SCOPUS 정보 검색 플랫폼

Journal of Computer-Aided Molecular Design

Volumn 24, Issue 8, 2010, Pages 639-658

Prediction of protein-ligand binding affinity by free energy simulations: Assumptions, pitfalls and expectations

(2) Michel, Julien a,b Essex, Jonathan W c

a UNIVERSITY OF EDINBURGH (United Kingdom)

b YALE UNIVERSITY (United States)

c UNIVERSITY OF SOUTHAMPTON (United Kingdom)

Author keywords

Free energy calculations; Molecular simulations; Protein ligand binding affinity; Structure based drug design

Indexed keywords

BINDING ENERGY; BIOINFORMATICS; FREE ENERGY; LIGANDS; PROTEINS; QUANTUM THEORY; STATISTICAL MECHANICS;

'CURRENT; COMPUTATIONAL METHODOLOGY; COMPUTER AIDED DRUG DESIGN; DRUG DISCOVERY; FREE ENERGY SIMULATIONS; FREE-ENERGY CALCULATIONS; MOLECULAR SIMULATIONS; PROTEIN-LIGAND BINDING AFFINITIES; STRUCTURE BASED DRUG DESIGNS;

FORECASTING;

CYCLOOXYGENASE 2 INHIBITOR; LIGAND; PROTEIN; PROTEIN BINDING;

ACCURACY; BINDING AFFINITY; COMPUTER AIDED DESIGN; COMPUTER PREDICTION; COMPUTER SIMULATION; LIGAND BINDING; MATHEMATICAL COMPUTING; MATHEMATICAL MODEL; METHODOLOGY; MOLECULAR DYNAMICS; MONTE CARLO METHOD; POISSON DISTRIBUTION; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN EXPRESSION; PROTEIN PROTEIN INTERACTION; QUANTUM MECHANICS; REVIEW; THERMODYNAMICS; ANIMAL; BIOLOGY; CHEMISTRY; HUMAN; METABOLISM;

ANIMALS; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; HUMANS; LIGANDS; PROTEIN BINDING; PROTEINS; THERMODYNAMICS;

EID: 77955663115 PISSN: 0920654X EISSN: 15734951 Source Type: Journal
DOI: 10.1007/s10822-010-9363-3 Document Type: Review

Times cited : (219)

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