Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 48: Focus: The Physics of Water Interactions with Biological Matter (joint session BP/CPP, organized by CPP)

CPP 48.6: Vortrag

Donnerstag, 10. März 2016, 11:45–12:00, H37

Explicitly implicit solutions: Cavity optimization on the cheap — •David Egger, Christoph Scheurer, Karsten Reuter, and Harald Oberhofer — Technische Universität München, Garching, Germany

In recent years the importance of the solvent response in catalytic, bio- and photochemical processes has become more and more apparent. Yet, in ab-initio computer simulations treating the solvent effect in an efficient but accurate manner is still a major challenge. Unfortunately, an explicit inclusion of solvent molecules significantly increases the associated computational costs. Therefore, continuum solvation models which treat the solute-solvent interaction implicitly through their dielectric permittivities, are often the method of choice. The transitions between these permittivities define a dielectric ’cavity’ that is generally defined over free parameters.

In our contribution, we study the validity of such an approach by comparing the implicit potential response to that of explicit classical MD simulations. We reverse engineer an optimal cavity by minimizing the differences between explicit and implicit spatially resolved electrostatic reaction potential of the solvent. To this end we also investigate a number of different models of the permittivity transition function and cavity. Finally, we present optimization results for ions and small molecules in water.