Fast prediction of hydration free energies from molecular interaction fields

Journal of Molecular Graphics and Modelling

Volumn 20, Issue 2, 2001, Pages 123-131

  Jäger, Robert ^a   Kast, Stefan M ^a  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

GRID; Hydration free energy; Molecular surface; QSAR; Solvation

Indexed keywords

ERROR ANALYSIS; HYDRATION; MOLECULES; REGRESSION ANALYSIS;

MOLECULAR INTERACTION;

FREE ENERGY;

ORGANIC COMPOUND;

ACCURACY; ARTICLE; CALCULATION; HYDRATION; MOLECULAR INTERACTION; PREDICTION; PRIORITY JOURNAL; STATISTICAL MODEL;

COMPUTER SIMULATION; DRUG DESIGN; MODELS, CHEMICAL; MODELS, MOLECULAR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; WATER;

EID: 0035204314     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(01)00108-5     Document Type: Article

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