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Students to Attend National Computational Chemistry Workshop


David Dacres ’18, Erin Lewis ’18, Pat Marris ’16 and Rich Wenner ’17 will travel to San Diego to take part in the first Undergraduate Workshop in Computational Chemistry. The workshop will take place during the 251st American Chemical Society (ACS) National Meeting March 13-17.

Thirty students from across the country were selected for participation in this special session of the conference, organized by the Computers in Chemistry Division of the ACS. Students will give short oral presentations of their work on March 13, and present a poster of their results in the COMP poster session on March 15. In addition to their presentations, students will have access to special seminars from world leaders in computational chemistry and attend a panel on careers in computational chemistry.

Senior mathematics major Pat Marris will present his work titled “Investigating ligand binding pathways to neuraminidase using MM/GBSA free energy analysis.” The work was co-authored by Leah Krause ’14.

Sophomores David Dacres and Erin Lewis, both chemistry majors, and junior Rich Wenner, a chemistry and computer science major, will present the results of their research in “Examining the Binding Pathways of Various Ligands to H274Y and Wild-Type Neuraminidase via Molecular Dynamics Simulations and MM/GBSA Analysis.”

The students are members of Associate Professor of Chemistry Adam Van Wynsberghe’s research group. 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 goal is to develop and utilize molecular simulation methods to investigate biological and biochemical systems from a physical and chemical perspective.

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