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Crown Group Lejeuneaceae and Pleurocarpous Mosses in Early Eocene (Ypresian) Indian Amber.
PubMed
Heinrichs, Jochen; Scheben, Armin; Bechteler, Julia; Lee, Gaik Ee; Schäfer-Verwimp, Alfons; Hedenäs, Lars; Singh, Hukam; Pócs, Tamás; Nascimbene, Paul C; Peralta, Denilson F; Renner, Matt; Schmidt, Alexander R
2016-01-01
Cambay amber originates from the warmest period of the Eocene, which is also well known for the appearance of early angiosperm-dominated megathermal forests. The humid climate of these forests may have triggered the evolution of epiphytic lineages of bryophytes; however, early Eocene fossils of bryophytes are rare. Here, we present evidence for lejeuneoid liverworts and pleurocarpous mosses in Cambay amber. The preserved morphology of the moss fossil is inconclusive for a detailed taxonomic treatment. The liverwort fossil is, however, distinctive; its zig-zagged stems, suberect complicate-bilobed leaves, large leaf lobules, and small, deeply bifid underleaves suggest a member of Lejeuneaceae subtribe Lejeuneinae (Harpalejeunea, Lejeunea, Microlejeunea). We tested alternative classification possibilities by conducting divergence time estimates based on DNA sequence variation of Lejeuneinae using the age of the fossil for corresponding age constraints. Consideration of the fossil as a stem group member of Microlejeunea or Lejeunea resulted in an Eocene to Late Cretaceous age of the Lejeuneinae crown group. This reconstruction is in good accordance with published divergence time estimates generated without the newly presented fossil evidence. Balancing available evidence, we describe the liverwort fossil as the extinct species Microlejeunea nyiahae, representing the oldest crown group fossil of Lejeuneaceae.
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The effect on drink sales of removal of unhealthy drinks from display in a self-service café.
PubMed
Huse, Oliver; Blake, Miranda R; Brooks, Ruby; Corben, Kirstan; Peeters, Anna
2016-12-01
The present study assessed the impact of the retailer-led removal of unhealthy beverages from display at a self-service café within a major health service. While unhealthy beverages remained available from behind the counter upon request, this was not communicated directly to customers. Drinks were categorised based on the state government nutrient profiling system, classifying drinks as 'green' (best choices), 'amber' (choose carefully) and 'red' (limit). Total drink sales (as number of items sold per week) in the café were measured for five weeks. All unhealthy 'red' beverages were removed from display (but were still available for purchase) and the sales of all beverages were measured for another six weeks. We found that, in response to this strategy, the proportion of 'red' drinks sold decreased from 33 % to 10 % of total drink sales. As 'amber' and 'green' drink sales increased in response to this strategy, total retailer sales remained steady. Most consumers appeared to switch to purchasing 'amber' drinks rather than the healthiest option, 'green' drinks. The removal of unhealthy beverages from display can result in consumers making healthier purchases, while not significantly affecting retailers' sales.
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A Practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules.
PubMed
Mendieta-Moreno, Jesús I; Marcos-Alcalde, Iñigo; Trabada, Daniel G; Gómez-Puertas, Paulino; Ortega, José; Mendieta, Jesús
2015-01-01
Quantum mechanics/molecular mechanics (QM/MM) methods are excellent tools for the modeling of biomolecular reactions. Recently, we have implemented a new QM/MM method (Fireball/Amber), which combines an efficient density functional theory method (Fireball) and a well-recognized molecular dynamics package (Amber), offering an excellent balance between accuracy and sampling capabilities. Here, we present a detailed explanation of the Fireball method and Fireball/Amber implementation. We also discuss how this tool can be used to analyze reactions in biomolecules using steered molecular dynamics simulations. The potential of this approach is shown by the analysis of a reaction catalyzed by the enzyme triose-phosphate isomerase (TIM). The conformational space and energetic landscape for this reaction are analyzed without a priori assumptions about the protonation states of the different residues during the reaction. The results offer a detailed description of the reaction and reveal some new features of the catalytic mechanism. In particular, we find a new reaction mechanism that is characterized by the intramolecular proton transfer from O1 to O2 and the simultaneous proton transfer from Glu 165 to C2. Copyright © 2015 Elsevier Inc. All rights reserved.
