Seminarium z fizyki biologicznej i bioinformatyki
sala D, IFPAN, al. Lotników 32/46
2025-12-17 (15:15) 
Prof. Krzysztof Szalewicz (University of Delaware, Department of Physics & Astronomy, Newark, USA)
"From the Schrödinger equation to crystal structure and biomolecular predictions"
Link do spotkania: https://zoom.us/j/91976153012?pwd=azNiMWE4UnhPN3lRQlY2UHZHOXVkQT09
In 1928, Dirac correctly foresaw that the main future goal of physicsis finding approximate methods for solving Schrödinger's equation.The current status of first-principles quantum mechanical methodsapplied to the modelling of interactions between molecules will bepresented, with particular emphasis on symmetry-adapted perturbationtheory. However, to model condensed matter, including biosystems,one has to fit ab initio data by simple functions of interatomicseparations called force fields. A machine-learning program calledautoPES performs such fits purely automatically, opening new avenuesfor investigating condensed phases. Applications for predictingcrystal structures will be presented.