Physical and Theoretical Chemistry

Molecular Dynamics and Simulation

Additional sessions will address polarizable and machine-learned force fields, ab initio molecular dynamics, path-integral treatments of nuclear quantum effects, and the accurate description of hydrogen bonding in aqueous and ionic environments. Presentations may cover free-energy perturbation, metadynamics, umbrella sampling, replica exchange, and Markov state models for accessing rare conformational events. Discussion will extend to interfacial water, ion pairing, nucleation pathways, and transport properties in crowded or confined media, as well as to multiscale schemes that couple atomistic detail with continuum descriptions. The transferability of interaction parameters across temperatures, compositions, and phases will be examined, together with validation against scattering, diffusion, and spectroscopic measurements. Long-timescale atomistic simulations of membranes, protein complexes, polymer melts, and battery electrolytes will be welcome, as will studies of self-assembly kinetics, aggregation, and structure formation over experimentally relevant timescales.