Life Sciences Faculties

The presentation will cover a spectrum of current applications of atomistic molecular modeling methods in biomolecular problems. Examples of applications of molecular docking, molecular dynamics, combined quantum mechanics/molecular mechanics and dynamics methods, enhanced sampling, and coarse-graining methods, recent machine learning protein structure prediction methods for studying protein structure and dynamics, protein-ligand and protein-protein interactions, and mechanisms of enzymatic reactions will be considered. The advantages and limitations of different computational methods will be discussed.