Mesoscopic Molecular Dynamics Simulations: Development of Models and Computational Strategies for Complex Structural Bioinformatics Problems


Jan/2019 to Dez/2022

There is a wide range of unanswered scientific questions which cannot be answered neither by experiments nor by classical modeling and simulation approaches. One question is how to consider microscopic and macroscopic effects in one model. On the one hand, available microscopic approaches (Molecular Dynamics (MD) type) are precise but computational too complex for large or multi-scale problems. On the other hand, several macroscopic methods (Computational Fluid Dynamics (CFD) type) cannot show crucial microscopic effects. Therefore, a mesoscopic scale model is required that closes this gap. For such a Mesoscopic Molecular Dynamics (MMD) model, we propose to take advantage of the Lattice Boltzmann Method (LBM), a modern CFD method, and state-of-the-art MD methods in order to combine both. This MMD model resolves certain microscopic effects important for the considered macroscopic application. In this project, two complementary academic expert groups from Brazil and Germany join together in order to provide an interdisciplinary research and academic education in the fields of mathematics, computer science, biology, chemistry and engineering to PhD students as well as to researchers.

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