Free energy methods for pharmaceutical drug discovery
David L. Mobley , Caitlin C. Bannan , Andrea Rizzi, Christopher I. Bayly, John D. Chodera , Victoria T. Lim, Nathan M. Lim, Kyle A. Beauchamp, David R. Slochower, Michael R. Shirts, Michael K. Gilson, and Peter K. Eastman
Traditional approaches to specifying a molecular mechanics force field encode all the information needed to assign force field parameters to a given molecule into a discrete set of atom types. [More…]
The Open Force Field Initiative is seeking a talented postdoctoral fellow to work on the development of next-generation molecular mechanics force fields, initially focusing on the development of open source tools for generating QM-derived torsion parameters for small organic molecules. The position is supported by the Open Force Field Consortium, which is administered by the NSF-funded Molecular Sciences Software Institute (MolSSI) and funded by an alliance of pharmaceutical and biotech companies aiming to advance the state of force fields for biomolecular simulation and design through an open collaborative effort. [More…]
There’s lots of great news since my last update in April.
Lab news and events:
We’re very excited about the Open Force Field Initiative, a new effort to help build better force fields and improve the infrastructure for developing them. And we’re especially excited that a pharmaceutical industry consortium has come together to help fund and guide this work. Check out our announcement for more details!
If you’d like to know more about our longer-term plans, check out graduate student Caitlin Bannan’s upcoming BioExcel Webinar Oct. [More…]
