Regensburg 2013 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 87: Focussed Session: Solid-liquid Interfaces III
O 87.9: Vortrag
Freitag, 15. März 2013, 12:30–12:45, H31
Quantitative Dissolution Rates of Active Pharmaceutical Molecules at the Crystal-Water-Interface from Molecular Dynamics Simulations — •Julian Schneider1, Maximilian Greiner2, Berna Dogan1, Heiko Briesen2, and Karsten Reuter1 — 1Department Chemie, Technical University Munich, Germany — 2Chair for Process Systems Engineering, Technical University Munich, Germany
The dissolution of active pharmaceutical ingredients (API) plays a significant role in the pharmcokinetics of orally administered drugs. For the development of a fully-integrated in-silico multiscale approach to predict the dissolution rate of an API compound, detailed knowledge about the deintegration process of single molecules out of the crystal surface is required. Since a lot of prototypical API molecules, such as aspirin, do not exhibit spontaneous dissolution in the accessible time of atomistic molecular dynamics simulations, gathering such information turns out to be a difficult task. Employing advanced simulation techniques, we propose methods which allow for the accelerated simulation of molecular deintegration processes and the calculation of the associated rate constants. In a subsequent step these values can be used to couple the atomistic representation of the API-water-interface to a kinetic Monte Carlo (kMC) model in order to bridge the scale towards larger simulation times and systems.