Predictions of hydration free energies from continuum solvent with solute polarizable models: The SAMPL2 blind challenge

Journal of Computer-Aided Molecular Design

Volumn 24, Issue 4, 2010, Pages 361-372

  Meunier, Alexandre ^a   Truchon, Jean François ^a  

^a MERCK FROSST CENTRE FOR THERAPEUTIC RESEARCH   (Canada)

Author keywords

EPIC; Hydration energy; Implicit solvent; Poisson Boltzmann; Polarizability; SAMPL2; Solvation energy

Indexed keywords

CONTINUUM MECHANICS; FREE ENERGY; HYDRATION; POLARIZATION; SOLVENTS;

CONTINUUM MODEL; ELECTRONIC POLARIZATION; EPIC; HYDRATION ENERGIES; HYDRATION FREE ENERGIES; IMPLICIT SOLVENTS; POISSON-BOLTZMANN; POLARIZABILITIES; SAMPL2; SOLVATION ENERGY;

FORECASTING;

SOLVENT;

ACCURACY; ARTICLE; CHEMICAL REACTION; CONFORMATION; CONTROLLED STUDY; GEOMETRY; HYDRATION; MATHEMATICAL COMPUTING; MATHEMATICAL MODEL; MEDICAL RESEARCH; POLARIZATION; PREDICTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; SIMULATION; SOLUTE; SOLVENT EFFECT; STATIC ELECTRICITY; THEORY;

EID: 77953326197     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-010-9339-3     Document Type: Article

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