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Novel recombinant insulin analogue with flexible C-terminus in B chain. NMR structure of biosynthetic engineered A22G-B31K-B32R human insulin monomer in water/acetonitrile solution.
PubMed
Borowicz, Piotr; Bocian, Wojciech; Sitkowski, Jerzy; Bednarek, Elżbieta; Mikiewicz-Syguła, Diana; Błażej-Sosnowska, Sylwia; Bogiel, Monika; Rusek, Dorota; Kurzynoga, Dariusz; Kozerski, Lech
2011-11-01
A tertiary structure of recombinant A22(G)-B31(K)-B32(R)-human insulin monomer (insulin GKR) has been characterized by (1)H, (13)C NMR at natural isotopic abundance using NOESY, TOCSY, (1)H/(13)C-GHSQC, and (1)H/(13)C-GHSQC-TOCSY spectra. Translational diffusion studies indicate the monomer structure in water/acetonitrile (65/35vol.%). CSI analysis confirms existence of secondary structure motifs present in human insulin standard (HIS). Both techniques allow to establish that in this solvent recombinant insulin GKR exists as a monomer. Starting from structures calculated by the program CYANA, two different refinement protocols used molecular dynamics simulated annealing with the program AMBER; in vacuum (AMBER_VC), and including a generalized Born solvent model (AMBER_GB). From these calculations an ensemble of 20 structures of lowest energy was chosen which represents the tertiary structure of studied insulin. Here we present novel insulin with added A22(G) amino acid which interacts with β-turn environment resulting in high flexibility of B chain C-terminus. Copyright © 2011 Elsevier B.V. All rights reserved.
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Strike a Balance: Optimization of Backbone Torsion Parameters of AMBER Polarizable Force Field for Simulations of Proteins and Peptides
PubMed Central
WANG, ZHI-XIANG; ZHANG, WEI; WU, CHUN; LEI, HONGXING; CIEPLAK, PIOTR; DUAN, YONG
2014-01-01
Based on the AMBER polarizable model (ff02), we have reoptimized the parameters related to the main-chain (Φ, Ψ) torsion angles by fitting to the Boltzmann-weighted average quantum mechanical (QM) energies of the important regions (i.e., β, PII, αR, and αL regions). Following the naming convention of the AMBER force field series, this release will be called ff02pol.rl The force field has been assessed both by energetic comparison against the QM data and by the replica exchange molecular dynamics simulations of short alanine peptides in water. For Ace-Ala-Nme, the simulated populations in the β, PII and αR regions were approximately 30, 43, and 26%, respectively. For Ace-(Ala)7-Nme, the populations in these three regions were approximately 24, 49, and 26%. Both were in qualitative agreement with the NMR and CD experimental conclusions. In comparison with the previous force field, ff02pol.rl demonstrated good balance among these three important regions. The optimized torsion parameters, together with those in ff02, allow us to carry out simulations on proteins and peptides with the consideration of polarization. PMID:16526038
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Dimensional oscillation. A fast variation of energy embedding gives good results with the AMBER potential energy function.
PubMed
Snow, M E; Crippen, G M
1991-08-01
The structure of the AMBER potential energy surface of the cyclic tetrapeptide cyclotetrasarcosyl is analyzed as a function of the dimensionality of coordinate space. It is found that the number of local energy minima decreases as the dimensionality of the space increases until some limit at which point equipotential subspaces appear. The applicability of energy embedding methods to finding global energy minima in this type of energy-conformation space is explored. Dimensional oscillation, a computationally fast variant of energy embedding is introduced and found to sample conformation space widely and to do a good job of finding global and near-global energy minima.
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Electrical apparatus used in medicine before 1900.
