Cecilia Clementi: Multiscale modeling for classical and quantum systemshttps://dipc.ehu.eus/en/scientific-activities/colloquia/cecilia-clementihttps://dipc.ehu.eus/en/scientific-activities/colloquia/cecilia-clementi/@@download/image/cecilia_clementi.jpg
Cecilia Clementi: Multiscale modeling for classical and quantum systems
Colloquia
Speaker
Cecilia Clementi
Freie Universität Berlin, Department of Physics, Berlin, Germany
The last years have seen an immense increase in high-throughput and
high-resolution technologies for experimental observation as well as
high-performance techniques to simulate molecular systems at a
microscopic level, resulting in vast and ever-increasing amounts of
high-dimensional data. However, experiments provide only a partial view
of macromolecular processes and are limited in temporal and spatial
resolution. On the other hand, atomistic simulations are still not able
to sample the conformation space of large complexes, thus leaving
significant gaps in our ability to study molecular processes at a
biologically relevant scale. We present our efforts to bridge these
gaps, by combining statistical physics with state-of-the-art machine
learning methods to design optimal coarse models for complex
macromolecular systems. We derive simplified molecular models to
reproduce the essential information contained both in microscopic
simulation and experimental measurements.
iCal
