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Author: Katarzyna Krukiewicz Published at: 06.10.2023 Last update: 06.10.2023
Machine learning CG potentials of protein thermodynamics
We cordially invite you to the seminar organised at the Institute of Biochemistry and Biophysics, Polish Academy of Sciences, Warsaw. It will be held on Wednesday, October 11th at 15:15 Warsaw time on Zoom platform.
Prof. Cecilia Clementi, Einstein Professor at Freie Universität Berlin, Department of Physics, Berlin, Germany and Rice University, Department of Physics, Houston, USA, will give a lecture entitled "Machine learning coarse-grained potentials of protein thermodynamics".
Molecular Dynamic simulations are becoming a standard tool to characterize protein dynamics. Despite the significant progress and impressive results obtained utilizing atomic-level force fields, simulations longer than milliseconds are still unfeasible for large protein systems. We present recent results on the developments of protein models at reduced resolution that can still well reproduce a protein configurational landscape but at a small fraction of the cost. We discuss the method development and the results, and we present a quantitative comparison of the thermodynamic and dynamic properties of different macromolecular systems at different resolutions.
