530036 SE Modern aspects of molecular dynamics simulations (2024W)

The seminar titled "Modern Aspects of Molecular Dynamics Simulations" aims to explore the latest advancements in molecular dynamics (MD) simulations, an essential computational tool in biological chemistry. The seminar's objectives are to familiarize participants with cutting-edge methodologies in MD simulations, highlight recent developments in algorithms and hardware acceleration, and demonstrate how these innovations enable more accurate and efficient simulations of complex biomolecular systems. The content will cover topics such as enhanced sampling techniques, polarizable and proton transfer simulations, free energy calculations, multi-scale modeling, and the integration of machine learning into MD workflows.