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! We seem to have a trend of people obtaining graduate fellowships immediately after joining the lab.
Congratulations also go to Caitlin C. Bannan, who received a NSF MolSSI Phase 1 Fellowship to support part of her research with the Open Forcefield initiative in the group. Also, Victoria Lim recently received 2nd place for Oral Presentations by a PhD Student in the Graduate Women in Science conference at UCI, and the OpenEye Penny J. Gilmer Grant from OpenEye Scientific Software. Graduate student Kalli Burley was first selected as a Vertex Fellow at UCI, then went on to receive an NIH training grant.
We’ve continued our participation in the Laboratory Experiments and Activities in the Physical Sciences (LEAPS) program at UCI, sponsored in part by our NSF CAREER award, and have had several groups of middle-school students come by to learn about molecular interactions recently. These outreach events are regular occurrences in the lab.
We also have a variety of recent publications and preprints highlighted on our publications page. Among particularly notable ones are:
- A preprint of our first paper on the Open Force Field initiative, and our new approach to small molecule force fields
- Our first paper on our BLUES approach for enhanced sampling of ligand binding modes
- A short writeup describing our new journal (and publishing approach!), the Living Journal of Computational Molecular Science
We recently co-organized and helped run the SAMPL6 blind challenge for computational chemistry, which included components on pKa prediction and on host-guest binding. A special issue on the challenge is in preparation for June.
Former postdoc Gaetano Calabró recently moved to a software scientist position at OpenEye Scientific Software, and former graduate student Shuai Liu moved to Silicon Therapeutics after a postdoctoral position in Michael Gilson’s group at UCSD.
Positions in the Open Force Field initiative:
We’re expecting the Open Force Field initiative to kick into higher gear this summer with support from a pharmaceutical industry consortium. There may be a graduate student or postdoctoral position available in the group based on this support; additionally, the initiative is looking to hire a software scientist.