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QwikMD - Integrative Molecular Dynamics Toolkit for Novices and Experts.Path Similarity Analysis: A Method for Quantifying Macromolecular PathwaysEnhanced sampling techniques in molecular dynamics simulations of biological systems.Equilibrium molecular thermodynamics from Kirkwood sampling.Computational tools for the evaluation of laboratory-engineered biocatalysts.Modeling of the Binding of Peptide Blockers to Voltage-Gated Potassium Channels: Approaches and Evidence.Using Small Angle X-Ray Scattering (SAXS) to Characterize the Solution Conformation and Flexibility of Matrix Metalloproteinases (MMPs).Linking molecular models with ion mobility experiments. Illustration with a rigid nucleic acid structure.Modeling Functional Motions of Biological Systems by Customized Natural Moves.Adaptive simulations, towards interactive protein-ligand modeling.Role of Conformational Dynamics in the Evolution of Retro-Aldolase Activity.Comparison of NMR and crystal structures of membrane proteins and computational refinement to improve model quality.Adding a new separation dimension to MS and LC-MS: What is the utility of ion mobility spectrometry?Importance of an Orchestrate Participation of Each Individual Residue Present at a Catalytic Site.Next generation extended Lagrangian first principles molecular dynamics.Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling.A generative model for protein contact networks.Predicting long term cooperativity and specific modulators of receptor interactions in human transferrin from dynamics within a single microstate.Startling temperature effect on proteins when confined: single molecular level behaviour of human serum albumin in a reverse micelle.Allosteric inhibition of c-Met kinase in sub-microsecond molecular dynamics simulations induced by its inhibitor, tivantinib.Role of conformational dynamics in the evolution of novel enzyme function.
P2860
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P2860
description
article científic
@ca
article scientifique
@fr
articol științific
@ro
articolo scientifico
@it
artigo científico
@gl
artigo científico
@pt
artigo científico
@pt-br
artikel ilmiah
@id
artikull shkencor
@sq
artículo científico
@es
name
A theoretical view of protein dynamics.
@en
type
label
A theoretical view of protein dynamics.
@en
prefLabel
A theoretical view of protein dynamics.
@en
P2860
P356
P1476
A theoretical view of protein dynamics.
@en
P2093
Modesto Orozco
P2860
P304
P356
10.1039/C3CS60474H
P577
2014-04-08T00:00:00Z