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71.
Yuko Okamoto Toshimasa Tanaka Hironori Kokubo 《Journal of computer-aided molecular design》2010,24(8):699-712
We performed replica-exchange molecular dynamics (REMD) simulations of six ligands to examine the dependency of their free
energy landscapes on charge parameters and solvent models. Six different charge parameter sets for each ligand were first
generated by RESP and AM1-BCC methods using three different conformations independently. RESP charges showed some conformational
dependency. On the other hand, AM1-BCC charges did not show conformational dependency and well reproduced the overall trend
of RESP charges. The free energy landscapes obtained from the REMD simulations of ligands in vacuum, Generalized-Born (GB),
and TIP3P solutions were then analyzed. We found that even small charge differences can produce qualitatively different landscapes
in vacuum condition, but the differences tend to be much smaller under GB and TIP3P conditions. The simulations in the GB
model well reproduced the landscapes in the TIP3P model using only a fraction of the computational cost. The protein-bound
ligand conformations were rarely the global minimum states, but similar conformations were found to exist in aqueous solution
without proteins in regions close to the global minimum, local minimum or intermediate states. 相似文献
72.
Soriano Del Amo D Wang W Jiang H Besanceney C Yan AC Levy M Liu Y Marlow FL Wu P 《Journal of the American Chemical Society》2010,132(47):16893-16899
The Cu(I)-catalyzed azide-alkyne cycloaddition (CuAAC) is the standard method for bioorthogonal conjugation. However, current Cu(I) catalyst formulations are toxic, hindering their use in living systems. Here we report that BTTES, a tris(triazolylmethyl)amine-based ligand for Cu(I), promotes the cycloaddition reaction rapidly in living systems without apparent toxicity. This catalyst allows, for the first time, noninvasive imaging of fucosylated glycans during zebrafish early embryogenesis. We microinjected embryos with alkyne-bearing GDP-fucose at the one-cell stage and detected the metabolically incorporated unnatural sugars using the biocompatible click chemistry. Labeled glycans could be imaged in the enveloping layer of zebrafish embryos between blastula and early larval stages. This new method paves the way for rapid, noninvasive imaging of biomolecules in living organisms. 相似文献
73.
Nishizuka T Fujita Y Sato Y Nakano A Kakino A Ohshima S Kanda T Yoshimoto R Sawamura T 《Proceedings of the Japan Academy. Series B, Physical and biological sciences》2011,87(3):104-113
Lectin-like oxidized LDL receptor-1 (LOX-1) is an endothelial receptor for oxidized LDL (oxLDL) and plays multiple roles in the development of cardiovascular diseases. We screened more than 400 foodstuff extracts for identifying materials that inhibit oxLDL binding to LOX-1. Results showed that 52 extracts inhibited LOX-1 by more than 70% in cell-free assays. Subsequent cell-based assays revealed that a variety of foodstuffs known to be rich in procyanidins such as grape seed extracts and apple polyphenols, potently inhibited oxLDL uptake in Chinese hamster ovary (CHO) cells expressing LOX-1. Indeed, purified procyanidins significantly inhibited oxLDL binding to LOX-1 while other ingredients of apple polyphenols did not. Moreover, chronic administration of oligomeric procyanidins suppressed lipid accumulation in vascular wall in hypertensive rats fed with high fat diet. These results suggest that procyanidins are LOX-1 inhibitors and LOX-1 inhibition might be a possible underlying mechanism of the well-known vascular protective effects of red wine, the French Paradox. 相似文献
74.
J. A. López Sastre J. F. Rodríguez Amo J. M. Báñez Sanz J. Molina Molina M. C. Romero-Avila A. Sanz Tejedor 《Journal of carbohydrate chemistry》2013,32(3):291-308
Abstract The reaction of 2,3-O-isopropylidene-D-glyceraldehyde with different dialkyl and diarylthiomethyl sulfoxides occurs with a high selectivity and produces the corresponding 1-alkyl(or l-aryl)-sulfynil-l-alkyl(or 1-aryl) thio-3,4-O-isopropylidene-D-tetroses as pure diastereoisomers. We have determined the absolute configuration of the three chiral centers formed in these reactions. 相似文献
75.