PubMed Central
Cambridge, N A
1977-01-01
The Ancients had at their disposal torpedo fish, amber and magnets. It was not until the sixteenth century that ideas on the strange behaviour of amber and magnets were put forward. The eighteenth century saw the application of Newton's theories of matter and the introduction of the electrostatic machine, Galvanism and Volta's battery. In the nineteenth century there was extensive application of electricity in medical practice, with the development of electrocautery apparatus and illuminated cystoscopes, the pioneering of the electrocardiogram and the discovery of X-rays. Images Fig 1 Fig 2 Fig 3 Fig 4 Fig 5 Fig 6 Fig 7 Fig 8 Fig 9 Fig 10 Fig 11 Fig 12 PMID:335397
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Internal quantum efficiency in yellow-amber light emitting AlGaN-InGaN-GaN heterostructures
DOE Office of Scientific and Technical Information (OSTI.GOV)
Ngo, Thi Huong; Gil, Bernard; Valvin, Pierre
2015-09-21
We determine the internal quantum efficiency of strain-balanced AlGaN-InGaN-GaN hetero-structures designed for yellow-amber light emission, by using a recent model based on the kinetics of the photoluminescence decay initiated by Iwata et al. [J. Appl. Phys. 117, 075701 (2015)]. Our results indicate that low temperature internal quantum efficiencies sit in the 50% range and we measure that adding an AlGaN layer increases the internal quantum efficiency from 50% up to 57% with respect to the GaN-InGaN case. More dramatic, it almost doubles from 2.5% up to 4.3% at room temperature.
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Computer simulations of interferometric imaging with the VLT Interferometer and the AMBER instrument
NASA Astrophysics Data System (ADS)
Bloecker, Thomas; Hofmann, Karl-Heinz; Przygodda, Frank; Weigelt, Gerd
2000-07-01
We present computer simulations of interferometric imaging with the VLT interferometer and the AMBER instrument. These simulations include both the astrophysical modeling of a stellar object by radiative transfer calculations and the simulation of light propagation from the object to the detector (through atmosphere, telescopes, and the AMBER instrument), simulation of photon noise and detector read- out noise, and finally data processing of the interferograms. The results show the dependence of the visibility error bars on the following observational parameters: different seeing during the observation of object and reference star (Fried parameters r0,object equals 2.4 m, r0,ref. equals 2.5 m), different residual tip- tilt error ((delta) tt,object equals 2% of the Airy disk diameter, (delta) tt,ref. equals 0.1%), and object brightness (Kobject equals 3.5 mag and 11 mag, Kref. equals 3.5 mag). Exemplarily, we focus on stars in late stages of stellar evolution and study one of its key objects, the dusty supergiant IRC + 10420 that is rapidly evolving on human timescales. We show computer simulations of VLTI interferometry of IRC + 10420 with two ATs (wide-field mode, i.e. without fiber optics spatial filters) and discuss whether the visibility accuracy is sufficient to distinguish between different theoretical model predictions.
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The VLT Interferometer and its AMBER Instrument: Simulations of Interferometric Imaging in the Wide-Field Mode
NASA Astrophysics Data System (ADS)
Blöcker, T.; Hofmann, K.-H.; Przygodda, F.; Weigelt, G.
We present computer simulations of interferometric imaging with the VLT interferometer and the AMBER instrument. These simulations include both the astrophysical modelling of a stellar object by radiative transfer calculations and the simulation of light propagation from the object to the detector (through atmosphere, telescopes, and the AMBER instrument), simulation of photon noise and detector read-out noise, and finally data processing of the interferograms. The results show the dependence of the visibility error bars on the following observational parameters: different seeing during the observation of object and reference star (Fried parameters r0,object and r0,ref. ranging between 0.9 m and 1.2 m), different residual tip-tilt error (δtt,object and δtt,ref. ranging between 0.1% and 20% of the Airy disk diameter), and object brightness (Kobject=3.5 mag to 13 mag, Kref.=3.5 mag). Exemplarily, we focus on stars in late stages of stellar evolution and study one of its key objects, the dusty supergiant IRC +10 420 that is rapidly evolving on human timescales. We show computer simulations of VLT interferometry of IRC +10 420 with two ATs (wide-field mode, i.e. without fiber optics spatial filters) and discuss whether the visibility accuracy is sufficient to distinguish between different theoretical model predictions.
