Development of a quantum mechanics-based free-energy perturbation method: Use in the calculation of relative solvation free energies

Journal of the American Chemical Society

Volumn 126, Issue 20, 2004, Pages 6224-6225

  Reddy, M Rami ^a   Singh, U C ^b   Erion, Mark D ^a  

^a Metabasis Therapeutics Inc   (United States)

^b Azaya Therapeutics   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURACY; ANALYTIC METHOD; ARTICLE; CALCULATION; EVALUATION; FREE ENERGY PERTURBATION METHOD; MATHEMATICAL ANALYSIS; QUANTUM MECHANICS; SOLVATION; STRUCTURE ANALYSIS;

EID: 2442668992     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja049281r     Document Type: Article

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30. We have also modified the QM/MM-based FEP method so that both gradients as well as partial atomic charges are obtained using ab initio methods.