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Biological physics and bioinformatics seminar

Seminarium z Fizyki Biologicznej i Bioinformatyki Online

From the Schrödinger equation to crystal structure and biomolecular predictions

17-12-2025 15:15 - 16:15
Venue
Zoom - Institute of Physics PAS, Warsaw
Email
This email address is being protected from spambots. You need JavaScript enabled to view it.
Speaker
Professor Krzysztof Szalewicz
Affiliation
Department of Physics & Astronomy, University of Delaware, Newark, USA

In 1928, Dirac correctly foresaw that the main future goal of physics is finding approximate methods for solving Schrödinger's equation. The current status of first-principles quantum mechanical methods applied to the modelling of interactions between molecules will be presented, with particular emphasis on symmetry-adapted perturbation theory. However, to model condensed matter, including biosystems, one has to fit ab initio data by simple functions of interatomic separations called force fields. A machine-learning program called autoPES performs such fits purely automatically, opening new avenues for investigating condensed phases. Applications for predicting crystal structures will be presented.

 
 

List of Dates (Page event details)

  • 17-12-2025 15:15 - 16:15
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