Dispersion Terms and Analysis of Size- Charge Dependence in an Enhanced Poisson Boltzmann Approach

Details Dispersion Terms and Analysis of Size- Charge Dependence in an Enhanced Poisson Boltzmann Approach Dispersion Terms and Analysis of Size- Charge Dependence in an Enhanced Poisson Boltzmann Approach

2007-11-27

arxiv.org/abs/0711.4266v1

J. Phys. Chem. B, 111 (30), 8910 -8918, 2007

Physics

Biological Physics

Scientific paper

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.

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