Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations

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

Volumn 108, Issue 25, 2011, Pages 10184-10189

  Buch, Ignasi ^a   Giorgino, Toni ^a   De Fabritiis, Gianni ^a  

^a UNIVERSITAT POMPEU FABRA   (Spain)

Author keywords

Association rates; Binding affinity; Distributed computing; Markov state model; Transition state kinetics

Indexed keywords

BENZAMIDINE;

ARTICLE; CRYSTAL STRUCTURE; HYDROGEN BOND; LIGAND BINDING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; SIMULATION;

ANIMALS; BENZAMIDINES; BINDING SITES; CATTLE; MARKOV CHAINS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; SERINE PROTEINASE INHIBITORS; THERMODYNAMICS; TRYPSIN;

EID: 79960007037     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1103547108     Document Type: Article

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