Interested in developing and applying new methods relating to binding free energy calculations, and in advancing predictive modeling relating to pharmaceutical drug discovery? I seek a postdoctoral candidate who will focus on methods for and applications of free energy calculations and structure-based design methods in early stage drug discovery projects. Additionally, the candidate will likely get involved with the SAMPL series of blind challenges, helping to drive progress in the field by facilitating comparisons of the latest methods on cutting-edge datasets in blind challenges we help design. [More…]
Escaping Atom Types in Force Fields Using Direct Chemical Perception
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…]
Postdoc position with OpenFF
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…]
Mobley lab highlights since Spring
There’s lots of great news since my last update in April.
Lab news and events:
- New graduate student Hannah Baumann recently joined the lab, coming to us from Germany after an internship at Merck Group doing free energy calculations. She’s probably done more such calculations than anyone in the lab!
- Rotation students Martin Amezcua, Oanh Tran, Chris Zhang and Ellie Frank are spending time in the lab this quarter
- Caitlin Bannan received an NSF MolSSI Phase II Fellowship for her work on direct chemical perception with the Open Force Field Initiative
- Nathan Lim was awarded an NSF MolSSI Phase I Fellowship for his work on our BLUES software package.
The Open Force Field Consortium launches; check out a webinar
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…]
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