Efficient calculation of slow and stationary scales in molecular dynamics (A04)

• Subject Area: Mathematics ; Biophysics
• Term: since 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 235221301

Molecular dynamics (MD) simulations offer a unique way to probe structure, equilibrium and dynamical properties of molecular systems simultaneously which is not possible in most experimental techniques. However, one of the fundamental problems of MD is the rare event sampling problem which is caused by rare transitions between long-lived (metastable) states. In this project we are developing new machine learning methods to learn coarse-grained MD models which mimic the thermodynamic properties of all-atom models.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1114: Scaling Cascades in Complex Systems
• Applicant Institution: Freie Universität Berlin
• Project Heads: Professorin Cecilia Clementi, Ph.D., since 7/2022; Professor Dr. Frank Noé, until 9/2022; Professor Dr. Christof Schütte, since 10/2022; Dr. Thomas Weikl, until 6/2022