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. These outreach events are regular occurrences in the lab.
We’re delighted to have first year MCP student David Wych rotating in the lab Winter quarter. David has a strong background in simulations, including with Lyna Luo at Western University of Health Sciences. He’s already managed to wrap up a short project looking at the electrostatic potential of buried waters in proteins.
The special issues of JCAMD in the Statistical Assessment of Modeling of Proteins and Ligands (SAMPL5) challenge we ran recently are now out, with part 1 focusing on SAMPL5 distribution coefficient predictions and part 2 focusing on SAMPL5 host-guest binding predictions. Part 1 is Open Access during the month of February (2017).
We’re excited to be funded as part of a new study, “Macromolecular movements by simulation and diffuse scattering”, sponsored through the UC Multicampus-National Lab Collaborative Research and Training (UC-NL-CRT) program, along with James Fraser (UCSF), Michael Wall (Los Alamos), Jeff Perry (Riverside), Susan Taylor (UCSD), and Rommie Amaro (UCSD).
Positions in the lab:
We’re advertising a postdoc position developing and applying free energy methods, and we have positions for incoming graduate students. Interested prospective students should apply to their program of interest (Chemistry, MCP, or Pharmacological Sciences).