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We implement a well-established concept to consider dispersion effects withina Poisson-Boltzmann approach of continuum solvation of proteins. Thetheoretical framework is particularly suited for boundary element methods. Freeparameters are determined by comparison to experimental data as well ashigh-level quantum mechanical reference calculations. The method is general andcan be easily extended in several directions. The model is tested on variouschemical 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 a series of proteins, and factors such as protein sizeor partial charge assignments are studied.

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