Free energy methods for pharmaceutical drug discovery
We’ve had a busy year, with lots of significant accomplishments and new directions, as well as several new Ph.D.’s!
Graduations:
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…]
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: