Rhodes Represented at Computational Chemistry Conference

Six Rhodes students recently presented their summer research at the 14th MERCURY conference at Bucknell University. Mallory Morris ’16 (neuroscience), Carolyn Dishuck ’17 (biology), and Danielle Wilson ’17 (biology) work with Prof. Mauricio Cafiero, and Kayla Wilson ’17 (chemistry) and Skyler Cochrane ’18 (chemistry) work with Prof. Larryn Peterson. Katie Hatstat ’16 (chemistry and neuroscience) works in the labs of both Prof. Peterson and Prof. Cafiero.

The students’ collaborative work focuses on the design, synthesis, and testing of small molecules as ligands or inhibitors of three difference enzymes. Two other students, Calli Pinckney ’17 (biology) and Abby Ritter ’18, also attended the conference. In addition, Prof. Cafiero served as a session chair for the conference.

This national conference for undergraduate computational chemistry students is organized by the MERCURY consortium, a group of computational chemists at Liberal Arts colleges who collaborate on National Science Foundation grants for High Performance Computing resources. The consortium has had continuous NSF funding for the past 13 years, and Prof. Cafiero has been a co-PI on the past two grants, for $220,000 and $200,000, respectively. The last grant was used to purchase of MARCY, a 350–core computer shared by students of all the members of the Consortium.

The students′ presentation titles are below:

  • Skyler Cochrane: “Synthesis of 6-Ethenyldopamine for Analysis in SULT1A3”
  • Carolyn Dishuck: “DFT Design of Inhibitors of the LPXC Enzyme”
  • Katie Hatstat: “Design and Synthesis of Novel Inhibitors for the Catechol-O-methyltransferase Enzyme”
  • Mallory Morris: “DFT Analysis of Water Clusters, Dopaminergic Derivatives, and Their Desolvation Energies”
  • Danielle Wilson: “Thermodynamic and Kinetic Interactions of Ligands in the SULT1A1 Active Site”
  • Kayla Wilson: “Inhibiting Lipid A Biosynthesis in Gram-negative Bacteria Through the Design and Synthesis of Natural Substrate Analogues of LpxC”