Frontiers in Atomistic Simulations - From Physics to Chemistry and Biology - Day 4

Explore cutting-edge developments in atomistic simulation methods through this fourth day of an international conference featuring global experts advancing computational approaches across physics, chemistry, and biology. Discover how classical and first principles molecular dynamics tackle complex problems from interface chemistry to enzyme catalysis in proteins and drug discovery applications. Learn about the latest methods development in enhanced sampling and rare event techniques, and examine their applications to challenging problems spanning multiple scientific disciplines. Investigate the development and implementation of machine learning potentials that are revolutionizing computational simulations. Delve into machine learning techniques designed for automatic and agnostic discovery of reaction coordinates and order parameters, enabling more efficient exploration of complex molecular systems. Gain insights into interdisciplinary approaches that bridge physics, chemistry, biology, and engineering through collaborative research presentations and discussions from leading researchers in the field of atomistic simulations.