Sampling and convergence in free energy calculations of protein-ligand interactions: The binding of triphenoxypyridine derivatives to factor Xa and trypsin

Journal of Computer-Aided Molecular Design

Volumn 17, Issue 10, 2003, Pages 673-686

  Villa, Alessandra ^a   Zangi, Ronen ^a   Pieffet, Gilles ^a   Mark, Alan E ^a  

^a UNIVERSITY OF GRONINGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BINDING ENERGY; FREE ENERGY; MOLECULAR DYNAMICS;

BINDING MODES; CRITICAL ASSESSMENT; DYNAMICS SIMULATION; ENERGY EVALUATION; FACTOR XA; FREE-ENERGY CALCULATIONS; NET CHARGES; PROTEIN-LIGAND INTERACTIONS; SERINE PROTEASE; SIMULATION TECHNIQUE;

ATOMS;

BLOOD CLOTTING FACTOR 10A; LIGAND; PYRIDINE DERIVATIVE; SERINE PROTEINASE; TRYPSIN;

ARTICLE; BINDING KINETICS; COMPUTER SIMULATION; CONTROLLED STUDY; DECISION MAKING; DRUG DESIGN; DRUG STRUCTURE; GENE MUTATION; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; PREDICTION; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN INTERACTION; SAMPLING; TIME;

EID: 1542398220     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:JCAM.0000017374.53591.32     Document Type: Article

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