COMP 381 |
| Explicit treatment of electrostatic polarization has been demonstrated to significantly improve accuracy of energy-related calculations (binding energies, acidity constants, etc.) in biologically relevant molecules. However, the computational cost of explicitly including such polarization terms is often too high to make them practical. An approximation to the inducible dipole model of electrostatic polarization has been developed. It has been shown to permit to accelerate calculations with empirical force fields and explicit treatment of electrostatic polarization by ca. an order of magnitude. At the same time, there is no noticeable decrease in accuracy. The technique has been used to produce force field parameters for molecules containing groups present in protein backbone and side-chains (such as amide, etc.). High-level quantum mechanical data as well as available experimental results are used for this parameterization. This work is viewed as the first step toward developing a fast and accurate complete polarizable force field for proteins. |
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Current Techniques in Molecular Simulation of Biological Systems
9:00 AM-11:55 AM, Wednesday, August 22, 2007 BCEC -- 156B, Oral
Division of Computers in Chemistry |