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…]
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…]
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 from the Lebanese University in 2011. In 2013, she completed a Masters degree in “Structures-Interactions of Macromolecules and Functional Genomics” from the Saint-Joseph University of Beirut. She received her double PhD in Computational Chemistry (2014-2017) 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…]