Venue: FIAS lecture hall

Peter Bolhuis will talk tabout "Bridging length and time scales in biomolecular systems".

The ability to understand and control biological systems at the molecular level is a critical goal in biology. However, predicting the behavior of biomolecules in complex environments such as living cells is a significant challenge. Moreover, biomolecular systems undergo rare yet essential conformational changes, such as protein folding and unfolding or DNA hybridization. While molecular dynamics simulation combined with statistical mechanics can offer insight into these processes, the large size of the systems and the long times involved make it challenging to fulfil this promise. Multiscale modeling is a potential solution, allowing for the development of hierarchical levels of description for different length and time scales in a biophysical system. I present two approaches that enable to bridge these length and time scales. The first approach, Transition Path Sampling (TPS), focuses on rare events such as protein unfolding and utilizes importance sampling to harvest an ensemble of trajectories between stable states. The second approach, MD-GFRD, simulates proteins using Molecular Dynamics at the microscopic level and Green’s Function Reaction Dynamics at the mesoscopic level.   In this presentation, I introduce the need of such methods and discuss case studies on protein dissociation and DNA base pair rolling, and show how the combination of these approaches can lead to a better understanding of biomolecular processes and biochemical signaling networks.

We will run a Zoom session:

Zoom-Meeting beitreten https://us06web.zoom.us/j/89296984212?pwd=MDFleU93Q3dhdWoybVhUL29UU0Vsdz09 

Meeting-ID: 892 9698 4212 Kenncode: 022917

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