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…]
The Open Force Field Consortium (OpenFF, openforcefield.org) and XtalPi, Inc. (xtalpi.com) seeks a Distinguished Postdoctoral Fellow to perform cutting-edge research in a unique academic-industrial joint effort.
OpenFF is an academic collaboration (based at UC Irvine / UC Davis / UC San Diego / Univ. Colorado Boulder / Sloan Kettering Institute in New York) that seeks to develop next-generation molecular mechanics force fields and associated parameterization software and data infrastructure. [More…]
Léa EL Khoury graduated in Biology at the Lebanese University in 2011. In 2013, she completed a Master degree in “Structures-Interactions of Macromolecules and Functional Genomics” from the Saint-Joseph University of Beirut. She received her double PhD in Computational Chemistry (February 2014-February 2017) from Pierre and Marie Curie University-Sorbonne Universités and Saint Joseph University of Beirut. Her PhD research was mainly devoted to the modeling, by polarizable molecular mechanics / dynamics methods, complexes of inhibitors of therapeutic interest with the integrase and the protein 7 of the nucleocapsid (NCp7) of Human Immunodeficiency Virus-1. [More…]
Lab news and events:
Congratulations to graduate student Caitlin C. Bannan, who recently won the Penny J. Gilmer Grant for Women Graduate Students and Post-docs from OpenEye Scientific Software, AND the WCC Merck Research Award from the American Chemical Society!
We had about 20 middle school girls visit the lab on December 8 to learn about computational chemistry and intermolecular interactions as part of the Laboratory Experiments and Activities in the Physical Sciences (LEAPS) program at UCI, sponsored in part by our NSF CAREER award. [More…]