Multiple ligand-binding modes in bacterial R67 dihydrofolate reductase

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 3, 2005, Pages 165-187

  Alonso, Hernán ^a   Gillies, Malcolm B ^a   Cummins, Peter L ^a   Bliznyuk, Andrey A ^b   Gready, Jill E ^a  

^a Australian National University   (Australia)

^b AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

AutoDock; Consensus scoring; Docking; FlexX; GROMACS; Interligand cooperativity; Ligand mobility; Molecular dynamics; Reactive complex

Indexed keywords

BINDING ENERGY; COMPLEXATION; HYDROGEN BONDS; LIGANDS;

AUTODOCK; CONSENSUS SCORING; COOPERATIVITY; DOCKING; FLEXX; GROMACS; INTERLIGAND COOPERATIVITY; LIGAND MOBILITY; R67 DIHYDROFOLATE REDUCTASE; REACTIVE COMPLEXES;

MOLECULAR DYNAMICS;

DIHYDROFOLATE REDUCTASE; DIHYDROFOLIC ACID; DOCKING PROTEIN; PTERIN; REDUCED NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE; TRIMETHOPRIM;

ALGORITHM; ARTICLE; COMPUTER PROGRAM; COMPUTER SIMULATION; LIGAND BINDING; MOLECULAR DYNAMICS; NONHUMAN; PLASMID; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN PROTEIN INTERACTION; PROTEIN STRUCTURE; SEQUENCE HOMOLOGY; STRUCTURAL HOMOLOGY; STRUCTURE ANALYSIS;

EID: 22144475818     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-3693-6     Document Type: Article

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