Molecular dynamics and related computational methods enable the description of bio­logical systems with all-atom detail. However, these approaches are limited regarding simulation times and system sizes. A systematic way to bridge the micro-macro scale range between molecular dynamics and experiments is to apply coarse-graining (CG) techniques. The basic idea of (CG) is to replace the high-dimensional all-atom description of the system by a reduced representation that preserves a suf.cient accuracy of the properties of interest. Obviously, numerical evaluation of the coarse-grained system would require less resources so that an increase of orders of magnitude in the simu­lated time and length scales can be achieved in this way. Many different CG approaches have been introduced over the years. Most of them are validated by means of numerical experiments only, while reliable theoretical insight into their approximation properties is missing. The ambitious goal of this project is to put CG approximations on a solid mathematical footing.

Talks:

05/26/2016: R. Kornhuber, Multilevel Methods for Elliptic Multiscale Problems, CRC 1114 Colloquium, Berlin