Frank Pinski

Ph.D.: University of Minnesota 1977

The goal of my research is to develop a computational tool that can uncover the pathway and the transition states that exist when a molecule changes conformation or when it chemically changes. In many such circumstances, a process must overcome an energy barrier before proceeding to completion. If the size of the barrier is large compared to the available thermal energy, a process must rely on the occurrence of one or more rare events. For such circumstances, one would like to understand the reaction pathways so as to improve yields, or as in the case of protein folding, to understand the intermediate states. Many simple processes have been explored using theoretical tools such as molecular dynamics, where the movements of individual atoms are calculated. However, when the barrier is large, crossing the relevant barrier is indeed a very rare event. Although computer speeds have been doubling every 18 months (a consequence of Moore's law), the exponentially long waiting times necessary for barrier hopping pushes the required computational effort out of the feasibility range for all but the simplest models. To explore these barrier-limited processes, I am working with students and collaborators to develop a novel computational technique to sample the paths themselves in a thermodynamically significant manner.

Grant: #DMR-9531223-002 Investigators:Pinski, Frank 04-15-1996 -09-30-1999 National Science Foundation First Principles Calculations of Atomic Correlations in Metallic Alloy Role:PI $245,000.00 Closed Level:Federal

Grant: #P200A50053-97 Investigators:Pinski, Frank 09-01-1996 -08-31-1999 Department of Education Graduate Assistance in Areas of National Need Project - Fellowships in Physics Role:PI $146,777.00 Closed Level:Federal

Grant: #PHY 1005530 Investigators:Meadows, Brian; Pinski, Frank; Sokoloff, Michael 10-01-2010 -09-30-2013 National Science Foundation Enabling Physics Research at the Information Frontier Using GPU's Role:Collaborator $437,445.00 Active Level:Federal

Peer Reviewed Publications

Gamma-Limit for Transition Paths of Maximal Probability, F.J. Pinski, F. Theil and A.M. Stuart, J. Stat. Phys. 146, 955–974 (2012)

Hybrid Monte Carlo on Hilbert spaces, A. Beskos, F.J. Pinski, J.-M. Sanz-Serna and A.M.Stuart, Hybrid Monte-Carlo on Hilbert. Spaces, Stoch. Proc. Applic. 121, 2201–2230 (2011)

Transition paths in molecules at finite temperature, F.J. Pinski and A.M. Stuart, J. Chem. Phys. 132, 184104 (2010)