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Hydration Energy from a Composite Method for Implicit Representation of Solvent
Anna Pomogaeva1, Daniel M Chipman1
1Radiation Laboratory, University of Notre Dame , Notre Dame, Indiana 46556-5674, United States.
Abstract:
The CMIRS1.0 (composite method for implicit representation of solvent, Version 1.0) model is introduced for efficacious and inexpensive computation of hydration free energies. The method collects together several disparate models designed to describe short-range dispersion, exchange, and hydrogen bonding interactions as well as long-range electrostatic interactions. All the interactions are formulated as functionals of the solute charge density. The model uses only six adjustable parameters to determine the various short-range terms. In conjunction with an isodensity criterion that uses one parameter to determine the solute cavity size and shape, the model is tested on a large database of neutral and ionic solutes in water. The mean unsigned error compared to experiment is found to be as low as 0.8 kcal/mol for neutral solutes and 2.4 kcal/mol for ionic solutes, which is comparable to or better than other analogous approaches in the literature that invoke many more fitting parameters.
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