Toward accurate microscopic calculation of solvation entropies: extending the restraint release approach to studies of solvation effects

Toward accurate microscopic calculation of solvation entropies: extending the restraint release approach to studies of solvation effects

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http://www.wikidata.org/entity/Q28390933
At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?Absolute binding free energy calculations: on the accuracy of computational scoring of protein-ligand interactionsValidating computer simulations of enantioselective catalysis; reproducing the large steric and entropic contributions in Candida Antarctica lipase BPhysics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issuesA comprehensive examination of the contributions to the binding entropy of protein-ligand complexes.Methyltransferases do not work by compression, cratic, or desolvation effects, but by electrostatic preorganization.Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations.
P2860

Toward accurate microscopic calculation of solvation entropies: extending the restraint release approach to studies of solvation effects

Item
http://www.wikidata.org/entity/Q28390933
description
2009 nî lūn-bûn
@nan
2009 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
name
Toward accurate microscopic ca ...... o studies of solvation effects
@ast
Toward accurate microscopic ca ...... o studies of solvation effects
@en
Toward accurate microscopic ca ...... o studies of solvation effects
@nl
type
label
Toward accurate microscopic ca ...... o studies of solvation effects
@ast
Toward accurate microscopic ca ...... o studies of solvation effects
@en
Toward accurate microscopic ca ...... o studies of solvation effects
@nl
prefLabel
Toward accurate microscopic ca ...... o studies of solvation effects
@ast
Toward accurate microscopic ca ...... o studies of solvation effects
@en
Toward accurate microscopic ca ...... o studies of solvation effects
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698
P932
P356
P1433
P1476
Toward accurate microscopic ca ...... o studies of solvation effects
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698
P932