title: Dispersion terms and analysis of size- and charge dependence in an enhanced Poisson-Boltzmann approach.
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.
authors.affiliation: Department of Physics, Michigan Technological University, 1400 Townsend Drive, Houghton, Michigan 49931-1295, USA.
authors.forename: Parimal
authors.initials: P
authors.lastname: Kar
authors.forename: Max
authors.initials: M
authors.lastname: Seel
authors.forename: Ulrich H E
authors.initials: UH
authors.lastname: Hansmann
authors.forename: Siegfried
authors.initials: S
authors.lastname: Höfinger
mesh_terms: D000465:Algorithms; D008958:Models, Molecular; D010316:Particle Size; D016012:Poisson Distribution; D011506:Proteins / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D011506:Proteins; D012996:Solutions