reports Server (NTRS)
1976-01-01
Program plans, schedules, and costs are determined for a synchronous orbit-based power generation and relay system. Requirements for the satellite solar power station (SSPS) and the power relay satellite (PRS) are explored. Engineering analysis of large solar arrays, flight mechanics and control, transportation, assembly and maintenance, and microwave transmission are included.
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Development of in-orbit refocusing mechanism for SpaceEye-1 electro-optical payload
NASA Astrophysics Data System (ADS)
Lee, Minwoo; Kim, Jongun; Chang, Jin-Soo; Kang, Myung-Seok
2016-09-01
SpaceEye-1 earth observation satellite, developed by Satrec Initiative Co. Ltd., is a 300 kg scale spacecraft with high resolution electro-optical payload (EOS-D) which performs 1 m GSD, 12 km swath in low earth orbit. Metering structure of EOS-D is manufactured with Carbon Fiber Reinforced Plastic (CFRP). Due to the moisture emission from CFRP metering structure, this spaceborne electro-optical payload undergoes shrinkage after orbit insertion. The shrinkage of metering structure causes change of the distance between primary and secondary mirror. In order to compensate the moisture shrinkage effect, two types of thermal refocusing mechanism were developed, analyzed and applied to EOS-D. Thermal analysis simulating in-orbit thermal condition and thermo-elastic displacement analysis was conducted to calculate the performance of refocusing mechanism. For each EOS-D telescope, analytical refocusing range (displacement change between primary and secondary mirror) was 2.5 um and 3.6 um. Thus, the refocusing mechanism can compensate the dimensional instability of metering structure caused by moisture emission. Furthermore, modal, static and wavefront error analysis was conducted in order to evaluate natural frequency, structural stability and optical performance. As a result, it can be concluded that the refocusing system of EOS-D payload can perform its function in orbit.
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Volumetric analysis of chronic maxillary atelectasis.
Lin, Giant C; Sedaghat, Ahmad R; Bleier, Benjamin S; Holbrook, Eric H; Busaba, Nicolas Y; Yoon, Michael K; Gray, Stacey T
2015-01-01
The relationship between orbit and maxillary sinus volumes in patients with chronic maxillary atelectasis (CMA), commonly known as silent sinus syndrome if enophthalmos is present, is poorly understood. A retrospective review of 22 patients who underwent endoscopic sinus surgery (ESS) for CMA from 2005 to 2013 was performed. Computed tomography (CT) images were analyzed using OsiriX 5.8.2 software for volumetric analysis of the orbit and maxillary sinus at presentation and after surgical treatment with ESS. Pretreatment mean orbit volumes on the diseased side (DS) and the contralateral side (CS) were 29.22 and 26.50 mL, respectively (p < 0.001); mean sinus volumes on the DS and CS were 8.51 and 17.20 mL, respectively (p < 0.001); and pretreatment mean midorbit heights (MOHs) on the DS and CS were 3.39 cm and 3.07 cm, respectively (p < 0.001). The percent decrease in sinus volume on the DS compared to that on the CS did not correlate significantly with the percent orbit-volume increase. Enophthalmos was present in nine (41%) patients, and diplopia was present in three (14%) patients. The measured degree of increased orbit volume and decreased sinus volume secondary to CMA did not significantly predict the presence of enophthalmos at presentation. Seven patients underwent sinus CT more than 6 months after ESS. In these patients, orbit volume on the DS decreased from 29.67 to 27.52 mL (p = 0.005), and sinus volume on the DS increased from 9.78 to 11.84 mL (p = 0.08). Volumetric analysis is a powerful and novel method for objectively demonstrating the degree of orbit expansion and maxillary sinus contraction seen with CMA. Spontaneous maxillary sinus expansion and a decrease in orbit volume can occur after ESS, but post-ESS volumes do not return to the normal volume of the CS.
