Dispersion Terms and Analysis of Size- Charge Dependence in an Enhanced Poisson Boltzmann Approach
Biological Physics
2007-11-28 v1 Chemical Physics
Abstract
We implement a well-established concept to consider dispersion effects within a Poisson-Boltzmann approach of continuum solvation of proteins. The theoretical framework is particularly suited for boundary element methods. Free parameters are determined by comparison to experimental data as well as high-level quantum mechanical reference calculations. The method is general and can be easily extended in several directions. The model is tested on various chemical substances and found to yield good-quality estimates of the solvation free energy without obvious indication of any introduced bias. Once optimized, the model is applied to a series of proteins, and factors such as protein size or partial charge assignments are studied.
Keywords
Cite
@article{arxiv.0711.4266,
title = {Dispersion Terms and Analysis of Size- Charge Dependence in an Enhanced Poisson Boltzmann Approach},
author = {Parimal Kar and Max Seel and Ulrich H. E. Hansmann and Siegfried Hoefinger},
journal= {arXiv preprint arXiv:0711.4266},
year = {2007}
}