Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge

Journal of Computer-Aided Molecular Design

Volumn 24, Issue 4, 2010, Pages 373-383

  Purisima, Enrico O ^a   Corbeil, Christopher R ^a   Sulea, Traian ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

Continuum solvation; Continuum van der Waals; First hydration shell; Hydration; LIE; Prospective study

Indexed keywords

BINDING ENERGY; CHEMICAL ANALYSIS; CONTINUUM MECHANICS; FISH; FORECASTING; MOLECULAR DYNAMICS; MOLECULES; PROTEINS; SOLVATION; SOLVENTS; STATISTICAL TESTS; VAN DER WAALS FORCES;

CONTINUUM SOLVATIONS; CONTINUUM VAN DER WAAL; EXPLICIT SOLVENTS; FIRST HYDRATION SHELL; HYDRATION FREE ENERGIES; INTERACTION ENERGIES; LINEAR INTERACTION ENERGY; PROSPECTIVE STUDY; SOLVENT MODEL; VAN DER WAAL;

HYDRATION;

ACCURACY; ARTICLE; CALIBRATION; CHEMICAL INTERACTION; CHEMICAL REACTION; CONTROLLED STUDY; HYDRATION; MATHEMATICAL COMPUTING; MATHEMATICAL MODEL; MEDICAL RESEARCH; MOLECULAR DYNAMICS; PARAMETER; PRIORITY JOURNAL; SENSITIVITY ANALYSIS; SOLVATION; STATIC ELECTRICITY;

EID: 77953325045     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-010-9341-9     Document Type: Article

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