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Start of funding 01.07.2008
Coarse-Grained Physical Modeling of Hydrophobicity and Electrostatics in Biomolecular Solutions
Dr. Joachim Dzubiella
Technische Universität München
Prof. Dr. J. Andrew McCammon
University of California, San Diego
Department of Biochemistry
This project deals with the coarse-grained (implicit) modeling of the aqueous electrolyte environment
in biomolecular systems, with special focus on hydrophobic and electrostatic interactions. A recentl
solvent model jointly developed by the project leaders [Phys. Rev. Lett. 96, 087802 (2006)] will be further
tested and refined. A particular sub-issue is here the improvement of the mean-field Poisson-Boltzmann
(PB) approach to include inter-ionic and solvent-mediated correlations. Final goal is the implementation
of the results into available software packages which allow for quick estimates of solvation and binding
affinities of biomolecular entities in docking and recognition processes.