Fast estimation of solvation free energies for diverse chemical species

Journal of Physical Chemistry B

Volumn 116, Issue 12, 2012, Pages 3772-3779

  Boyer, Robert D ^a   Bryan, Richard L ^a  

^a BioLeap Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CALCULATIONS; CHEMICAL COMPOUNDS; FREE ENERGY; SOLVATION;

AB INITIO; ACCURATE PREDICTION; BINDING AFFINITIES; BIOCHEMICAL PROCESS; CHEMICAL FEATURES; CHEMICAL SPECIES; CONFORMATIONAL SEARCH; DRUG DESIGN; EMPIRICAL MODEL; EXPERIMENTAL DATA; FAST ESTIMATION; INTERACTION PHENOMENA; INTERACTIVE APPLICATIONS; LIGAND BINDING; MEAN ABSOLUTE ERROR; NEW SPECIES; PHARMACEUTICAL APPLICATIONS; REFERENCE DATA; SOLVATION FREE ENERGIES; SOLVATION MODELS; SOLVENT-ACCESSIBLE SURFACES; TRAINING SETS;

CONFORMATIONS;

EID: 84859249628     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp300440d     Document Type: Article

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