PhD students Tea Kuvek and Nadine Grundschober from the Institute of Molecular Modeling and Simulation, BOKU University, Vienna, Austria visited LEB as a part of the Austrian-Croatian bilateral project "Changes in the asymmetry of lipid bilayers due to the adsorption of hydrophobic cationic peptides". Tea Kuvek held a lecture titled "Exploring Molecular Dynamics Simulations".

Lecture abstract:

Molecular interactions are responsible for the properties and functions of systems ranging from simple molecules to complex living organisms and ecosystems. Despite technological advances, studying these interactions at the molecular level remains challenging due to their small size and complexity. Molecular dynamics (MD) simulations are a powerful method that helps in understanding these interactions by solving Newton's laws of motion and describing intermolecular forces through interatomic potentials. MD simulations allow the modeling and prediction of the behavior of molecular systems, providing important insights into their structure and energy dynamics. The basic principles of MD simulations, including their mechanisms and what they can reveal about molecular processes, will be covered. Additionally, practical applications of MD simulations in fields like drug design, materials science, and biophysics will be discussed.