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

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• 作者：Parimal Kar ; Max Seel ; Ulrich H. E. Hansmann ; Siegfried Hö ; finger
• 刊名：Journal of Physical Chemistry B
• 出版年：2007
• 出版时间：August 2, 2007
• 年：2007
• 卷：111
• 期：30
• 页码：8910 - 8918
• 全文大小：170K
• 年卷期：v.111,no.30(August 2, 2007)
• ISSN：1520-5207

文摘

We implement a well-established concept to consider dispersion effects within a Poisson-Boltzmann approachof continuum solvation of proteins. The theoretical framework is particularly suited for boundary elementmethods. Free parameters are determined by comparison to experimental data as well as high-level quantummechanical 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 solvationfree energy without obvious indication of any introduced bias. Once optimized, the model is applied to aseries of proteins, and factors such as protein size or partial charge assignments are studied.