Relative Solvation Free Energies Calculated Using Explicit Solvent

Relative Solvation Free Energies Calculated Using Explicit Solvent 

Atul Agarwal, Frank K. Brown, and M. Rami Reddy fWyeth-Ayerst Research/AHP, Pearl River, NY 10965 R.W. Johnson, PRI, Raritan, NJ 08869 Metabasis Therapeutics, Inc., San Diego, CA 92121 

Desolvation free energies are computed using either explicit solvent or an implicit solvent model. While explicit solvent simulations are usually considered more accurate or at least more representative of the true molecular environment, simulations using implicit solvent are often chosen 

This chapter summarizes most of the studies reported in the literature to date that use the free energy methodology to calculate relative solvation free energies with explicit solvent. In addition, the results are used to define the current scope and limitations of the methodology. 

CALCULATED SOLVATION FREE ENERGIES 3.1 Convergence of Results 

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Agarwal A, Brown FK, Reddy MR. Relative solvation free energies calculated using explicit solvent. In Reddy MR, Erion MD, eds. Free Energy Calculations in Rational Drug Design. New York Kluwer/Plenum, 2001 95-117. 

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