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77.
A diketone precursor of air-stable bis-2-thienyl-2,6-anthracene was prepared and quantitatively converted to the target acene by photoirradiation of the n-π∗ absorption both in solution and as a film, in air. 相似文献
78.
Aubert B Bona M Boutigny D Karyotakis Y Lees JP Poireau V Prudent X Tisserand V Zghiche A Tico JG Grauges E Lopez L Palano A Pappagallo M Eigen G Stugu B Sun L Abrams GS Battaglia M Brown DN Button-Shafer J Cahn RN Groysman Y Jacobsen RG Kadyk JA Kerth LT Kolomensky YG Kukartsev G Pegna DL Lynch G Mir LM Orimoto TJ Osipenkov IL Ronan MT Tackmann K Tanabe T Wenzel WA Del Amo Sanchez P Hawkes CM Watson AT Held T Koch H Pelizaeus M Schroeder T Steinke M Walker D Asgeirsson DJ Cuhadar-Donszelmann T 《Physical review letters》2007,99(24):241803
We present the results of searches for decays of B mesons to final states with a b1 meson and a charged pion or kaon. The data, collected with the BABAR detector at the Stanford Linear Accelerator Center, represent 382x10(6) BB[over ] pairs produced in e+e- annihilation. The results for the branching fractions are, in units of 10(-6), B(B+-->b1(0)pi+)=6.7+/-1.7+/-1.0, B(B+-->b1(0)K+)=9.1+/-1.7+/-1.0, B(B0-->b1(-/+)pi(+/-))=10.9+/-1.2+/-0.9, and B(B0-->b1(-)K+)=7.4+/-1.0+/-1.0, with the assumption that B(b1-->omega pi)=1. We also measure charge and flavor asymmetries A(ch)(B+-->b1(0)pi+)=0.05+/-0.16+/-0.02, Ach(B+-->b1(0)K+)=-0.46+/-0.20+/-0.02, A(ch)(B0-->b1(-/+)pi(+/-))=-0.05+/-0.10+/-0.02, C(B0-->b1(-/+)pi(+/-))=-0.22+/-0.23+/-0.05, DeltaC(B0-->b1(-/+)pi(+/-))=-1.04+/-0.23+/-0.08, and A(ch)(B0-->b1(-)K+)=-0.07+/-0.12+/-0.02. The first error quoted is statistical, and the second systematic. 相似文献
79.
Aubert B Bona M Boutigny D Karyotakis Y Lees JP Poireau V Prudent X Tisserand V Zghiche A Garra Tico J Grauges E Lopez L Palano A Eigen G Stugu B Sun L Abrams GS Battaglia M Brown DN Button-Shafer J Cahn RN Groysman Y Jacobsen RG Kadyk JA Kerth LT Kolomensky YG Kukartsev G Lopes Pegna D Lynch G Mir LM Orimoto TJ Ronan MT Tackmann K Wenzel WA del Amo Sanchez P Hawkes CM Watson AT Held T Koch H Lewandowski B Pelizaeus M Schroeder T Steinke M Walker D Asgeirsson DJ Cuhadar-Donszelmann T Fulsom BG 《Physical review letters》2007,99(20):201802
We perform an amplitude analysis of B+/--->phi(1020)K*(892)+/- decay with a sample of about 384 x 10(6) BB[over ] pairs recorded with the BABAR detector. Overall, twelve parameters are measured, including the fractions of longitudinal fL and parity-odd transverse f perpendicular amplitudes, branching fraction, strong phases, and six parameters sensitive to CP violation. We use the dependence on the Kpi invariant mass of the interference between the JP=1(-) and 0+ Kpi components to resolve the discrete ambiguity in the determination of the strong and weak phases. Our measurements of fL=0.49+/-0.05+/-0.03, f perpendicular=0.21+/-0.05+/-0.02, and the strong phases point to the presence of a substantial helicity-plus amplitude from a presently unknown source. 相似文献
80.