Free energy methods for pharmaceutical drug discovery
Caitlin C. Bannan, David L. Mobley, A. Geoffrey Skillman
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…] “Joint Open Force Field Initiative / XtalPi Distinguished Postdoctoral Fellowship”
I’m behind on updates,but there’s a lot of great news recently! Here are some highlights.
Lab news and events:
First year graduate students Danielle Bergazin, Jessica Maat and Noora Siddiqui recently joined the lab. This is in addition to a rotation by Daniel Seith.
We also have great news on the funding front — huge congratulations to Noora, who was just awarded a prestigious DOE CSGF to support her graduate studies! [More…] “Recent lab highlights”
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Here, we focus on testing and improving force fields for molecular modeling, which see widespread use in diverse areas of computational chemistry and biomolecular simulation. [More…] “Open Force Field Consortium: Escaping atom types using direct chemical perception with SMIRNOFF v0.1”
Check out these slides on Caitlin Bannan’s SAMPL6 blind challenge entry on pKa prediction! She spent her summer doing an internship at OpenEye building a machine learning model for pKa prediction, and entered it in the recent SAMPL6 blind prediction challenge. She just spoke today at the OpenEye CUP meeting in Santa Fe on the results, and these are her slides. [More…] “Machine learning and pKa prediction in SAMPL6”