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

Parimal Kar; Max Seel; Ulrich H. E. Hansmann; Siegfried Hoefinger

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arXiv · 0711.4266

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

Parimal Kar·Max Seel·Ulrich H. E. Hansmann·Siegfried Hoefinger

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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.

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Parimal Kar, Max Seel, Ulrich H. E. Hansmann, Siegfried Hoefinger. 2007-11-27. Dispersion Terms and Analysis of Size- Charge Dependence in an Enhanced Poisson Boltzmann Approach. https://arxiv.org/abs/0711.4266

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