Enhanced molecular dynamics sampling of drug target conformations

Biopolymers

Volumn 105, Issue 1, 2016, Pages 35-42

  Rodriguez Bussey, Isela G ^a   Doshi, Urmi ^a   Hamelberg, Donald ^a  

^a GEORGIA STATE UNIVERSITY   (United States)

Author keywords

accelerated molecular dynamics; cyclophilin A; enhanced sampling; RaMD db

Indexed keywords

DEGREES OF FREEDOM (MECHANICS); LIGANDS; PHASE SPACE METHODS;

ACCELERATED MOLECULAR DYNAMICS; COMPUTER-AIDED DRUG DISCOVERY; CYCLOPHILIN A; ENHANCED SAMPLINGS; EQUILIBRIUM PROPERTIES; RAMD-DB; STRUCTURE BASED DRUG DESIGNS; TRADITIONAL APPROACHES;

MOLECULAR DYNAMICS;

CYCLOPHILIN A; LIGAND; RECEPTOR; ENZYME INHIBITOR;

COMPUTER AIDED DESIGN; CONFORMATION; DRUG DESIGN; DRUG DEVELOPMENT; DRUG STRUCTURE; DRUG TARGETING; MOLECULAR DYNAMICS; REVIEW; SAMPLING; SIMULATION; ANTAGONISTS AND INHIBITORS; CHEMISTRY; HUMAN; STRUCTURE ACTIVITY RELATION;

CYCLOPHILIN A; ENZYME INHIBITORS; HUMANS; MOLECULAR DYNAMICS SIMULATION; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84945283912     PISSN: 00063525     EISSN: 10970282     Source Type: Journal    
DOI: 10.1002/bip.22740     Document Type: Review

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