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Comerci, M; Elefante, A; Strianese, D; Senese, R; Bonavolontà, P; Alfano, B; Bonavolontà, B; Brunetti, A
2013-08-01
This study was designed to validate a novel semi-automated segmentation method to measure regional intra-orbital fat tissue volume in Graves' ophthalmopathy. Twenty-four orbits from 12 patients with Graves' ophthalmopathy, 24 orbits from 12 controls, ten orbits from five MRI study simulations and two orbits from a digital model were used. Following manual region of interest definition of the orbital volumes performed by two operators with different levels of expertise, an automated procedure calculated intra-orbital fat tissue volumes (global and regional, with automated definition of four quadrants). In patients with Graves' disease, clinical activity score and degree of exophthalmos were measured and correlated with intra-orbital fat volumes. Operator performance was evaluated and statistical analysis of the measurements was performed. Accurate intra-orbital fat volume measurements were obtained with coefficients of variation below 5%. The mean operator difference in total fat volume measurements was 0.56%. Patients had significantly higher intra-orbital fat volumes than controls (p<0.001 using Student's t test). Fat volumes and clinical score were significantly correlated (p<0.001). The semi-automated method described here can provide accurate, reproducible intra-orbital fat measurements with low inter-operator variation and good correlation with clinical data.
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Orbit Clustering Based on Transfer Cost
NASA Technical Reports Server (NTRS)
Gustafson, Eric D.; Arrieta-Camacho, Juan J.; Petropoulos, Anastassios E.
2013-01-01
We propose using cluster analysis to perform quick screening for combinatorial global optimization problems. The key missing component currently preventing cluster analysis from use in this context is the lack of a useable metric function that defines the cost to transfer between two orbits. We study several proposed metrics and clustering algorithms, including k-means and the expectation maximization algorithm. We also show that proven heuristic methods such as the Q-law can be modified to work with cluster analysis.
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Independent Orbiter Assessment (IOA): Analysis of the purge, vent and drain subsystem
NASA Technical Reports Server (NTRS)
Bynum, M. C., III
1987-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter PV and D (Purge, Vent and Drain) Subsystem hardware. The PV and D Subsystem controls the environment of unpressurized compartments and window cavities, senses hazardous gases, and purges Orbiter/ET Disconnect. The subsystem is divided into six systems: Purge System (controls the environment of unpressurized structural compartments); Vent System (controls the pressure of unpressurized compartments); Drain System (removes water from unpressurized compartments); Hazardous Gas Detection System (HGDS) (monitors hazardous gas concentrations); Window Cavity Conditioning System (WCCS) (maintains clear windows and provides pressure control of the window cavities); and External Tank/Orbiter Disconnect Purge System (prevents cryo-pumping/icing of disconnect hardware). Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode. Four of the sixty-two failure modes analyzed were determined as single failures which could result in the loss of crew or vehicle. A possible loss of mission could result if any of twelve single failures occurred. Two of the criticality 1/1 failures are in the Window Cavity Conditioning System (WCCS) outer window cavity, where leakage and/or restricted flow will cause failure to depressurize/repressurize the window cavity. Two criticality 1/1 failures represent leakage and/or restricted flow in the Orbiter/ET disconnect purge network which prevent cryopumping/icing of disconnect hardware. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode.
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Independent Orbiter Assessment (IOA): Analysis of the body flap subsystem
NASA Technical Reports Server (NTRS)
Wilson, R. E.; Riccio, J. R.
1986-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items (PCIs). To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The independent analysis results for the Orbiter Body Flap (BF) subsystem hardware are documented. The BF is a large aerosurface located at the trailing edge of the lower aft fuselage of the Orbiter. The proper function of the BF is essential during the dynamic flight phases of ascent and entry. During the ascent phase of flight, the BF trails in a fixed position. For entry, the BF provides elevon load relief, trim control, and acts as a heat shield for the main engines. Specifically, the BF hardware comprises the following components: Power Drive Unit (PDU), rotary actuators, and torque tubes. The IOA analysis process utilized available BF hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode. Of the 35 failure modes analyzed, 19 were determined to be PCIs.
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Jahn-Teller versus quantum effects in the spin-orbital material LuVO 3
Skoulatos, M.; Toth, S.; Roessli, B.; ...
