Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions.
about
Recent advances in QM/MM free energy calculations using reference potentialsEngineering a model protein cavity to catalyze the Kemp eliminationAn exciting but challenging road ahead for computational enzyme designGeneralized Ensemble Sampling of Enzyme Reaction Free Energy PathwaysExperimental conformational energy maps of proteins and peptides.Mechanism of Orlistat Hydrolysis by the Thioesterase of Human Fatty Acid Synthase.Quantum mechanical/molecular mechanical modeling finds Diels-Alder reactions are accelerated less on the surface of water than in water.Evaluation of CM5 Charges for Condensed-Phase Modeling.Thorpe-Ingold acceleration of oxirane formation is mostly a solvent effect.Web-based computational chemistry education with CHARMMing I: Lessons and tutorial.Exploring solvent effects upon the Menshutkin reaction using a polarizable force field.Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA).Engineering synthetic recursive pathways to generate non-natural small molecules.Proton transfer facilitated by ligand binding. An energetic analysis of the catalytic mechanism of Trypanosoma cruzi trans-sialidase.Quantum and Molecular Mechanical (QM/MM) Monte Carlo Techniques for Modeling Condensed-Phase Reactions.Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics methodDipole preserving and polarization consistent charges.Investigation of solvent effects on the rate and stereoselectivity of the Henry reaction.Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactionsMultiscale methods for computational RNA enzymology.Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogsMetal selectivity by the virulence-associated yersiniabactin metallophore systemDetermination of partial molar volumes from free energy perturbation theory.Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase.Fundamental reaction pathway for peptide metabolism by proteasome: insights from first-principles quantum mechanical/molecular mechanical free energy calculationsCupric yersiniabactin is a virulence-associated superoxide dismutase mimic.Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl.Quantum chemical approach to estimating the thermodynamics of metabolic reactionsMulti-resolution simulation of biomolecular systems: a review of methodological issues.Protein engineering for metabolic engineering: current and next-generation tools.Simulations of inorganic-bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities.Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.Reaction pathways and free energy profiles for cholinesterase-catalyzed hydrolysis of 6-monoacetylmorphine.Fundamental reaction pathway and free energy profile for butyrylcholinesterase-catalyzed hydrolysis of heroin.Fundamental reaction pathway and free energy profile for inhibition of proteasome by Epoxomicin.DFT studies of conversion of methyl chloride and three substituted chloromethyl tetrahydrofuran derivatives during reaction with trimethylamine.Modeling catalytic promiscuity in the alkaline phosphatase superfamily.DFT studies of the conversion of four mesylate esters during reaction with ammonia.
P2860
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P2860
Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions.
description
2010 nî lūn-bûn
@nan
2010 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
Advances in quantum and molecu ...... ganic and enzymatic reactions.
@ast
Advances in quantum and molecu ...... ganic and enzymatic reactions.
@en
type
label
Advances in quantum and molecu ...... ganic and enzymatic reactions.
@ast
Advances in quantum and molecu ...... ganic and enzymatic reactions.
@en
prefLabel
Advances in quantum and molecu ...... ganic and enzymatic reactions.
@ast
Advances in quantum and molecu ...... ganic and enzymatic reactions.
@en
P2860
P356
P1476
Advances in quantum and molecu ...... ganic and enzymatic reactions.
@en
P2093
Orlando Acevedo
P2860
P304
P356
10.1021/AR900171C
P407
P577
2010-01-01T00:00:00Z