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August 31, 2012
Dr. Abrams Awarded NSF Grant

Professor Abrams

Chemical and Biological Engineering Professor Cameron Abrams was awarded a grant from the National Science Foundation for a project entitled, "On-The-Fly Free Energy Parameterization in Molecular Simulations" (DMR-1207389). This award supports computational and theoretical research and education with an aim to develop a new method for extracting free energies from molecular dynamics simulations. The method is based on temperature-acceleration, wherein free energy gradients in some desired set of collective variables are sampled in a running molecular dynamics simulation while simultaneously driving those collective variables over free energy barriers that would otherwise render traditional molecular dynamics ineffective. These gradients are used as inputs into an optimization procedure that minimizes the error associated with gradients of an analytical free energy. This project is a collaboration with Professor Eric Vanden-Eijnden at the Courant Institute of Mathematical Sciences at NYU. The total budget for the 3-year project is approximately $600,000.



 
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