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

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dc.creatorKar, Parimal
dc.creatorSeel, Max
dc.creatorHansmann, Ulrich H. E.
dc.creatorHoefinger, Siegfried
dc.date2007-11-27
dc.date.accessioned2026-07-07T08:45:23Z
dc.date.available2026-07-07T08:45:23Z
dc.descriptionWe 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.
dc.identifierhttps://arxiv.org/abs/0711.4266
dc.identifierhttp://arxiv.org/abs/0711.4266
dc.identifierJ. Phys. Chem. B, 111 (30), 8910 -8918, 2007
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/142949
dc.subjectBiological Physics
dc.subjectChemical Physics
dc.titleDispersion Terms and Analysis of Size- Charge Dependence in an Enhanced Poisson Boltzmann Approach
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