# CECAM-DE-MMS Mathematics in Molecular Simulation

## Overview

The Berlin CECAM node (CECAM-DE-MMS "Mathematics in Molecular Simulation") is located at the Freie Universität Berlin and the Zuse Center in Berlin (ZIB). The main research activities of the node are in the direction of the application of mathematics to the molecular sciences, including biophysics and biochemistry. Our node activities involve special programmes for the support and education in applied mathematics and scientific computing.

## The growing role of Mathematics in Molecular Simulation

Mathematics, in its form of numerical analysis or mathematical physics, plays nowadays a crucial role in the development of molecular simulation algorithms, above all those of multiscale character. This aspect is not yet fully recognized by the molecular simulation community, but it will be mandatory for the challenges of the future. The necessity of bridging simulation methods at various scales, leads to coupling strategies which must have a solid formal and numerical basis so that the basic physical principles are not violated and the validity of the simulation results can be assured. It is not rare (and actually happens too often) to find molecular simulation studies where right answers are obtained because of mutual cancellation of wrong reasons, rather than because of the correct and rigorous application of physical theories. Mathematics, in this sense, is not anymore a mere complementary presence, that, if can provide a theorem to make an algorithm rigorous is welcome, otherwise one can make it without. Instead, mathematics is a powerful systematic tool to avoid the blind use of simulation algorithms outside their range of numerical and physical validity. In the near future one of the main aim of the Mathematics in Molecular Simulation (MMS), CECAM node of Berlin , will be to substantially drag mathematics into the field of molecular simulation. We can expect that a massive presence of mathematical structure into the future development of algorithms will allow for a quantum jump in the algorithms' capability to address systems and phenomena that are at the moment prohibitive.

To this aim we have established a Visitors Program to encourage those interested to interact with us.

## affiliated groups and institutes:

Multiscale Molecular Simulations (Luigi Delle Site)

Computational Stochastics (Carsten Hartmann)

Biocomputing (Christof Schütte)

Computational Molecular Biology Group (Frank Noé)