Insights into Complex Molecular Processes from Quantitative Atomistic Simulations

Molecular dynamics simulations are a powerful means to provide
molecular-level insights into processes ranging from gas-phase
reaction dynamics to complex non-reactive and reactive rearrangements
in biological systems. The utility of such simulations depends
sensitively on the accuracy with which the intermolecular interactions
are represented. In this seminar I will discuss recent progress in
force field development including multipolar force fields, reproducing
kernel Hilbert space techniques and machine learning and their
application to spectroscopy and reactive processes in the condensed
phase. The focus is on directly linking experimental observations with
computations which provides molecular level understanding of
spectroscopic observables and time scales from state-of-the art
experiments. A typical example discussed will be the relationship
between structure and dynamics for infrared and X-ray absorption
spectroscopy of biomolecules or the thermodynamics of reversed phase
liquid chromatography.
















Markus Meuwly (University of Basel, Switzerland)