Towards understanding the mechanisms of molecular recognition by computer simulations of ligand-protein interactions

Journal of Molecular Recognition

Volumn 12, Issue 6, 1999, Pages 371-389

  Verkhivker, Gennady M ^a   Rejto, Paul A ^a   Bouzida, Djamal ^a   Arthurs, Sandra ^a   Colson, Anthony B ^a   Freer, Stephan T ^a   Gehlhaar, Daniel K ^a   Larson, Veda ^a   Luty, Brock A ^a   Marrone, Tami ^a   Rose, Peter W ^a  

^a AGOURON PHARMACEUTICALS INC   (United States)

Author keywords

Binding free energy profiles; Ligand optimization; Methotrexate DHFR; Molecular docking; Molecular recognition; Monte Carlo simulations; Protein folding; Weighted histogram analysis

Indexed keywords

COMPUTER ANALYSIS; DIHYDROFOLATE REDUCTASE; LIGAND BINDING; LIGAND; METHOTREXATE; PROTEIN BINDING; PROTEIN FOLDING; PROTEIN INTERACTION; RECEPTOR; SIMULATION; THERMOSTABILITY;

ANIMALS; BINDING SITES; COMPUTER SIMULATION; EVOLUTION, MOLECULAR; FOLIC ACID ANTAGONISTS; LIGANDS; MACROMOLECULAR SUBSTANCES; METHOTREXATE; MODELS, CHEMICAL; MODELS, MOLECULAR; MONTE CARLO METHOD; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN FOLDING; SELECTION (GENETICS); STRUCTURE-ACTIVITY RELATIONSHIP; TETRAHYDROFOLATE DEHYDROGENASE; THERMODYNAMICS;

EID: 0033226561     PISSN: 09523499     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1099-1352(199911/12)12:6<371::AID-JMR479>3.0.CO;2-O     Document Type: Article

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