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Prof. Dr. Michael Wand Institute of Informatics Universität Mainz Staudinger Weg 9 D-55128 Mainz Tel: +49 6131 3924061 Fax: +49 6131 3923534 Mail: wandm@uni-mainz.de Further information
Dr. Denis Andrienko Max Planck-Institut für Polymerforschung Ackermannweg 10 D-55128 Mainz Tel: +49 6131 379340 Fax: +49 6131 379340 Mail: denis.andrienko@mpip-mainz.mpg.de Further information
Dr. Tristan Bereau Max Planck-Institut für Polymerforschung Ackermannweg 10 D-55128 Mainz Tel: +49 6131 379478 Fax: +49 6131 379340 Mail: bereau@mpip-mainz.mpg.de Further information
Dr. Robin Cortes-Huerto Max Planck-Institut für Polymerforschung Ackermannweg 10 D-55128 Mainz Tel: +49 6131 379-201 Fax: +49 6131 379340 Mail: corteshu@mpip-mainz.mpg.de Further information
Dr. Kostas Daoulas Max Planck-Institut für Polymerforschung Ackermannweg 10 D-55128 Mainz Tel: +49 6131 379 218 Fax: :+49 6131 379340 Mail: kostas.daoulas@mpip-mainz.mpg.de Further information
Prof. Dr. Andreas Hildebrandt Institut für Informatik Universität Mainz Staudingerweg 9 D-55128 Mainz Tel: +49 6131 39 23334 Fax: +49 6131 39 23534 Mail: andreas.hildebrandt@uni-mainz.de Further information
Prof. Dr. Kurt Kremer Max Planck-Institut für Polymerforschung Ackermannweg 10 D-55128 Mainz Tel: +49 6131 379140 Fax: +49 6131 379340 Secr: +49 6131 379141 Mail: kremer@mpip-mainz.mpg.de Further information
Dr. Oleksandra Kukharenko Max Planck-Institut für Polymerforschung Ackermannweg 10 D-55128 Mainz Tel: +49 6131 379783 Fax: +49 6131 379340 Mail: kukharenko@mpip-mainz.mpg.de Further information
Project C4 (Completed): Coarse-graining frequency-dependent phenomena and memory in colloidal systems Electrostatic interactions can strongly influence the behavior of macromolecular systems. A particular challenge for their prediction is the accurate, albeit computationally tractable, handling of the influence of water dipoles on the potentials. To address this challenge, we develop an efficient and accurate numerical framework for nonlocal electrostatics of large molecular systems. An improved understanding of the influence of water structure on electrostatics has far-reaching applications: the results of the project can, in principle, be used wherever implicit water models are desired, but where a simple structureless continuum is insufficiently accurate. This project has ended in June 2018.
Project B2: Many-body effects and optimized mapping schemes for systematic coarse-graining The first goal of the B2 project is to provide the consortium with a platform for systematic coarse-graining via the open-source software package “Versatile Object-oriented Toolkit for Coarse-graining Applications” (VOTCA). Projects requiring swift parameterizations of coarse-grained models have already benefited from using this toolkit. The second goal is the development of coarse-grained potentials that capture more accurately many-body effects, by going beyond standard pair-wise interactions. To this end, we develop and test various coarse-graining strategies based on short-range three-body, local-density-dependent, and local-conformation-dependent potentials. Further, we devise optimized mapping schemes for coarse-grained representations using machine-learning techniques: In the previous funding period, we trained artificial neural networks for structural coarse-graining, and kernel-based methods to develop a general model for three-body potentials. Building upon our previous research, we will advance our coarse-graining strategies to better reproduce conformational details and dynamics, and also […]