title: Fast Calculations of Electrostatic Solvation Free Energy from Reconstructed Solvent Density using proximal Radial Distribution Functions.
abstract: Although detailed atomic models may be applied for a full description of solvation, simpler phenomenological models are particularly useful to interpret the results for scanning many, large, complex systems where a full atomic model is too computationally expensive to use. Among the most costly are solvation free energy evaluations by simulation. Here we develop a fast way to calculate electrostatic solvation free energy while retaining much of the accuracy of explicit solvent free energy simulation. The basis of our method is to treat the solvent not as a structureless dielectric continuum, but as a structured medium by making use of universal proximal radial distribution functions. Using a deca-alanine peptide as a test case, we compare the use of our theory with free energy simulations and traditional continuum estimates of the electrostatic solvation free energy.
authors.affiliation: Program in Structural and Computational Biology and Molecular Biophysics, Baylor College of Medicine, Houston, TX 77030 USA.
authors.forename: Bin
authors.initials: B
authors.lastname: Lin
authors.forename: Ka-Yiu
authors.initials: KY
authors.lastname: Wong
authors.forename: Char
authors.initials: C
authors.lastname: Hu
authors.forename: Hironori
authors.initials: H
authors.lastname: Kokubo
authors.forename: B Montgomery
authors.initials: BM
authors.lastname: Pettitt