Binding selectivity studies of phosphoinositide 3-kinases using free energy calculations

Journal of Chemical Information and Modeling

Volumn 52, Issue 12, 2012, Pages 3213-3224

  Sabbah, Dima A ^a   Vennerstrom, Jonathan L ^a   Zhong, Haizhen A ^b  

^a UNIVERSITY OF NEBRASKA MEDICAL CENTER   (United States)

^b UNIVERSITY OF NEBRASKA AT OMAHA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; FREE ENERGY; HYDROPHOBICITY; LIGANDS; MOLECULAR DYNAMICS; QUANTUM THEORY;

BINDING SELECTIVITY; ELECTROSTATIC POTENTIALS; EXPERIMENTAL VALUES; FREE-ENERGY CALCULATIONS; HYDROPHOBIC INTERACTIONS; HYDROPHOBIC RESIDUES; MOLECULAR DYNAMICS SIMULATIONS; PHOSPHATIDYLINOSITOL;

BINDING ENERGY;

ENZYME INHIBITOR; ISOENZYME; PHOSPHATIDYLINOSITOL 3 KINASE;

ARTICLE; CHEMISTRY; DRUG ANTAGONISM; DRUG DESIGN; ENZYME SPECIFICITY; GENETICS; METABOLISM; MOLECULAR DYNAMICS; MUTATION; PROTEIN BINDING; THERMODYNAMICS;

DRUG DESIGN; ENZYME INHIBITORS; ISOENZYMES; MOLECULAR DYNAMICS SIMULATION; MUTATION; PHOSPHATIDYLINOSITOL 3-KINASES; PROTEIN BINDING; SUBSTRATE SPECIFICITY; THERMODYNAMICS;

EID: 84871555948     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci3003057     Document Type: Article

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