Using metadynamics and path collective variables to study ligand binding and induced conformational transitions

Methods in Molecular Biology

Volumn 819, Issue , 2012, Pages 501-513

  Bešker, Neva ^a   Gervasio, Francesco L ^a  

^a Structural Biology and Biocomputing Programme   (Spain)

Author keywords

Drug design; Free energy methods; Induced fit; Molecular dynamics; Protein flexibility

Indexed keywords

CYCLIN DEPENDENT KINASE 2; CYCLIN DEPENDENT KINASE 5; LIGAND; PROTEIN; PROTEIN KINASE INHIBITOR;

ALGORITHM; ARTICLE; CHEMISTRY; DRUG ANTAGONISM; ENZYME ACTIVE SITE; HUMAN; METABOLISM; MOLECULAR DYNAMICS; PLIABILITY; PROTEIN BINDING; PROTEIN CONFORMATION; THERMODYNAMICS;

ALGORITHMS; CATALYTIC DOMAIN; CYCLIN-DEPENDENT KINASE 2; CYCLIN-DEPENDENT KINASE 5; HUMANS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PLIABILITY; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN KINASE INHIBITORS; PROTEINS; THERMODYNAMICS;

EID: 84855961734     PISSN: 10643745     EISSN: None     Source Type: Book Series    
DOI: 10.1007/978-1-61779-465-0_29     Document Type: Article

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