Theoretical studies on the effects of methods and parameterization on the calculated free energy of hydration for small molecules

International Journal of Quantum Chemistry

Volumn 99, Issue 3, 2004, Pages 161-178

  Alagona, Giuliano ^a   Ghio, Caterina ^a   Nagy, Peter I ^b  

^a CNR   (Italy)

^b UNIVERSITY OF TOLEDO   (United States)

Author keywords

Charge parameterization; Continuum solvent; Explicit solvent; Free energy of hydration; PCM and SCIPCM applications

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL METHODS; COMPUTER SIMULATION; CONTINUUM MECHANICS; GIBBS FREE ENERGY; HYDRATION; HYDROGEN BONDS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PARAMETER ESTIMATION; POLARIZATION; RELAXATION PROCESSES;

CHARGE PARAMETERIAZATION; CONTINUUM SOLVENT; EXPLICIT SOLVENT; FREE ENERGY OF HYDRATION; PCM AND SCIPCM APPLICATIONS;

QUANTUM THEORY;

EID: 84962440865     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20117     Document Type: Article

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