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Potential of Sm3+ doped LiSrVO4 nanophosphor to fill amber gap in LEDs
NASA Astrophysics Data System (ADS)
Biswas, P.; Kumar, Vinay; Sharma, Vishal; Bedyal, A. K.; Padha, Naresh; Swart, H. C.
2018-04-01
The LiSrVO4:Sm3+ phosphor powders were synthesized by the combustion method by varying the concentration of the Sm3+ ions from 0.25 mol% to 2.5 mol%. The powder X-ray diffraction (XRD) studies confirmed that the phosphors were crystallized as monoclinic structure belonging to space group P2/m and the transmission electron microscopy (TEM) revealed nanosized grains of the powders. The Fourier transform infrared studies (FTIR) established the formation of non-hygroscopic vanadate powders. The photoluminescence (PL) and diffused reflectance studies (DRS) were also carried out and discussed. Under 401 nm excitation, the optimized phosphor exhibited the characteristic 568, 600, 646 and 704 nm emissions of Sm3+ which corresponded to the orange-red (amber) color with (0.59, 0.41) Commission Internationale de' Eclairage (CIE) chromaticity coordinates. Concentration quenching of phosphor intensity on account of non-radiative energy transfer was ascribed to dipole-dipole interaction between activators. DRS study reveals that the host of the phosphor is a wide bandgap material which accommodates the dopant successfully. The present results signify that the LiSrVO4:Sm3+ phosphor can suitably be excited by the GaN family of UV-LEDs chips for efficient amber LEDs applications.
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Cretaceous origin of the unique prey-capture apparatus in mega-diverse genus: stem lineage of Steninae rove beetles discovered in Burmese amber
PubMed Central
Żyła, Dagmara; Yamamoto, Shûhei; Wolf-Schwenninger, Karin; Solodovnikov, Alexey
2017-01-01
Stenus is the largest genus of rove beetles and the second largest among animals. Its evolutionary success was associated with the adhesive labial prey-capture apparatus, a unique apomorphy of that genus. Definite Stenus with prey-capture apparatus are known from the Cenozoic fossils, while the age and early evolution of Steninae was hardly ever hypothesized. Our study of several Cretaceous Burmese amber inclusions revealed a stem lineage of Steninae that possibly possesses the Stenus-like prey-capture apparatus. Phylogenetic analysis of extinct and extant taxa of Steninae and putatively allied subfamilies of Staphylinidae with parsimony and Bayesian approaches resolved the Burmese amber lineage as a member of Steninae. It justified the description of a new extinct stenine genus Festenus with two new species, F. robustus and F. gracilis. The Late Cretaceous age of Festenus suggests an early origin of prey-capture apparatus in Steninae that, perhaps, drove the evolution towards the crown Stenus. Our analysis confirmed the well-established sister relationships between Steninae and Euaesthetinae and resolved Scydmaeninae as their next closest relative, the latter having no stable position in recent phylogenetic studies of rove beetles. Close affiliation of Megalopsidiinae, a subfamily often considered as a sister group to Euaesthetinae + Steninae clade, is rejected. PMID:28397786
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Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions
PubMed Central
Zhou, Yanzi; Wang, Shenglong; Li, Yongle; Zhang, Yingkai
2016-01-01
There are two key requirements for reliably simulating enzyme reactions: one is a reasonably accurate potential energy surface to describe the bond forming/breaking process as well as to adequately model the heterogeneous enzyme environment; the other is to perform extensive sampling since an enzyme system consists of at least thousands of atoms and its energy landscape is very complex. One attractive approach to meet both daunting tasks is Born-Oppenheimer ab initio QM/MM molecular dynamics simulation (aiQM/MM-MD) with umbrella sampling. In this chapter, we describe our recently developed pseudobond Q-Chem–Amber interface, which employs a combined electrostatic-mechanical embedding scheme with periodic boundary condition and the particle mesh Ewald method for long-range electrostatics interactions. In our implementation, Q-Chem and the sander module of Amber are combined at the source code level without using system calls, and all necessary data communications between QM and MM calculations are achieved via computer memory. We demonstrate the applicability of this pseudobond Q-Chem–Amber interface by presenting two examples, one reaction in aqueous solution and one enzyme reaction. Finally, we describe our established aiQM/MM-MD enzyme simulation protocol, which has been successfully applied to study more than a dozen enzymes. PMID:27498636
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Wearing blue light-blocking glasses in the evening advances circadian rhythms in the patients with delayed sleep phase disorder: An open-label trial.