2015-04-13
In this article, we report on combined neutron and resonant x-ray scattering results, identifying the nature of the spin-orbital ground state and magnetic excitations in LuVO 3 as driven by the orbital parameter. In particular, we distinguish between models based on orbital-Peierls dimerization, taken as a signature of quantum effects in orbitals, and Jahn-Teller distortions, in favor of the latter. In order to solve this long-standing puzzle, polarized neutron beams were employed as a prerequisite in order to solve details of the magnetic structure, which allowed quantitative intensity analysis of extended magnetic-excitation data sets. The results of this detailed studymore » enabled us to draw definite conclusions about the classical versus quantum behavior of orbitals in this system and to discard the previous claims about quantum effects dominating the orbital physics of LuVO 3 and similar systems.« less
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Coulomb-free and Coulomb-distorted recolliding quantum orbits in photoelectron holography
NASA Astrophysics Data System (ADS)
Maxwell, A. S.; Figueira de Morisson Faria, C.
2018-06-01
We perform a detailed analysis of the different types of orbits in the Coulomb quantum orbit strong-field approximation (CQSFA), ranging from direct to those undergoing hard collisions. We show that some of them exhibit clear counterparts in the standard formulations of the strong-field approximation for direct and rescattered above-threshold ionization, and show that the standard orbit classification commonly used in Coulomb-corrected models is over-simplified. We identify several types of rescattered orbits, such as those responsible for the low-energy structures reported in the literature, and determine the momentum regions in which they occur. We also find formerly overlooked interference patterns caused by backscattered Coulomb-corrected orbits and assess their effect on photoelectron angular distributions. These orbits improve the agreement of photoelectron angular distributions computed with the CQSFA with the outcome of ab initio methods for high energy phtotoelectrons perpendicular to the field polarization axis.
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NASA Technical Reports Server (NTRS)
Thurman, Sam W.; Estefan, Jeffrey A.
1991-01-01
Approximate analytical models are developed and used to construct an error covariance analysis for investigating the range of orbit determination accuracies which might be achieved for typical Mars approach trajectories. The sensitivity or orbit determination accuracy to beacon/orbiter position errors and to small spacecraft force modeling errors is also investigated. The results indicate that the orbit determination performance obtained from both Doppler and range data is a strong function of the inclination of the approach trajectory to the Martian equator, for surface beacons, and for orbiters, the inclination relative to the orbital plane. Large variations in performance were also observed for different approach velocity magnitudes; Doppler data in particular were found to perform poorly in determining the downtrack (along the direction of flight) component of spacecraft position. In addition, it was found that small spacecraft acceleration modeling errors can induce large errors in the Doppler-derived downtrack position estimate.
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HY-2A altimetry satellite GPS orbits processing and performances
NASA Astrophysics Data System (ADS)
Mercier, F.; Houry, S.; Couhert, A.; Cerri, L.
2012-04-01
The Chinese HY-2A altimetry satellite is on the mission orbit since 1st october 2011. This satellite uses a Doris receiver (French cooperation), a GPS receiver and a SLR retro-reflector for the precise orbit determination. The GPS is a dual frequency semi-codeless receiver. Precise orbits are computed at CNES on the basis of 7 days arcs since the beginning of the mission (repeat cycle is 14 days). This presentation describes the current processing performed at CNES for this satellite. The GPS only orbits perform very well and are compared with the Doris only orbits (floating ambiguity resolution, as for Jason 1 and 2). SLR measurements are also available at ILRS, and allow an external validation of the actual radial orbit performance. This talk adresses the current status of POE solutions and the prospects for improvement based on the preliminary analysis of the tracking data.
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NASA Astrophysics Data System (ADS)
Li, Daohai; Christou, Apostolos A.
2017-09-01
In extending the analysis of the four secular resonances between close orbits in Li and Christou (Celest Mech Dyn Astron 125:133-160, 2016) (Paper I), we generalise the semianalytical model so that it applies to both prograde and retrograde orbits with a one-to-one map between the resonances in the two regimes. We propose the general form of the critical angle to be a linear combination of apsidal and nodal differences between the two orbits b_1 Δ π + b_2 Δ Ω, forming a collection of secular resonances in which the ones studied in Paper I are among the strongest. Test of the model in the orbital vicinity of massive satellites with physical and orbital parameters similar to those of the irregular satellites Himalia at Jupiter and Phoebe at Saturn shows that {>}20 and {>}40% of phase space is affected by these resonances, respectively. The survivability of the resonances is confirmed using numerical integration of the full Newtonian equations of motion. We observe that the lowest order resonances with b_1+|b_2|≤ 3 persist, while even higher-order resonances, up to b_1+|b_2|≥ 7, survive. Depending on the mass, between 10 and 60% of the integrated test particles are captured in these secular resonances, in agreement with the phase space analysis in the semianalytical model.
