A hybrid method of molecular dynamics and harmonic dynamics for docking of flexible ligand to flexible receptor

Journal of Computational Chemistry

Volumn 25, Issue 16, 2004, Pages 1995-2005

  Tatsumi, Rie ^a   Fukunishi, Yoshifumi ^b   Nakamura, Haruki ^b,c  

^a Japan Biological Information Research Center   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^c OSAKA UNIVERSITY   (Japan)

Author keywords

Harmonic dynamics; Molecular dynamics; Principal component analysis; Receptor flexibility; Receptor ligand docking

Indexed keywords

CHEMICAL ANALYSIS; CHEMICAL COMPOUNDS; CONFORMATIONS; EIGENVALUES AND EIGENFUNCTIONS; HARMONIC ANALYSIS; HYDROGEN BONDS; MOTION CONTROL; PRINCIPAL COMPONENT ANALYSIS;

DOCKING SIMULATION; HARMONIC DYNAMICS; RECEPTOR FLEXIBILITY; RECEPTOR-LIGAND DOCKING;

MOLECULAR DYNAMICS;

LIGAND; PROTEINASE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; METHODOLOGY; PHYSICAL CHEMISTRY; PROTEIN CONFORMATION; THERMODYNAMICS;

ALGORITHMS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; HIV PROTEASE; LIGANDS; MODELS, MOLECULAR; PROTEIN CONFORMATION; THERMODYNAMICS;

EID: 9244235496     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20133     Document Type: Article

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