PubMed
Esaki, Yuichi; Kitajima, Tsuyoshi; Ito, Yasuhiro; Koike, Shigefumi; Nakao, Yasumi; Tsuchiya, Akiko; Hirose, Marina; Iwata, Nakao
2016-01-01
It has been recently discovered that blue wavelengths form the portion of the visible electromagnetic spectrum that most potently regulates circadian rhythm. We investigated the effect of blue light-blocking glasses in subjects with delayed sleep phase disorder (DSPD). This open-label trial was conducted over 4 consecutive weeks. The DSPD patients were instructed to wear blue light-blocking amber glasses from 21:00 p.m. to bedtime, every evening for 2 weeks. To ascertain the outcome of this intervention, we measured dim light melatonin onset (DLMO) and actigraphic sleep data at baseline and after the treatment. Nine consecutive DSPD patients participated in this study. Most subjects could complete the treatment with the exception of one patient who hoped for changing to drug therapy before the treatment was completed. The patients who used amber lens showed an advance of 78 min in DLMO value, although the change was not statistically significant (p = 0.145). Nevertheless, the sleep onset time measured by actigraph was advanced by 132 min after the treatment (p = 0.034). These data suggest that wearing amber lenses may be an effective and safe intervention for the patients with DSPD. These findings also warrant replication in a larger patient cohort with controlled observations.
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Structure and aggregation in model tetramethylurea solutions
DOE Office of Scientific and Technical Information (OSTI.GOV)
Gupta, Rini; Patey, G. N., E-mail: patey@chem.ubc.ca
The structure of model aqueous tetramethylurea (TMU) solutions is investigated employing large-scale (32 000, 64 000 particles) molecular dynamics simulations. Results are reported for TMU mole fractions, X{sub t}, ranging from infinite dilution up to 0.07, and for two temperatures, 300 and 330 K. Two existing force fields for TMU-water solutions are considered. These are the GROMOS 53A6 united-atom TMU model combined with SPC/E water [TMU(GROMOS-UA)/W(SPC/E)], and the more frequently employed AMBER03 all-atom force field for TMU combined with the TIP3P water model [TMU(AMBER-AA)/W(TIP3P)]. It is shown that TMU has a tendency towards aggregation for both models considered, but the tendency ismore » significantly stronger for the [TMU(AMBER-AA)/W(TIP3P)] force field. For this model signs of aggregation are detected at X{sub t} = 0.005, aggregation is a well established feature of the solution at X{sub t} = 0.02, and the aggregates increase further in size with increasing concentration. This is in agreement with at least some experimental studies, which report signals of aggregation in the low concentration regime. The TMU aggregates exhibit little structure and are simply loosely ordered, TMU-rich regions of solution. The [TMU(GROMOS-UA)/W(SPC/E)] model shows strong signs of aggregation only at higher concentrations (X{sub t} ≳ 0.04), and the aggregates appear more loosely ordered, and less well-defined than those occurring in the [TMU(AMBER-AA)/W(TIP3P)] system. For both models, TMU aggregation increases when the temperature is increased from 300 to 330 K, consistent with an underlying entropy driven, hydrophobic interaction mechanism. At X{sub t} = 0.07, the extra-molecular correlation length expected for microheterogeneous solutions has become comparable with the size of the simulation cell for both models considered, indicating that even the systems simulated here are sufficiently large only at low concentrations.« less
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Near-infrared interferometry of η Carinae with spectral resolutions of 1 500 and 12 000 using AMBER/VLTI
