Role of protein flexibility in the design of Bcl-XL targeting agents: Insight from molecular dynamics

Journal of Computer-Aided Molecular Design

Volumn 23, Issue 1, 2009, Pages 49-61

  Novak, William ^a   Wang, Hongming ^b   Krilov, Goran ^a  

^a BOSTON COLLEGE   (United States)

^b ASTRAZENECA   (United Kingdom)

Author keywords

ABT 737; Bcl XL; Ligand protein interactions; Molecular dynamics; Protein flexibility; Protein protein interfaces

Indexed keywords

BINDING ENERGY; BINDING SITES; CONFORMATIONS; FREE ENERGY; HYDROGEN BONDS; LIGANDS; PROTEINS;

ABT-737; BCL-XL; BINDING AFFINITIES; DYNAMICS SIMULATION; FREE-ENERGY CALCULATIONS; LIGAND-PROTEIN INTERACTION; PROTEIN FLEXIBILITY; PROTEIN INTERFACES; PROTEIN-LIGAND INTERACTIONS; PROTEIN-PROTEIN INTERFACE;

MOLECULAR DYNAMICS;

PROTEIN BCL XL; PROTEIN BCL XL INHIBITOR; PROTEIN INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CONFORMATION; CONTROLLED STUDY; DRUG BINDING; DRUG DESIGN; DRUG TARGETING; ENERGY YIELD; HYDROGEN BOND; LIGAND BINDING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN FUNCTION; PROTEIN PROTEIN INTERACTION; PROTEIN STABILITY; PROTEIN STRUCTURE; SIMULATION;

EID: 58049204429     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-008-9237-0     Document Type: Article

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