Blog #3 Combining Docking, Molecular Dynamics Simulation, and Free Energy Calculation to Improve the Accuracy of Virtual Screening of Drug Candidates Against HIV Integrase

Our group is honored to present a poster at the 38th Annual Meeting of the Society of Fellows on March 9, 2019.

The poster we presented includes an introduction section, graphs to show potential of mean force method (PMF) for computing binding free energy, steps for double decoupling method (DDM) for computing binging free energy, and a conclusion section. Our results suggest that quinoline binds 5′ end with a somewhat higher affinity.

It was an amazing experience to discuss our research with other faculty and student researchers.

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