In this lecture, I will touch upon the development of methods and examples of the use of simulations in studying basic phenomena such as hydration of biomolecules, ligand binding, mechanisms related to biological function. We will also focus on the role of simulations in the interpretation of experimental data, especially in connection with neutron scattering, vibrational and NMR spectroscopy and cryo-electron microscopy. We will also talk about methodological solutions for overcoming size and time scales in MD simulations and about the importance of atomistic simulations in the age of AI.
https://indico.ijs.si/event/3052/