SEMINARIUM Z FIZYKI BIOLOGICZNEJ I BIOINFORMATYKI
      Instytutu Biochemii i Biofizyki PAN, Instytutu Fizyki PAN,
			 i Zakładu Biofizyki UW

                Wednesday, 17.12.2025, 15:15 (3.15 p.m. CET)                                

    https://zoom.us/j/91976153012?pwd=azNiMWE4UnhPN3lRQlY2UHZHOXVkQT09

                
         "From the Schrödinger equation to crystal structure
                    and biomolecular predictions"

                        
                          Prof. Krzysztof Szalewicz
                           University of Delaware
                      Department of Physics & Astronomy
                                Newark, USA

ABSTRACT:

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.

                                       Bogdan Lesyng (UW)
                                       Anna Niedźwiecka (IF PAN)
                                       Piotr Zielenkiewicz (IBB)