Project heads:
Prof. Dr. Frank Noé
/
Prof. Dr. Christof Schütte
Project members:
Dr. Mauricio del Razo Sarmina
Duration: 01.06.2017 - 31.12.2019
Status:
running
Located at:
Freie Universität Berlin
Description
While simulations of detailed molecular structure, e.g. using atomistic or coarse- grained MD simulation is able to describe the evolution of molecular systems at length/timescales of nanometers/milliseconds, we require a way to bridge from the molecular scale to large-scale/long-time evolutions of molecular superstructures such as actin networks on the scale of micrometers/hours. Such time- and lengthscales while still maintaining some structural, and importantly single-molecule resolution, can be covered by particle-based reaction-diffusion simulations. Molecular kinetic models of small parts of the overall machinery (single molecules and small complexes) can be parametrized with high-throughput MD simulations, enhanced sampling simu- lations, possibly by incorporating constraints from experimental data. In order to ex- plore the long-range and long-time behavior of mixtures and superstructures of many molecules, we set out ot develop a rigorous and computationally efficient coupling be- tween molecular kinetics models and particle-based reaction-diffusion dynamics (Fig. 1).
https://www.mi.fu-berlin.de/en/math/groups/mathlife/projects_neu/SE16/index.html
