Investigating drug-target association and dissociation mechanisms using metadynamics-based algorithms.
about
Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and DynamicsTowards a Molecular Understanding of the Link between Imatinib Resistance and Kinase Conformational DynamicsBeyond Membrane Protein Structure: Drug Discovery, Dynamics and Difficulties.Understanding ligand-receptor non-covalent binding kinetics using molecular modeling.Dancing through Life: Molecular Dynamics Simulations and Network-Centric Modeling of Allosteric Mechanisms in Hsp70 and Hsp110 Chaperone Proteins.Accurate calculation of the absolute free energy of binding for drug molecules.Flexible receptor docking for drug discovery.Use of Integrated Computational Approaches in the Search for New Therapeutic Agents.Biophysical evaluation of protein structural flexibility for ligand biorecognition in solid solution.Molecular Dynamics Simulations of Selective Metabolite Transport across the Propanediol Bacterial Microcompartment Shell.Molecular dynamics simulations and novel drug discovery.Lessons learned in induced fit docking and metadynamics in the Drug Design Data Resource Grand Challenge 2.SEEKR: Simulation Enabled Estimation of Kinetic Rates, A Computational Tool to Estimate Molecular Kinetics and Its Application to Trypsin-Benzamidine Binding.Assessment of a Single Decoupling Alchemical Approach for the Calculation of the Absolute Binding Free Energies of Protein-Peptide Complexes.Protein CoAlation and antioxidant function of Coenzyme A in prokaryotic cells.Exploiting Free-Energy Minima to Design Novel EphA2 Protein-Protein Antagonists: From Simulation to Experiment and Return.Sensory-Neuropathy-Causing Mutations in ATL3 Cause Aberrant ER Membrane Tethering.Investigating allosteric effects on the functional dynamics of β2-adrenergic ternary complexes with enhanced-sampling simulationsRecent Trends and Applications of Molecular Modeling in GPCR⁻Ligand Recognition and Structure-Based Drug DesignDefining the architecture of KPC-2 Carbapenemase: identifying allosteric networks to fight antibiotics resistanceIntriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes
P2860
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P2860
Investigating drug-target association and dissociation mechanisms using metadynamics-based algorithms.
description
2014 nî lūn-bûn
@nan
2014年の論文
@ja
2014年学术文章
@wuu
2014年学术文章
@zh-cn
2014年学术文章
@zh-hans
2014年学术文章
@zh-my
2014年学术文章
@zh-sg
2014年學術文章
@yue
2014年學術文章
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2014年學術文章
@zh-hant
name
Investigating drug-target asso ...... metadynamics-based algorithms.
@en
type
label
Investigating drug-target asso ...... metadynamics-based algorithms.
@en
prefLabel
Investigating drug-target asso ...... metadynamics-based algorithms.
@en
P50
P356
P1476
Investigating drug-target asso ...... metadynamics-based algorithms.
@en
P2093
Andrea Cavalli
P304
P356
10.1021/AR500356N
P407
P577
2014-12-12T00:00:00Z