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Center for Nonlinear Studies |
I will discuss our interests and work in using molecular simulations and free energy calculations to understand and predict biomolecular interactions and motions. A particular interest in the group is using free energy calculations based on molecular simulations to help guide pharmaceutical discovery and design, so I will discuss recent innovations and work in that area, including how to make these simulations practical for routine use in drug discovery. I will also highlight recent work on utilizing experimental diffuse scattering data to understand and improve molecular simulations, and related work understanding and predicting ordered waters in biomolecular structures. Our work also relies heavily on accurate energy models underlying the simulations, so I also briefly discuss ongoing efforts to improve these energy models. A particular focus of the talk will be on lessons learned, and on new directions/prospects for the future.
Host: Michael Wall