We have developed a Poisson-Boltzmann (PB) solvent model by reproducing both the polar and nonpolar parts to those of B3LYP/6-31G* SMD model implemented in Gaussian 09. Then the PB model has been extensively evaluated by (1) prediction of the hydration free energies for a 200-molecule test set

Prediction of binding affinities with a Poisson-Boltzmann continuum solvent model

245th National Meeting (2013)

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