Prediction of SAMPL-1 hydration free energies using a continuum electrostatics-dispersion model

Journal of Physical Chemistry B

Volumn 113, Issue 14, 2009, Pages 4511-4520

  Sulea, Traian ^a   Wanapun, Duangporn ^a,b   Dennis, Sheldon ^a   Purisima, Enrico O ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMIDES; CONTINUUM MECHANICS; DISSOCIATION; ELECTROSTATICS; ERRORS; FREE ENERGY; HYDROGEN; ORGANIC POLYMERS; POISSON EQUATION; SOLVATION; VAN DER WAALS FORCES;

AMIDE GROUPS; BLIND PREDICTIONS; BOUNDARY ELEMENTS; CAVITY FORMATIONS; CHEMICAL SENSE; CHEMICAL SPACES; COMPLEX MODELS; CONJUGATED SYSTEMS; CONTINUUM MODELS; DATA SETS; DISPERSION MODELS; ELECTROSTATIC COMPONENTS; EXPERIMENTAL DATUM; HYDRATION FREE ENERGIES; HYDROGEN-BOND; LENNARD-JONES POTENTIALS; MOLECULAR SURFACE AREAS; NEUTRAL COMPOUNDS; PREDICTION ERRORS; PROSPECTIVE STUDIES; RETROSPECTIVE ANALYSIS; SOLVENT EFFECTS; TABULATED DATUM; VAN DER WAALS;

HYDRATION;

EID: 65249151871     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8061477     Document Type: Article

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