Patrick Marris ’16, Mia Kang ’17 and Richard Wenner ’17 presented the results of their summer research projects during the 13th annual Molecular Educational Research Consortium in Undergraduate computational chemistRY (MERCURY) conference. The conference was held July 24-26 at Bucknell University.

The students were members of Assistant Professor of Chemistry Adam Van Wynsberghe’s ongoing research group studying the ligand binding kinetics of neuraminidase, the main antiviral target of influenza. They presented the results of their nine-week summer research experience in a short oral presentation and in poster format.

Marris’ presentation, titled “Investigating oseltamivir binding pathways to H274Y neuraminidase using molecular dynamics simulations and MM/GBSA analysis,” included Wenner, Leah Krause ’14 and Alvin Wu ’13 as co-authors.

Kang’s presentation was titled “Investigation of Different Binding Kinetics Among the Neuraminidase Inhibitors.” Her co-authors were Dan Mermelstein ’14 and Rob Clayton ’15.

Wenner presented “Observing the Diffusion of Oseltamivir into the Active and Secondary Sites of Neuraminidase Wild Type and the H274Y Variant.” Marris and Jeremy Adelman ’14 were co-authors.

Funded by the National Science Foundation, MERCURY is a consortium of 17 chemistry professors at 16 primarily undergraduate institutions across the country that share computational resources. In addition, the group hosts an annual conference focusing on theoretical and computational chemistry research conducted by undergraduates.

The Van Wynsberghe lab studies protein flexibility and dynamics along with ligand binding kinetics using a variety of computational and theoretical techniques. The lab’s goals are to develop and utilize molecular simulation methods to investigate biological and biochemical systems from a physical and chemical perspective.

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