The molecular mechanism studies of chirality effect of PHA-739358 on Aurora kinase A by molecular dynamics simulation and free energy calculations

Journal of Computer-Aided Molecular Design

Volumn 25, Issue 2, 2011, Pages 171-180

  Cheng, Yuanhua ^a   Cui, Wei ^b   Chen, Quan ^b   Tung, Chen Ho ^a   Ji, Mingjuan ^b   Zhang, Fushi ^a  

^a TSINGHUA UNIVERSITY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

Aurora kinase; Chirality; MM GBSA; MM PBSA; Molecular dynamic simulations; PHA 739358

Indexed keywords

BINDING ENERGY; CHIRALITY; ENZYMES; FREE ENERGY; STEREOCHEMISTRY; VAN DER WAALS FORCES;

AURORA KINASE; BENZYLIC; BINDING AFFINITIES; DYNAMICS SIMULATION; FREE-ENERGY CALCULATIONS; MM-GBSA; MM-PBSA; MOLECULAR DYNAMIC SIMULATION; MOLECULAR MECHANISM; PHA-739358;

MOLECULAR DYNAMICS;

AURORA A KINASE; DANUSERTIB;

ARTICLE; BINDING AFFINITY; CHIRALITY; CONTROLLED STUDY; DRUG POTENCY; DRUG PROTEIN BINDING; IC 50; MOLECULAR DYNAMICS; MOLECULAR MODEL; PREDICTION; PRIORITY JOURNAL;

EID: 79951672431     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-010-9408-7     Document Type: Article

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