Caitlin C. Bannan joined the Mobley group in Winter 2015. She received her B.S. in Chemistry from the University of Washington (UW) in 2012. At UW she worked for Professor Munira Khalil on the synthesis of mixed-valence metal complexes for use in two-dimensional IR spectroscopy. Her early graduate work focused on alchemical free energy calculations to compute partition coefficients. This included analyzing results from the SAMPL5 challenge to predict cyclohexane/water distribution coefficients. Both of these projects drew her attention to deficiencies in the current molecular mechanics force fields. With this perspective, Bannan has joined the Open Forcefield Initiative to improve the parameterization of these essential models. This included helping introduce the new SMIRKS Native Open Force Field (SMIRNOFF) format to the world. She is very excited about this format, particularly its use of SMIRKS patterns — a cheminformatics language for describing molecular fragments — as direct chemical perception for assigning force field parameter. Bannan’s current work focuses on creating open source Python tool, chemper, which will automatically learn these SMIRKS patterns based on reference data. She is also an active member of the Calcium Chapter of Iota Sigma Pi (ISP), a professional society for women in Chemistry, serving as chapter president from June 2016 – May 2018 and is currently chairing a committee to modernize ISP’s website and membership database. Caitlin anticipates graduating in Spring 2019 and is actively seeking industry opportunities beginning around that time. Her CV is available here and she can be reached at email@example.com or 360-901-1858.
- Phase II Software Fellow Molecular Sciences Software Institute, June 2018
- Penny J. Gilmer Grant for Women Graduate Students and Post-docs OpenEye Scientific Software, Santa Fe, CUP XVII Event, March 2018
- Phase I Software Fellow Molecular Sciences Software Institute, January 2018
- WCC Merck Research Award American Chemical Society National Meeting, August 2017
- Penny J. Gilmer Grant for Women Graduate Students and Post-docs OpenEye Scientific Software, Santa Fe, CUP XVII Event, March 2017
- Poster Session Third Place Ewha-UCI Pharmaceutical Sciences Annual Symposium, January 2016
- Outstanding Contributions to the Chemistry Department Teaching Program by a First Year TA UC Irvine, 2014-2015 Academic Year