Integrating electronic-embedding QM/MM approaches with implicit electrostatic solvent models

COMP 186

Jose A. Gascon, Department of Chemistry, University of Connecticut, 55 North Eagleville Rd., Storrs, CT 06269
An open problem in modeling chemical events in QM/MM methods is how to incorporate solvent effects via continuum dielectric models. Implicit solvent models have today wide use in electronic structure calculations of small molecules. One of these models is based on the COSMO method which assumes that the surface of the molecule acts as a conductor. Image charges are added on the molecular surface to satisfy the appropriate boundary conditions in the presence of solute charges. We have developed a self-consistent domain fragmentation of conductor-like screening charges (FCOSMO). The approach is based on a fragmentation of the macromolecular surface into small density domains, which are iteratively and self-consistently derived by solving classical electrostatic boundary conditions, allowing for analytical solutions of each charge domain, largely improving scalability. Furthermore, iteration on density domains is then coupled with iterations on QM spatial domains in QM/MM calculation.
 

Hewlett-Packard Scholar Awards
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Division of Computers in Chemistry

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009