College of Liberal Arts & Sciences

The orthogonal space sampling towards the enabling of practically robust and effecient computational tools

Tuesday, October 25, 2011

October 25, Tue 2011
1:00 pm, MRB 200 Conference Room

Dr. Wei Yang

Department of Chemistry and Biochemistry, Florida State University

The orthogonal space sampling towards the enabling of practically robust and effecient computational tools

The timescale issue has been the bottleneck problem in biomolecular simulations. Biomolecules move slowly mostly due to the existence of energy barriers. Generalized ensemble methods provide a framework, in which lower barrier potentials are employed to rigoursly recover the target free energy information. In this talk, advanced generalized ensemble designs, the orthogonal space sampling, were presented in the contexts of free energy simulations and enzymatic reaction predictions. As demonstrated, via the orthogonal space sampling strategy, long timescale events can be quickly simulated through commonly tractable computing resources.



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