NASA Astrophysics Data System (ADS)
Weigelt, G.; Kraus, S.; Driebe, T.; Petrov, R. G.; Hofmann, K.-H.; Millour, F.; Chesneau, O.; Schertl, D.; Malbet, F.; Hillier, J. D.; Gull, T.; Davidson, K.; Domiciano de Souza, A.; Antonelli, P.; Beckmann, U.; Bresson, Y.; Chelli, A.; Dugué, M.; Duvert, G.; Gennari, S.; Glück, L.; Kern, P.; Lagarde, S.; Le Coarer, E.; Lisi, F.; Perraut, K.; Puget, P.; Rantakyrö, F.; Robbe-Dubois, S.; Roussel, A.; Tatulli, E.; Zins, G.; Accardo, M.; Acke, B.; Agabi, K.; Altariba, E.; Arezki, B.; Aristidi, E.; Baffa, C.; Behrend, J.; Blöcker, T.; Bonhomme, S.; Busoni, S.; Cassaing, F.; Clausse, J.-M.; Colin, J.; Connot, C.; Delboulbé, A.; Feautrier, P.; Ferruzzi, D.; Forveille, T.; Fossat, E.; Foy, R.; Fraix-Burnet, D.; Gallardo, A.; Giani, E.; Gil, C.; Glentzlin, A.; Heiden, M.; Heininger, M.; Hernandez Utrera, O.; Kamm, D.; Kiekebusch, M.; Le Contel, D.; Le Contel, J.-M.; Lesourd, T.; Lopez, B.; Lopez, M.; Magnard, Y.; Marconi, A.; Mars, G.; Martinot-Lagarde, G.; Mathias, P.; Mège, P.; Monin, J.-L.; Mouillet, D.; Mourard, D.; Nussbaum, E.; Ohnaka, K.; Pacheco, J.; Perrier, C.; Rabbia, Y.; Rebattu, S.; Reynaud, F.; Richichi, A.; Robini, A.; Sacchettini, M.; Schöller, M.; Solscheid, W.; Spang, A.; Stee, P.; Stefanini, P.; Tallon, M.; Tallon-Bosc, I.; Tasso, D.; Testi, L.; Vakili, F.; von der Lühe, O.; Valtier, J.-C.; Vannier, M.; Ventura, N.; Weis, K.; Wittkowski, M.
2007-03-01
Aims: We present the first NIR spectro-interferometry of the LBV η Carinae. The observations were performed with the AMBER instrument of the ESO Very Large Telescope Interferometer (VLTI) using baselines from 42 to 89 m. The aim of this work is to study the wavelength dependence of η Car's optically thick wind region with a high spatial resolution of 5 mas (11 AU) and high spectral resolution. Methods: The observations were carried out with three 8.2 m Unit Telescopes in the K-band. The raw data are spectrally dispersed interferograms obtained with spectral resolutions of 1500 (MR-K mode) and 12 000 (HR-K mode). The MR-K observations were performed in the wavelength range around both the He I 2.059 μm and the Brγ 2.166 μm emission lines, the HR-K observations only in the Brγ line region. Results: The spectrally dispersed AMBER interferograms allow the investigation of the wavelength dependence of the visibility, differential phase, and closure phase of η Car. In the K-band continuum, a diameter of 4.0±0.2 mas (Gaussian FWHM, fit range 28-89 m baseline length) was measured for η Car's optically thick wind region. If we fit Hillier et al. (2001, ApJ, 553, 837) model visibilities to the observed AMBER visibilities, we obtain 50% encircled-energy diameters of 4.2, 6.5 and 9.6 mas in the 2.17 μm continuum, the He I, and the Brγ emission lines, respectively. In the continuum near the Brγ line, an elongation along a position angle of 120°±15° was found, consistent with previous VINCI/VLTI measurements by van Boekel et al. (2003, A&A, 410, L37). We compare the measured visibilities with predictions of the radiative transfer model of Hillier et al. (2001), finding good agreement. Furthermore, we discuss the detectability of the hypothetical hot binary companion. For the interpretation of the non-zero differential and closure phases measured within the Brγ line, we present a simple geometric model of an inclined, latitude-dependent wind zone. Our observations support theoretical models of anisotropic winds from fast-rotating, luminous hot stars with enhanced high-velocity mass loss near the polar regions. Based on observations collected at the European Southern Observatory, Paranal, Chile, within the AMBER guaranteed time programme 074.A-9025 and the VLTI science demonstration programme 074.A-9024.
