Calculation of relative binding affinities of fructose 1,6-bisphosphatase mutants with adenosine monophosphate using free energy perturbation method

Journal of Computational Chemistry

Volumn 28, Issue 5, 2007, Pages 932-937

  Mutyala, Ravichandra ^a,b   Reddy, R N ^b,c   Sumakanth, M ^d   Reddanna, P ^e   Reddy, M Rami ^f  

^a RR Labs Inc   (United States)

^b Rational Labs (P) Limited   (India)

^c IDA Mallapur   (India)

^d RR College of Pharmacy   (India)

^e UNIVERSITY OF HYDERABAD   (India)

^f Metabasis Therapeutics Inc   (United States)

Author keywords

Free energy perturbation method; Fructose 1,6 bisphosphatase; Molecular dynamics simulations; Relative binding free energies; Thread method

Indexed keywords

FREE ENERGY PERTURBATION (FEP); FRUCTOSE 1,6-BISPHOSPHATASE; MOLECULAR DYNAMICS SIMULATIONS; RELATIVE BINDING FREE ENERGIES; THREAD METHOD;

BINDING ENERGY; ENZYME INHIBITION; FREE ENERGY; FRUCTOSE; HYDROGEN BONDS; LIGANDS; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES;

MUTAGENESIS;

ADENOSINE PHOSPHATE; FRUCTOSE BISPHOSPHATASE;

ALGORITHM; ARTICLE; BINDING SITE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; DRUG ANTAGONISM; HYDROGEN BOND; HYDROPHOBICITY; METABOLISM; MUTATION; THERMODYNAMICS;

ADENOSINE MONOPHOSPHATE; ALGORITHMS; BINDING SITES; COMPUTER SIMULATION; FRUCTOSE-BISPHOSPHATASE; HYDROGEN BONDING; HYDROPHOBICITY; MOLECULAR CONFORMATION; MUTATION; THERMODYNAMICS;

EID: 33947690213     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20617     Document Type: Article

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