Solvation free energies calculated using the GB/SA model: Sensitivity of results on charge sets, protocols, and force fields

Journal of Computational Chemistry

Volumn 19, Issue 7, 1998, Pages 769-780

  Reddy, M Rami ^a   Erion, Mark D ^a   Agarwal, Atul ^a   Viswanadhan, Vellarkad N ^b   McDonald, D Quentin ^c   Still, W Clark ^c  

^a Metabasis Therapeutics Inc   (United States)

^b Columbia University ^*

^c Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

AMBER force field; Energy minimization calculations; GB SA solvent model; Macromodel; Solvation free energies; Thermodynamic cycle perturbation (TCP) calculations

Indexed keywords

EID: 0000122439     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199805)19:7<769::AID-JCC7>3.0.CO;2-O     Document Type: Article

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