Alchemical free energy simulations for biological complexes: powerful but temperamental....
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Insights into Protein-Ligand Interactions: Mechanisms, Models, and Methods300-Fold Increase in Production of the Zn2+-Dependent Dechlorinase TrzN in Soluble Form via Apoenzyme StabilizationCrystalDock: a novel approach to fragment-based drug design.Alchemical free energy methods for drug discovery: progress and challengesFree-energy calculations for semi-flexible macromolecules: applications to DNA knotting and looping.Accurate calculation of mutational effects on the thermodynamics of inhibitor binding to p38α MAP kinase: a combined computational and experimental studyMechanism of activation of elongation factor Tu by ribosome: catalytic histidine activates GTP by protonation.Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by Ligand competitive saturation approaches.Molecular dynamics simulations show that conformational selection governs the binding preferences of imatinib for several tyrosine kinases.Binding affinities controlled by shifting conformational equilibria: opportunities and limitations.Free energy simulations of a GTPase: GTP and GDP binding to archaeal initiation factor 2.A water-swap reaction coordinate for the calculation of absolute protein-ligand binding free energies.
P2860
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P2860
Alchemical free energy simulations for biological complexes: powerful but temperamental....
description
article científic
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article scientifique
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articolo scientifico
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artigo científico
@pt
bilimsel makale
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scientific article published on March 2010
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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name
Alchemical free energy simulat ...... powerful but temperamental....
@en
Alchemical free energy simulat ...... powerful but temperamental....
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type
label
Alchemical free energy simulat ...... powerful but temperamental....
@en
Alchemical free energy simulat ...... powerful but temperamental....
@nl
prefLabel
Alchemical free energy simulat ...... powerful but temperamental....
@en
Alchemical free energy simulat ...... powerful but temperamental....
@nl
P50
P356
P1476
Alchemical free energy simulat ...... powerful but temperamental....
@en
P304
P356
10.1002/JMR.980
P577
2010-03-01T00:00:00Z