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Characterization of suppressible mutations in the viomycin phosphotransferase gene of the Streptomyces enteric plasmid pVE138.
PubMed Central
Paradiso, M J; Roberts, G; Streicher, S L; Goldberg, R B
1987-01-01
The viomycin phosphotransferase gene (vph) is expressed and confers resistance to viomycin in both Streptomyces spp. and members of the family Enterobacteriaceae. We report the isolation of UGA (opal) and UAG (amber) mutations in the vph gene of shuttle plasmid pVE138. We found that the five UGA mutations in vph resulted in a temperature-sensitive phenotype in Salmonella typhimurium. Su- strains are Vior at 28 degrees C and Vios at 37 degrees C, whereas Su+UGA strains are Vior at both 28 and 37 degrees C. The single amber mutation isolated was not temperature sensitive and resulted in the expected Vios phenotype in Su- strains and Vior in Su+UAG strains. PMID:3029035
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Near-cognate suppression of amber, opal and quadruplet codons competes with aminoacyl-tRNAPyl for genetic code expansion
PubMed Central
O’Donoghue, Patrick; Prat, Laure; Heinemann, Ilka U.; Ling, Jiqiang; Odoi, Keturah; Liu, Wenshe R.; Söll, Dieter
2012-01-01
Over 300 amino acids are found in proteins in nature, yet typically only 20 are genetically encoded. Reassigning stop codons and use of quadruplet codons emerged as the main avenues for genetically encoding non-canonical amino acids (NCAAs). Canonical aminoacyl-tRNAs with near-cognate anticodons also read these codons to some extent. This background suppression leads to ‘statistical protein’ that contains some natural amino acid(s) at a site intended for NCAA. We characterize near-cognate suppression of amber, opal and a quadruplet codon in common Escherichia coli laboratory strains and find that the PylRS/tRNAPyl orthogonal pair cannot completely outcompete contamination by natural amino acids. PMID:23036644
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Protonation-induced stereoisomerism in nicotine: Conformational studies using classical (AMBER) and ab initio (Car Parrinello) molecular dynamics
NASA Astrophysics Data System (ADS)
Hammond, Philip S.; Wu, Yudong; Harris, Rebecca; Minehardt, Todd J.; Car, Roberto; Schmitt, Jeffrey D.
2005-01-01
A variety of biologically active small molecules contain prochiral tertiary amines, which become chiral centers upon protonation. S-nicotine, the prototypical nicotinic acetylcholine receptor agonist, produces two diastereomers on protonation. Results, using both classical (AMBER) and ab initio (Car-Parrinello) molecular dynamical studies, illustrate the significant differences in conformational space explored by each diastereomer. As is expected, this phenomenon has an appreciable effect on nicotine's energy hypersurface and leads to differentiation in molecular shape and divergent sampling. Thus, protonation induced isomerism can produce dynamic effects that may influence the behavior of a molecule in its interaction with a target protein. We also examine differences in the conformational dynamics for each diastereomer as quantified by both molecular dynamics methods.
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Stability of gabapentin in extemporaneously compounded oral suspensions.
PubMed
Friciu, Mihaela; Roullin, V Gaëlle; Leclair, Grégoire
2017-01-01
This study reports the stability of extemporaneously prepared gabapentin oral suspensions prepared at 100 mg/mL from bulk drug and capsules in either Oral Mix or Oral Mix SF suspending vehicles. Suspensions were packaged in amber plastic bottles and amber plastic syringes at 25°C / 60%RH for up to 90 days. Throughout the study period, the following tests were performed to evaluate the stability of the preparations: organoleptic inspection to detect homogeneity, color or odor changes; pH measurements; and gabapentin assay using a stability-indicating HPLC-UV method. As crystallization was observed at 5°C, storage at this temperature condition is not recommended. All preparations stored at 25°C / 60%RH remained stable for the whole study duration of 90 days.