On April 3, 2017, senior chemistry majors Justin Gerard and Kristine Vorwerk traveled to the national American Chemical Society meeting in San Francisco to present their research. They each presented a poster. Kristine presented on her progress using the software package Newton-X developed by the Barbatti group to calculate absorption spectra of indole, as well as calculate surface-hopping trajectories of excited-state indole. Justin presented his conclusions about appropriate functionals to use for TD-DFT absorption and fluorescence calculations, both in the gas phase and with a state-specific solvation method. Great work Kristine and Justin!
Justin Gerard proudly stands by his research poster at the Spring 2017 national ACS meeting in San Francisco.
Kristine Vorwerk gesticulates about science while presenting her poster at the Spring 2017 national ACS meeting in San Francisco.
The Spring 2017 semester has started, and as appropriate for the coming season, the group has sprouted in size — eight student members!
Kennerly Research Group, Spring 2017. From (left to right): Will Magee ’19, Justin Tam ’19, Ryan Dohrn ’20, Annabel Pruitt ’20, Ethan Celebuski ’19, Kristine Vorwerk ’17, Justin Gerard ’17 and James McKee ’18
Will, Annabel and James will be working on developing our molecular dynamics simulations and analyses of Trp-containing proteins. Justin T, Justin G, and Kristine will be working on various aspects of the quantum mechanics/dynamics of indole using Gaussian and NewtonX. Ethan will be developing an instructional exposition on analyzing hybridization using Gaussian. Ryan will be python scripting to support our never-ending needs for parsing and analysis.
A bit belated recognition here, but in December at the end of the fall semester, Justin Gerard ’17 and Kristine Vorwerk ’17 each presented a poster at Skidmore College’s joint Chemistry/Biology winter celebration. Justin presented on his continued efforts to analyze functionals and basis sets for their suitability for calculating indole’s vertical absorption and emission energies, which turns out to be quite tricky business. Kristine presented on her new focus on using a free research-grade software package called NewtonX to calculate indole’s absorption spectra with more structure than a traditional software like Gaussian typically produces. Good work this semester!
Alexandra Cassell presenting her poster at MERCURY 2016
Last week Alex, Justin and I traveled (along with the Navea group) to the MERCURY conference at Bucknell University,
a conference devoted to computational chemistry done by undergraduates. Its a a great opportunity to see the wide diversity of work that qualifies as ‘computational chemistry’, everything from really detailed studies of small molecules using high-level theory, to simulations of huge biomolecules with an aim towards discovering better drugs. Not to mention mechanistic organic chemistry, applied materials research, and lots more. Six speakers from research institutions and companies also come in to talk about their careers and research programs. Its a not-to-miss conference every year!
Justin Gerard presenting his poster at MERCURY 2016
Justin and Alex both presented results from their summer research on excited-state time-dependensity density functional theory calculations of indole and tryptophan (respectively). Both spoke for a quick 1-minute abstract talk in front of the entire audience of 100+ attendees and then presented their poster for an hour during the poster session, speaking with other students, faculty at undergraduate colleges, and the six invited speakers. Justin and Alex have posted trip reports. Here are the vital pictures — they both did a great job!
Today a bunch of summer research students presented the results of their 5 weeks of work (for the first-half of the summer term). Charles (math major, class of 2018) started off this summer working in our group; he has never taken a chemistry class and in just five weeks managed to learn how to run molecular dynamics simulations with AMBER (and updated and corrected some of our tutorials) and wrote some python and cpptraj scripts to aid in our analysis of melittin trajectories. Charles has now had enough of pretending to be a chemist and is going back home for the summer. The group will be building on your work next semester. Thanks Charles!
Charles Clayton and his poster — “Structural Changes of Tryptophan in a Melittin Molecular Dynamics Simulation”
Action shot — Charles handles the crowd around his poster!