Molecular dynamics simulations of the docking of substituted N5-deazapterins to dihydrofolate reductase

Protein Engineering

Volumn 10, Issue 1, 1997, Pages 23-30

  Gorse, Alain Dominique ^a   Gready, Jill E ^a  

^a Biology and Environment   (Australia)

Author keywords

Binding free energies; Drug design; Ligand docking; Molecular dynamics simulation; Simulated annealing

Indexed keywords

CATION; DEAZEPTERIN; DIHYDROFOLATE REDUCTASE; PTERIN DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; BINDING SITE; CANCER THERAPY; DISSOCIATION CONSTANT; DRUG DESIGN; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN BINDING; STRUCTURE ACTIVITY RELATION;

EID: 0031023843     PISSN: 02692139     EISSN: None     Source Type: Journal    
DOI: 10.1093/protein/10.1.23     Document Type: Article

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