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Independent Orbiter Assessment (IOA): Assessment of the active thermal control system
NASA Technical Reports Server (NTRS)
Sinclair, S. K.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed an analysis of the Active Thermal Control System (ATCS) hardware, generating draft failure modes and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The IOA results were then compared to the available NASA FMEA/CIL data. Discrepancies from the comparison were documented, and where enough information was available, recommendations for resolution of the discrepancies were made. This report documents the results of that comparison for the Orbiter ATCS hardware. The IOA product for the ATCS independent analysis consisted of 310 failure mode worksheets that resulted in 101 potential critical items (PCI) being identified. A comparison was made to the available NASA data which consisted of 252 FMEAs and 109 CIL items.
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NASA Technical Reports Server (NTRS)
Baker, V. R. (Principal Investigator); Holz, R. K.; Hulke, S. D.; Patton, P. C.; Penteado, M. M.
1975-01-01
The author has identified the following significant results. Development of a quantitative hydrogeomorphic approach to flood hazard evaluation was hindered by (1) problems of resolution and definition of the morphometric parameters which have hydrologic significance, and (2) mechanical difficulties in creating the necessary volume of data for meaningful analysis. Measures of network resolution such as drainage density and basin Shreve magnitude indicated that large scale topographic maps offered greater resolution than small scale suborbital imagery and orbital imagery. The disparity in network resolution capabilities between orbital and suborbital imagery formats depends on factors such as rock type, vegetation, and land use. The problem of morphometric data analysis was approached by developing a computer-assisted method for network analysis. The system allows rapid identification of network properties which can then be related to measures of flood response.
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Lattice Commissioning Stretgy Simulation for the B Factory
DOE Office of Scientific and Technical Information (OSTI.GOV)
Lee, M.; Whittum, D.; Yan, Y.
2011-08-26
To prepare for the PEP-II turn on, we have studied one commissioning strategy with simulated lattice errors. Features such as difference and absolute orbit analysis and correction are discussed. To prepare for the commissioning of the PEP-II injection line and high energy ring (HER), we have developed a system for on-line orbit analysis by merging two existing codes: LEGO and RESOLVE. With the LEGO-RESOLVE system, we can study the problem of finding quadrupole alignment and beam position (BPM) offset errors with simulated data. We have increased the speed and versatility of the orbit analysis process by using a command filemore » written in a script language designed specifically for RESOLVE. In addition, we have interfaced the LEGO-RESOLVE system to the control system of the B-Factory. In this paper, we describe online analysis features of the LEGO-RESOLVE system and present examples of practical applications.« less
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NASA Technical Reports Server (NTRS)
Schmeckpeper, K. R.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA first completed an analysis of the Electrical Power Distribution and Control (EPD and C) hardware, generating draft failure modes and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The IOA results were then compared to the NASA FMEA/CIL baseline with proposed Post 51-L updates included. A resolution of each discrepancy from the comparison is provided through additional analysis as required. This report documents the results of that comparison for the Orbiter EPD and C hardware. Volume 3 continues the presentation of IOA worksheets and contains the potential critical items list and the NASA FMEA to IOA worksheet cross reference and recommendations.
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NASA Technical Reports Server (NTRS)
Saiidi, M. J.
1988-01-01
The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA effort first completed an analysis of the atmospheric Revitalization Pressure Control Subsystem (ARPCS) hardware, generating draft failure modes and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The IOA results were then compared to the NASA FMEA/CIL proposed Post 51-L updates based upon the CCB/PRCB presentations and an informal criticality summary listing. A discussion of each discrepancy from the comparison is provided through additional analysis as required. These discrepancies were flagged as issues, and recommendations were made based on the FMEA data available at the time. This report documents the results of that comparison for the Orbiter ARPCS hardware.
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NASA Technical Reports Server (NTRS)
Folkner, W. M.; Border, J. S.; Nandi, S.; Zukor, K. S.
