Advances in binding free energies calculations: QM/MM-based free energy perturbation method for drug design

Current Pharmaceutical Design

Volumn 19, Issue 26, 2013, Pages 4674-4686

  Rathore, R S ^a,b   Sumakanth, M ^a,c   Siva Reddy, M ^a   Reddanna, P ^b   Rao, Allam Appa ^b   Erion, Mark D ^d   Reddy, M R ^a  

^a Rational Labs (P) Limited   (India)

^b UNIVERSITY OF HYDERABAD   (India)

^c RBVRR Women s College of Pharmacy   (India)

^d MERCK RESEARCH LABORATORIES   (United States)

Author keywords

Free energy perturbation; Fructose 1,6 bisphosphatase (FBPase); Molecular mechanics; QM MM based FEP method; Quantum mechanics

Indexed keywords

AMIDE; AMINE; FRUCTOSE 1,6 BISPHOSPHATE; FRUCTOSE 6 PHOSPHATE; FRUCTOSE BISPHOSPHATASE;

ARTICLE; BINDING AFFINITY; CALCULATION; CRYSTAL STRUCTURE; DRUG DESIGN; ENERGY; HYDRATION; MOLECULAR DOCKING; MOLECULAR MECHANICS; NON INSULIN DEPENDENT DIABETES MELLITUS; PREDICTION; PRIORITY JOURNAL; PROTEIN HYDROLYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM MECHANICS; THERMODYNAMICS;

EID: 84881334818     PISSN: 13816128     EISSN: 18734286     Source Type: Journal    
DOI: 10.2174/1381612811319260002     Document Type: Article

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