Interested in improving predictive modeling of biomolecular interactions? We seek a postdoc who will work on binding free energy methods and applications (likely including our BLUES method for enhanced sampling of ligand binding modes), as well as with the Open Force Field Initiative (OpenFF, openforcefield.org) on testing and improving biomolecular force fields, though this is not an OpenFF position. The candidate may also 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…]
Mobley lab highlights for 2019
We’ve had a busy year, with lots of significant accomplishments and new directions, as well as several new Ph.D.’s!
Graduations:
- Camila Zanette finished her Ph.D. and went on to work in bioinformatics in the Irvine area.
- Caitlin Bannan finished her Ph.D. and went on to a position at OpenEye Scientific Software
- Guilherme Duarte Ramos Matos received his Ph.D. and is joining the Rizzo Lab at Stony Brook University for a postdoc position.
Postdoc position available on free energy calculations
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…]
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