On 18th April 2021, Dr. Khaled Barakat, Assistant Professor, Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Canada, engaged with the master in drug discovery and development students in a lecture on “Introduction to Molecular Dynamics Simulation” as part of the ongoing Drug Design course. During the session, Dr. Barakat introduced the concept of Molecular Dynamic simulation in drug design, emphasizing the Key elements of MD simulation. At the End of the lecture, Dr. Barakat discussed some applications of MD simulation in Designing new HCV treatments and predicting cardiotoxicity of ion channels.
Sharrol Jasmine, Year one MDD master student, reflected on the session, “my research project involves Computer-Aided Design of Novel Series of compounds as potential EGFR Tyrosine kinase Inhibitors. As a major part of my research, I’m using virtual computational techniques to prioritize and filter designed compounds, including Force Field Energy calculation of designed compounds, conformational analysis, and molecular docking study of designed compounds to predicted their binding inside the active site. The detailed information on molecular dynamics provided by Dr. Barakat in this session gave me a better understanding of why and how several parameters are used and calculated in simulations and their applications which served as solid basics for me.”
Hesham El Ashmoney, another year one MDD student, said, “it was a great opportunity for us as MDD students at GMU to have an advanced master’s class in Molecular Dynamics simulation (MD) since MD simulation acts as an important supporting tool to experimental methods in the process of drug discovery. This will also contribute to my research in developing drug delivery strategies and giving a better understanding of the systems involved in it.”