Large-scale molecular dynamics simulation: Effect of polarization on thrombin-ligand binding energy
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Predictions of Ligand Selectivity from Absolute Binding Free Energy CalculationsPreferential binding effects on protein structure and dynamics revealed by coarse-grained Monte Carlo simulation.Effect of polarization on HIV-1protease and fluoro-substituted inhibitors binding energies by large scale molecular dynamics simulations.Electric potential invariants and ions-in-molecules effective potentials for molecular Rydberg states.Computational Exploration for Lead Compounds That Can Reverse the Nuclear Morphology in Progeria.Trypsin-Ligand binding affinities calculated using an effective interaction entropy method under polarized force field.A theoretical insight into selectivity of inhibitors toward two domains of bromodomain-containing protein 4 using molecular dynamics simulations.Computational revelation of binding mechanisms of inhibitors to endocellular protein tyrosine phosphatase 1B using molecular dynamics simulations.Recent Developments and Applications of the MMPBSA Method.Zinc ion-induced conformational changes in new Delphi metallo-β-lactamase 1 probed by molecular dynamics simulations and umbrella sampling.Computational Study of PCSK9-EGFA Complex with Effective Polarizable Bond Force Field.Mutation L1196M-induced conformational changes and the drug resistant mechanism of anaplastic lymphoma kinase studied by free energy perturbation and umbrella sampling.A computational insight into binding modes of inhibitors XD29, XD35, and XD28 to bromodomain-containing protein 4 based on molecular dynamics simulations.Effect of electrostatic polarization and bridging water on CDK2-ligand binding affinities calculated using a highly efficient interaction entropy method.Exploring the Reasons for Decrease in Binding Affinity of HIV-2 Against HIV-1 Protease Complex Using Interaction Entropy Under Polarized Force FieldAn Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase
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Large-scale molecular dynamics simulation: Effect of polarization on thrombin-ligand binding energy
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on 10 August 2016
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
Large-scale molecular dynamics ...... thrombin-ligand binding energy
@en
Large-scale molecular dynamics ...... hrombin-ligand binding energy.
@nl
type
label
Large-scale molecular dynamics ...... thrombin-ligand binding energy
@en
Large-scale molecular dynamics ...... hrombin-ligand binding energy.
@nl
prefLabel
Large-scale molecular dynamics ...... thrombin-ligand binding energy
@en
Large-scale molecular dynamics ...... hrombin-ligand binding energy.
@nl
P2860
P356
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P1476
Large-scale molecular dynamics ...... thrombin-ligand binding energy
@en
P2093
Qing G Zhang
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P2888
P356
10.1038/SREP31488
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P577
2016-08-10T00:00:00Z