Doktorandice Tea Kuvek i Nadine Grundschober iz Instituta za molekulsko modeliranje i simulacije, BOKU University, Beč, Austrija posjetile su LIB u sklopu austrijsko-hrvatskog bilateralnog projekta "Promjene u asimetriji lipidnih dvosloja uslijed adsorpcije hidrofobnih kationskih peptida". Tea Kuvek je održala predavanje na IRB-u naslova "Exploring Molecular Dynamics Simulations".

Sažetak predavanja:

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.