Molecular simulations and rare-event sampling


We use molecular simulations to characterize the pathways and kinetics of long-timescale biological processes. We have also been developing simulation strategies to aid the design of protein conformational switches. Finally, we are developers of the AMBER ff15ipq/ff15ipq-m force fields and WESTPA, a freely available, highly scalable software implementation of weighted ensemble path sampling strategies for the simulation of rare events such as protein folding and protein binding.








PhD 2002, University of California at San Francisco

Postdoctoral Training

Stanford University/IBM Almaden Research Center

Department of Chemistry
University of Pittsburgh
219 Parkman Avenue
Pittsburgh, PA 15260

Phone: (412) 624-6026
Fax: (412) 624-8301


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