Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: Case study of relative binding free energies of fructose-1,6-bisphosphatase inhibitors

Journal of Computational Chemistry

Volumn 32, Issue 10, 2011, Pages 2097-2103

  Rathore, R S ^a   Aparoy, P ^a   Reddanna, P ^a   Kondapi, A K ^a   Rami Reddy, M ^a,b  

^a UNIVERSITY OF HYDERABAD   (India)

^b RR Labs Inc   (United States)

Author keywords

adenosine monophosphate; free energy perturbation method; fructose 1,6 bisphosphatase; molecular dynamics simulations; QM MM; relative binding free energies

Indexed keywords

BINDING ENERGY; CALCULATIONS; FRUCTOSE; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES;

ADENOSINE MONOPHOSPHATE; FREE-ENERGY PERTURBATION METHODS; FRUCTOSE-1 ,6-BISPHOSPHATASE; MOLECULAR DYNAMICS SIMULATIONS; QM/MM; RELATIVE BINDING;

FREE ENERGY;

ADENOSINE PHOSPHATE; FRUCTOSE BISPHOSPHATASE;

ANALOGS AND DERIVATIVES; ANTAGONISTS AND INHIBITORS; DIABETES MELLITUS; DRUG DESIGN; ENZYMOLOGY; MOLECULAR DYNAMICS; THERMODYNAMICS;

ADENOSINE MONOPHOSPHATE; DIABETES MELLITUS; DRUG DESIGN; FRUCTOSE-BISPHOSPHATASE; MOLECULAR DYNAMICS SIMULATION; THERMODYNAMICS;

EID: 79958215253     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21791     Document Type: Article

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