Division/Committee: [PHYS] Division of Physical Chemistry

The computational study of the dynamics of chemical reactions and conformational transition has undergone a true revolution in the past 20-30 years. While quantum chemistry approaches that allow one to find potential energies along specific reaction coordinates have existed for far longer, the ability to follow the rare event of a chemical reaction has remained a significant challenge that is only now being met through the development and application of a variety of enhanced sampling methods. These methods not only allow the observation of long-timescale events; in many cases, they also allow for the computation of rigorous statistical mechanical data. This symposium will gather experts who will describe both methodological developments and applications to problems of real chemical interest. This symposium will feature speakers developing a range of cutting-edge computational approaches, including multi-tempering simulations, collective variable methods, replica exchange, accelerated MD, transition path and transition interface sampling, milestoning, and the use of machine learning methods for collective variable identification. The applications are expected to range from gas-phase chemical reactions to modeling of materials and complex biological systems.

Mark Tuckerman

New York University

Appearances