Dispersion terms and analysis of size- and charge dependence in an enhanced poisson-boltzmann approach
Document Type
Article
Publication Date
8-2-2007
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. © 2007 American Chemical Society.
Publication Title
Journal of Physical Chemistry B
Recommended Citation
Kar, P.,
Seel, M.,
Hansmann, U.,
&
Höfinger, S.
(2007).
Dispersion terms and analysis of size- and charge dependence in an enhanced poisson-boltzmann approach.
Journal of Physical Chemistry B,
111(30), 8910-8918.
http://doi.org/10.1021/jp072302u
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/8105