1993-01-01
A new radio metric positioning technique has demonstrated improved orbit determination accuracy for the Magellan and Pioneer Venus Orbiter orbiters. The new technique, known as Same-Beam Interferometry (SBI), is applicable to the positioning of multiple planetary rovers, landers, and orbiters which may simultaneously be observed in the same beamwidth of Earth-based radio antennas. Measurements of carrier phase are differenced between spacecraft and between receiving stations to determine the plane-of-sky components of the separation vector(s) between the spacecraft. The SBI measurements complement the information contained in line-of-sight Doppler measurements, leading to improved orbit determination accuracy. Orbit determination solutions have been obtained for a number of 48-hour data arcs using combinations of Doppler, differenced-Doppler, and SBI data acquired in the spring of 1991. Orbit determination accuracy is assessed by comparing orbit solutions from adjacent data arcs. The orbit solution differences are shown to agree with expected orbit determination uncertainties. The results from this demonstration show that the orbit determination accuracy for Magellan obtained by using Doppler plus SBI data is better than the accuracy achieved using Doppler plus differenced-Doppler by a factor of four and better than the accuracy achieved using only Doppler by a factor of eighteen. The orbit determination accuracy for Pioneer Venus Orbiter using Doppler plus SBI data is better than the accuracy using only Doppler data by 30 percent.
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Fast global orbit feedback system in PLS-II
NASA Astrophysics Data System (ADS)
Lee, J.; Kim, C.; Kim, J. M.; Kim, K. R.; Lee, E. H.; Lee, J. W.; Lee, T. Y.; Park, C. D.; Shin, S.; Yoon, J. C.; Cho, W. S.; Park, G. S.; Kim, S. C.
2016-12-01
The transverse position of the electron beam in the Pohang Light Source-II is stabilized by the global orbit feedback system. A slow orbit feedback system has been operating at 2 Hz, and a fast orbit feedback (FOFB) system at 813 Hz was installed recently. This FOFB system consists of 96 electron-beam-position monitors, 48 horizontal fast correctors, 48 vertical fast correctors and Versa Module Europa bus control system. We present the design and implementation of the FOFB system and its test result. Simulation analysis is presented and future improvements are suggested.
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NanoSat Constellation Mission Design
NASA Technical Reports Server (NTRS)
Concha, Marco; DeFazio, Robert
1998-01-01
The NanoSat constellation concept mission proposes simultaneous operation of multiple swarms of as many as 22 identical 10 kg spacecraft per swarm. The various orbits in a NanoSat swarm vary from 3x12 to 3x42 R(sub e) in geometry. In this report the unique flight dynamics issues of this constellation satellite mission design are addressed. Studies include orbit design, orbit determination, and error analysis. A preliminary survey determined the orbital parameters that would limit the maximum shadow condition while providing adequate ground station access for three ground stations.
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Launch window analysis in a new perspective with examples of departures from Earth to Mars
NASA Technical Reports Server (NTRS)
Thibodeau, J. R., III; Bond, V. R.
1972-01-01
Earth-departure windows are investigated for two round trip stopover missions to Mars. These are the 1981 inbound Venus swingby mission and the 1986 direct minimum-energy mission. The secular effects of planetary oblateness are used to predict the motion of the parking orbit. A procedure is developed for matching the motion of the parking orbit and the escape asymptote. Earth-departure velocity penalties, caused by orbital plane misalinement, are reduced by synchronizing the motion of the parking orbit and the escape trajectory.
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Local nature of impurity induced spin-orbit torques
NASA Astrophysics Data System (ADS)
Nikolaev, Sergey; Kalitsov, Alan; Chshiev, Mairbec; Mryasov, Oleg
Spin-orbit torques are of a great interest due to their potential applications for spin electronics. Generally, it originates from strong spin orbit coupling of heavy 4d/5d elements and its mechanism is usually attributed either to the Spin Hall effect or Rashba spin-orbit coupling. We have developed a quantum-mechanical approach based on the non-equilibrium Green's function formalism and tight binding Hamiltonian model to study spin-orbit torques and extended our theory for the case of extrinsic spin-orbit coupling induced by impurities. For the sake of simplicity, we consider a magnetic material on a two dimensional lattice with a single non-magnetic impurity. However, our model can be easily extended for three dimensional layered heterostructures. Based on our calculations, we present the detailed analysis of the origin of local spin-orbit torques and persistent charge currents around the impurity, that give rise to spin-orbit torques even in equilibrium and explain the existence of anisotropy.