The application of three approximate free energy calculations methods to structure based ligand design: Trypsin and its complex with inhibitors

Journal of Computer-Aided Molecular Design

Volumn 12, Issue 3, 1998, Pages 215-227

  Radmer, Randall J ^a   Kollman, Peter A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Free energy calculations; Ligand design; Molecular dynamics; Pictorial Representation of Free Energy Changes (PROFEC)

Indexed keywords

BINDING ENERGY; FREE ENERGY; LIGANDS; VAN DER WAALS FORCES;

BINDING FREE ENERGY; DESIGN PROBLEMS; FREE ENERGY CHANGE; FREE-ENERGY CALCULATIONS; LIGAND DESIGN; PICTORIAL REPRESENTATION; PICTORIAL REPRESENTATION OF FREE ENERGY CHANGE; RELATIVE BINDING; STRUCTURE-BASED; VAN DER WAAL;

MOLECULAR DYNAMICS;

LIGAND; TRYPSIN; TRYPSIN INHIBITOR;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; METABOLISM; THERMODYNAMICS;

LIGANDS; MOLECULAR STRUCTURE; THERMODYNAMICS; TRYPSIN; TRYPSIN INHIBITORS;

EID: 0032058875     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1007905722422     Document Type: Article

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