From left: Associate Professor Adam Van Wynsberghe, David Dacres '18, Kalvin Nash '18, Erin Lewis '18, AB Abera '19 and Rich Pastor '73. The students presented their computational chemistry research at the 15th Annual Molecular Educational Research Consortium in Undergraduate computational chemistRY conference at Bucknell University.

AB Abera ’19, David Dacres ’18, Erin Lewis ’18 and Kalvin Nash ’18 presented their computational chemistry research at the 15th Annual Molecular Educational Research Consortium in Undergraduate computational chemistRY (MERCURY) conference held at Bucknell University July 21- 23.

The MERCURY consortium was co-founded at Hamilton College in 2001 and exists to support faculty and students conducting computational chemistry research at primarily undergraduate institutions.

Each student gave a short talk and presented a poster detailing their work in Associate Professor of Chemistry Adam Van Wynsberghe’s biophysical chemistry research group. For Dacres and Lewis, this was their second summer in the group and their second MERCURY presentations. Abera and Nash worked in the group and attended MERCURY for the first time.

Abera’s work was titled “Investigating the Binding pathway of Peramivir to Neuraminidase Through Molecular Dynamics Simulation and MM/GBSA Analysis” and included Bryon Banman ’16 as a co-author.

Dacres presented “Simulating the Binding Pathways of Sialic Acid and Oseltamivir to H274Y Neuraminidase with Molecular Dynamics Simulations.” He co-authored the work with Rich Wenner ’17 and Jordan Graziadei ’15.

Lewis gave her presentation on the “Analysis of the Binding Pathways of Neuraminidase through MM/GBSA Post-Processing of Equilibrium Molecular Dynamics Trajectories.” Pat Marris ’16 and Leah Krause ’14 were co-authors.

Nash’s work was titled “Exploring the binding pathways of zanamivir to wild-type neuraminidase using molecular dynamics and MM/GBSA” with Rich Wenner ’17 as a co-author.

In addition to the student presentations, the conference highlighted the work of six keynote speakers, all well-established leaders in the various subfields of computational chemistry. Among the speakers was Rich Pastor ’73, a senior investigator in the Laboratory of Computational Biology at the National Institutes of Health (NIH).

In general, the Van Wynsberghe research group uses computational and theoretical techniques to study protein-ligand binding and the functional implications of protein dynamics. The group’s goals are to use chemical and physical principles to understand interesting problems in biochemistry and biophysics. 

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