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Molecular Simulations: Coming of Age

Friday, October 19 at 11:00am to 12:00pm

MMC and BBC, AHC3-205 (MMC) videoconference to MSB 362 (BBC)

Molecular Dynamics (MD) is a technique to generate trajectories of molecular motion that can provide unprecedented details and complex relationships among biomolecular structure and function. The exponential increase in the computational power as well as vast improvements in the force field, molecular simulations give rise to accurate predictions of biomolecular structure and dynamics. This development marked a significant turning point in the field of biomolecular modeling and simulation.

Today, MD has found numerous applications, ranging from structure refinement of low-resolution crystal data to designing new enzymes or drugs. With the increasing success and interest in the field, this technique is poised to make great contributions towards computer aided drug discovery efforts in treating a myriad of diseases. Projects that are currently investigated in Dr. Chapagain’s Theoretical Biophysics lab, including fluorescent proteins, transformer proteins, protein aggregation, membrane-protein interactions, and virtual drug screening, will be discussed following introduction of the molecular dynamics techniques.