Free energies of ligand binding for structurally diverse compounds

Proceedings of the National Academy of Sciences of the United States of America

Volumn 102, Issue 19, 2005, Pages 6750-6754

  Oostenbrink, Chris ^a   Van Gunsteren, Wilfred F ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

Estrogen receptor; Free energy calculation; Molecular dynamics simulation; One step perturbation

Indexed keywords

ESTROGEN RECEPTOR;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; ENERGY TRANSFER; LIGAND BINDING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SIMULATION;

ALGORITHMS; ANIMALS; BINDING SITES; ESTRADIOL; ESTRADIOL CONGENERS; LIGANDS; MODELS, CHEMICAL; MODELS, MOLECULAR; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN STRUCTURE, TERTIARY; PROTEINS; RECEPTORS, ESTROGEN; SOFTWARE; THERMODYNAMICS;

EID: 18744411546     PISSN: 00278424     EISSN: None     Source Type: Journal    
DOI: 10.1073/pnas.0407404102     Document Type: Article

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