Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors

Journal of Theoretical Biology

Volumn 334, Issue , 2013, Pages 87-100

  Tripathi, Sunil Kumar ^a   Muttineni, Ravikumar ^b   Singh, Sanjeev Kumar ^a  

^a ALAGAPPA UNIVERSITY   (India)

^b SCHRÖDINGER INC   (United States)

Author keywords

Binding free energy; Biological activity; Cell cycle; Glide XP docking; MM GBSA

Indexed keywords

3,5 DIAMINOINDAZOLE; CYCLIN DEPENDENT KINASE 2 INHIBITOR; INDAZOLE DERIVATIVE; PYRIDAZINE; UNCLASSIFIED DRUG;

CATALYSIS; DRUG DEVELOPMENT; LIGAND; MOLECULAR ANALYSIS; PROTEIN;

ACCURACY; ARTICLE; BINDING SITE; BIOLOGICAL ACTIVITY; CHEMICAL STRUCTURE; CLINICAL PROTOCOL; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; DRUG MECHANISM; DRUG POTENCY; DRUG SELECTIVITY; HYDROPHOBICITY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SIMULATION;

BINDING FREE ENERGY; BIOLOGICAL ACTIVITY; CELL-CYCLE; GLIDE XP DOCKING; MM-GBSA;

BINDING SITES; CRYSTALLOGRAPHY, X-RAY; CYCLIN-DEPENDENT KINASE 2; DRUG DESIGN; HUMANS; INDAZOLES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEIN KINASE INHIBITORS; PROTEIN STRUCTURE, TERTIARY; PYRIDAZINES; THERMODYNAMICS;

EID: 84880286488     PISSN: 00225193     EISSN: 10958541     Source Type: Journal    
DOI: 10.1016/j.jtbi.2013.05.014     Document Type: Article

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