This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).
Thomas Keyes of Boston University is supported by a SGER award from the Theoretical and Computational Chemistry program to provide the most widely used biosimulation application, CHARMM, with the capability to use replica exchange statistical temperature molecular dynamics, RESTMD. The STMD algorithm, and its extension to replica exchange, were developed under an NSF-ITR grant, and have substantially outperformed competing enhanced sampling algorithms in all tests, on relatively simple systems. Keyes and his research group are exploring the possibility that the same advantages hold for realistic simulations of the most challenging problems in biophysical chemistry, where accurate sampling of the thermally important states is crucial, and difficult.
The RESTMD+CHARMM program has a potentially large impact on biophysical simulation, making possible accurate sampling of large, complex systems that are currently intractable, including health related viruses, and protein misfolding and aggregation. It will be freely available to all CHARMM users.
