Vortrag von Prof. Dr. Andreas Hildebrandt2. April, 2023 2023-04-02 1:51
Am Mittwoch, 10. Juli 2019, wird Prof. Dr. Andreas Hildebrandt (Institute of Computer Science, Johannes Gutenberg University Mainz) einen Vortrag im Rahmen der ZBI “Distinguished Speaker Series” zum Thema “Biomolecules in a structured solvent – a nonlocal electrostatics treatment” halten.
Electrostatic interactions are a major contributor to protein-protein and protein-ligand interactions. In contrast to other molecular interaction components, they can be significant over medium to long distances and are thus crucial for molecular visibility. Research areas such as rational drug design require accurate estimate estimates of potentials and free energies influenced by electrostatics. One major challenge in this context, however, is the treatment of the solvent the molecules are immersed in, i.e., water in a biological context. Strong simplifications of the structure of such polarizable and highly structured solvents are commonplace to achieve the required computational efficiency, but invariably lead to inaccuracies.
In my talk, I will present efficient how we can model water in an implicit but nonlocal fashion to account for correlation of molecular polarization due to the water network around the solute. I will demonstrate that this model leads to qualitatively and quantitatively different results than classical local approaches that fit well to experimentally reported quantities. I will further discuss how the nonlocal model can be solved efficiently on a computer, and will report on an open-source, cross-platform software package for the computation of nonlocal protein electrostatics for the task.