Hybrid Steered Molecular Dynamics Approach to Computing Absolute Binding Free Energy of Ligand-Protein Complexes: A Brute Force Approach That Is Fast and Accurate.
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Factors affecting the interactions between beta-lactoglobulin and fatty acids as revealed in molecular dynamics simulations.Revealing the binding modes and the unbinding of 14-3-3σ proteins and inhibitors by computational methods.1,3-Propanediol binds inside the water-conducting pore of aquaporin 4: Does this efficacious inhibitor have sufficient potency?Elongation affinity, activation barrier, and stability of Aβ42 oligomers/fibrils in physiological saline.1,3-propanediol binds deep inside the channel to inhibit water permeation through aquaporins.Molecular dynamics study of human carbonic anhydrase II in complex with Zn(2+) and acetazolamide on the basis of all-atom force field simulationsComputing Protein-Protein Association Affinity with Hybrid Steered Molecular DynamicsA Self-Adaptive Steered Molecular Dynamics Method Based on Minimization of Stretching Force Reveals the Binding Affinity of Protein-Ligand Complexes.Molecular dynamics simulations on the effect of size and shape on the interactions between negative Au18(SR)14, Au102(SR)44 and Au144(SR)60 nanoparticles in physiological saline.Affinity and path of binding xylopyranose unto E. coli xylose permease.Characterizing the Free-Energy Landscape of MDM2 Protein-Ligand Interactions by Steered Molecular Dynamics Simulations.Computing the binding affinity of a ligand buried deep inside a protein with the hybrid steered molecular dynamics.
P2860
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P2860
Hybrid Steered Molecular Dynamics Approach to Computing Absolute Binding Free Energy of Ligand-Protein Complexes: A Brute Force Approach That Is Fast and Accurate.
description
2015 nî lūn-bûn
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2015年の論文
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2015年学术文章
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2015年学术文章
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2015年学术文章
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2015年学术文章
@zh-my
2015年学术文章
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name
Hybrid Steered Molecular Dynam ...... ach That Is Fast and Accurate.
@en
Hybrid Steered Molecular Dynam ...... ach That Is Fast and Accurate.
@nl
type
label
Hybrid Steered Molecular Dynam ...... ach That Is Fast and Accurate.
@en
Hybrid Steered Molecular Dynam ...... ach That Is Fast and Accurate.
@nl
prefLabel
Hybrid Steered Molecular Dynam ...... ach That Is Fast and Accurate.
@en
Hybrid Steered Molecular Dynam ...... ach That Is Fast and Accurate.
@nl
P2860
P356
P1476
Hybrid Steered Molecular Dynam ...... ach That Is Fast and Accurate.
@en
P2860
P304
P356
10.1021/CT501162F
P50
P577
2015-02-11T00:00:00Z