Exploring the role of receptor flexibility in structure-based drug discovery

Biophysical Chemistry

Volumn 186, Issue , 2014, Pages 31-45

  Feixas, Ferran ^a   Lindert, Steffen ^a   Sinko, William ^a   McCammon, J Andrew ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b NSF Center for Theoretical Biological Physics   (United States)

Author keywords

Accelerated molecular dynamics; Allostery; Computer aided drug design; Conformational selection; Molecular dynamics; Receptor flexibility

Indexed keywords

ALLOSTERISM; BINDING AFFINITY; BINDING SITE; COMPUTER AIDED DESIGN; CONFORMATIONAL TRANSITION; DRUG DESIGN; DRUG DEVELOPMENT; DRUG PROTEIN BINDING; DRUG STRUCTURE; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN PROTEIN INTERACTION; REVIEW; SIGNAL TRANSDUCTION; VIRTUAL REALITY;

ACCELERATED MOLECULAR DYNAMICS; ALLOSTERY; COMPUTER-AIDED DRUG DESIGN; CONFORMATIONAL SELECTION; MOLECULAR DYNAMICS; RECEPTOR FLEXIBILITY;

ANIMALS; COMPUTER-AIDED DESIGN; DRUG DESIGN; HUMANS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEINS;

EID: 84894256162     PISSN: 03014622     EISSN: 18734200     Source Type: Journal    
DOI: 10.1016/j.bpc.2013.10.007     Document Type: Review

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