Dependence in an Enhanced Poisson-Boltzmann Approach

We implement a well-established concept to consider dispersion effects within a PoissonBoltzmann 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.