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1.
Theoretical Simulations of Kinetic Isotope Effects on Decarboxylation of 3-Carboxybenzisoxazole.
Chemphyschem
; 24(6): e202200571, 2023 Mar 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-36409197
2.
Theoretical Simulations of Heavy-Atom Kinetic Isotope Effects in Aliphatic Claisen Rearrangement.
J Phys Chem A
; 124(51): 10678-10686, 2020 Dec 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-33302627
3.
Association between high cumulative dose of benzodiazepine in Chinese patients and risk of dementia: a preliminary retrospective case-control study.
Psychogeriatrics
; 17(5): 310-316, 2017 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-28145025
4.
Review of computer simulations of isotope effects on biochemical reactions: From the Bigeleisen equation to Feynman's path integral.
Biochim Biophys Acta
; 1854(11): 1782-94, 2015 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-25936775
5.
Experimental and computational analysis of the transition state for ribonuclease A-catalyzed RNA 2'-O-transphosphorylation.
Proc Natl Acad Sci U S A
; 110(32): 13002-7, 2013 Aug 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-23878223
6.
Ab initio path-integral calculations of kinetic and equilibrium isotope effects on base-catalyzed RNA transphosphorylation models.
J Comput Chem
; 35(17): 1302-16, 2014 Jun 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-24841935
7.
Mechanistic insights into RNA transphosphorylation from kinetic isotope effects and linear free energy relationships of model reactions.
Chemistry
; 20(44): 14336-43, 2014 Oct 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-25223953
8.
Altered Mechanisms for Acid-Catalyzed RNA Cleavage and Isomerization Reactions Models.
J Chem Theory Comput
; 19(4): 1322-1332, 2023 Feb 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-36753428
9.
Theoretical analysis of kinetic isotope effects on proton transfer reactions between substituted alpha-methoxystyrenes and substituted acetic acids.
J Am Chem Soc
; 131(39): 13963-71, 2009 Oct 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-19754046
10.
Determination of the structure form of the fourth ligand of zinc in Acutolysin A using combined quantum mechanical and molecular mechanical simulation.
J Phys Chem B
; 113(8): 2477-85, 2009 Feb 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-19191509
11.
Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water.
J Comput Chem
; 29(4): 514-22, 2008 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-17722009
12.
Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes.
Methods Mol Biol
; 443: 37-62, 2008.
Artículo
en Inglés
| MEDLINE | ID: mdl-18446281
13.
Characterization of the reaction path and transition states for RNA transphosphorylation models from theory and experiment.
Angew Chem Int Ed Engl
; 51(3): 647-51, 2012 Jan 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-22076983
14.
Roadmaps through free energy landscapes calculated using the multi-dimensional vFEP approach.
J Chem Theory Comput
; 10(1): 24-34, 2014 Jan 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-24505217
15.
Bridging the gap between theory and experiment to derive a detailed understanding of hammerhead ribozyme catalysis.
Prog Mol Biol Transl Sci
; 120: 25-91, 2013.
Artículo
en Inglés
| MEDLINE | ID: mdl-24156941
16.
Exact Relation between Potential of Mean Force and Free-Energy Profile.
J Chem Theory Comput
; 8(11): 3998-4003, 2012 Nov 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-23185141
17.
Insight into the phosphodiesterase mechanism from combined QM/MM free energy simulations.
FEBS J
; 278(14): 2579-95, 2011 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-21595828
18.
A Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert's Variational Perturbation Theory.
J Chem Theory Comput
; 4(9): 1409-1422, 2008 Sep 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-19749977
19.
The reaction mechanism of paraoxon hydrolysis by phosphotriesterase from combined QM/MM simulations.
Biochemistry
; 46(46): 13352-69, 2007 Nov 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-17966992
20.
An automated integration-free path-integral method based on Kleinert's variational perturbation theory.
J Chem Phys
; 127(21): 211103, 2007 Dec 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-18067342