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Computational Chemistry and its Applications in Chemistry and Biology

October 10 @ 4:30 pm - 6:30 pm

About the Event:

In this talk, Ara Abramyan, PhD, will introduce the field of computational chemistry and show a few examples of how he has used it throughout his research career.
Computational chemistry studies molecular structures and functions using computer models and simulations. The tools used in computational chemistry allow one to study phenomena and properties that are otherwise not observable through experimental techniques. Computational chemists use high-performance computing (supercomputers and computing clusters) to solve chemical problems and create simulations that are composed of massive amounts of data.
During the talk, he will show the use of computational chemistry based on a few examples from his PhD and postdoctoral work. Projects from his PhD work focus on using quantum mechanics, molecular mechanics, as well as free energy biasing calculations to predict the conformational dynamics of foldamer capsules and foldamer helix handedness inversion. Abramyan’s postdoctoral examples will show the use of extensive molecular dynamics simulations with the use of Markov state model analysis to predict the conformations of dopamine transporter stabilized by various ligands and how a substrate binds to a bacterial neurotransmitter transporter.

About the Speaker:

Ara Abramyan got his Bachelor’s degree in Pharmacy from Moscow Medical Academy (MMA). After graduation from MMA in 2007, he worked for the pharmaceutical company Pfizer in Moscow. He received an M.S. in drug discovery from University College London’s School of Pharmacy and then moved to the United States in 2010 to do his PhD degree in computational biochemistry at University of the Sciences in Philadelphia. Having received his PhD degree, Abramyan moved on for a postdoctoral training at the National Institutes of Health/National Institute on Drug Abuse (NIH/NIDA), where he currently works. At NIDA, he works on understanding mechanisms of both ligand interactions with and mutations of neurotransmitter transporters. Specifically, he examines how these ligands/mutations trigger conformational changes in these transporter proteins, which in turn result in various diseases, including psychostimulant abuse, depressions, and amyotrophic lateral sclerosis.

Language: English


October 10
4:30 pm - 6:30 pm
Event Categories:


College of Sciences & Engineering
+374 60 69-26-41


306E, Paramaz Avedisian Building, AUA
Baghramyan Ave., 40
Yerevan, Yerevan 0019 Armenia
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