Computation of relative binding free energy for an inhibitor and its analogs binding with erk kinase using thermodynamic integration md simulation

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 10, 2012, Pages 1159-1169

  Wu, Kuan Wei ^a   Chen, Po Chin ^a   Wang, Jun ^a   Sun, Ying Chieh ^a  

^a NATIONAL TAIWAN NORMAL UNIVERSITY   (Taiwan)

Author keywords

Erk kinase; Inhibitor; MD simulation; Relative binding free energy; Thermodynamic integration

Indexed keywords

BINDING ENERGY; FREE ENERGY; HYDROGEN BONDS; INTEGRATION; MOLECULAR DYNAMICS;

BINDING AFFINITIES; BINDING FREE ENERGY; DYNAMICS SIMULATION; ERK KINASE; EXPERIMENTAL VALUES; INHIBITOR; MD SIMULATION; RELATIVE BINDING; RELATIVE BINDING FREE ENERGY; THERMODYNAMIC INTEGRATION;

LIGANDS;

BENZENE; HYDROGEN; HYDROXYL GROUP; LIGAND; MITOGEN ACTIVATED PROTEIN KINASE INHIBITOR; MITOGEN ACTIVATED PROTEIN KINASE KINASE;

ANALYTIC METHOD; ANALYTICAL ERROR; ARTICLE; BINDING AFFINITY; DRUG STRUCTURE; ENERGY; HYDROGEN BOND; INTERMETHOD COMPARISON; LIGAND BINDING; MATHEMATICAL ANALYSIS; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PREDICTION; PRIORITY JOURNAL; REFERENCE VALUE; RELATIVE BINDING FREE ENERGY; REPRODUCIBILITY; SIMULATION; THERMODYNAMICS;

EID: 84869499151     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9606-6     Document Type: Article

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