Calculation of the solvation free energy of neutral and ionic molecules in diverse solvents

Journal of Chemical Information and Modeling

Volumn 51, Issue 1, 2011, Pages 105-114

  Lee, Sehan ^a   Cho, Kwang Hwi ^b   Lee, Chang Joon ^a   Kim, Go Eun ^a   Na, Chul Hee ^a   In, Youngyong ^c   No, Kyoung Tai ^a,c  

^a Yonsei University   (South Korea)

^b Soongsil University   (South Korea)

^c Bioinformatics and Molecular Design Research Center (BMDRC)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULES; SOLVATION; SOLVENTS;

DIVERSE SOLVENTS; HYDRATION FREE ENERGIES; MEAN ABSOLUTE ERROR; NEUTRAL MOLECULES; PARAMETRIZATIONS; SOLVATION FREE ENERGIES; SOLVATION FREE ENERGY DENSITIES;

FREE ENERGY;

ORGANIC COMPOUND; SOLVENT; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; THERMODYNAMICS;

MODELS, MOLECULAR; ORGANIC CHEMICALS; SOLVENTS; THERMODYNAMICS; WATER;

EID: 79952585907     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci100299m     Document Type: Article

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