Use of a QM/MM-based FEP method to evaluate the anomalous hydration behavior of simple alkyl amines and amides: Application to the design of FBPase inhibitors for the treatment of type-2 diabetes

Journal of the American Chemical Society

Volumn 133, Issue 21, 2011, Pages 8059-8061

  Reddy, M Rami ^a,b   Singh, U Chandra ^c   Erion, Mark D ^d  

^a UNIVERSITY OF HYDERABAD   (India)

^b RR Labs Inc   (United States)

^c AM Technology   (United States)

^d MERCK RESEARCH LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; ELECTROSTATICS; HYDRATION; QUANTUM THEORY; SCAFFOLDS; VAN DER WAALS FORCES;

ELECTROSTATIC FREE ENERGY; FREE ENERGY PERTURBATION; FRUCTOSE-1 ,6-BISPHOSPHATASE; HYDRATION BEHAVIORS; HYDRATION FREE ENERGIES; MOLECULAR SCAFFOLDS; SOLVATION FREE ENERGIES; VAN DER WAALS CONTRIBUTION;

FREE ENERGY;

5 AMINO 4 IMIDAZOLECARBOXAMIDE RIBOSIDE PHOSPHATE; ADENOSINE PHOSPHATE; AMIDE; AMINE; FRUCTOSE 1,6 BISPHOSPHATE;

ARTICLE; AUTOMATION; BINDING AFFINITY; CONTROLLED STUDY; DRUG DESIGN; DRUG TARGETING; ENERGY YIELD; FREE ENERGY PERTURBATION; HYDRATION; MATHEMATICAL PARAMETERS; MOLECULAR MECHANICS; NON INSULIN DEPENDENT DIABETES MELLITUS; QUANTUM MECHANICS; STATIC ELECTRICITY; SURFACE CHARGE;

EID: 79957679993     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja201637q     Document Type: Article

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