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NEW! Docking&Introductory Molecular Dynamics! REGISTER!
Docking is a computational chemistry tool used frequently to predict the binding mode of a small molecule within a binding site or to screen a virtual library against a certain target. It is usually supplemented with molecular dynamics simulations which utilizes the formalism of statistical mechanics to calculate ensemble properties of the system of interest. With these two methodologies in hand, a computer can be used to save a lot of time, effort and money and sometimes even predict molecular properties that are impossible to measure in the lab.
In this module of the course we will touch base on the theoretical basis of both algorithms and apply them in hands-on exercises supervised by experts in the field. The exercises will focus on the strength and weakness of each protocol and the participants will assess the utility and accuracy of each method.
Dr. Ahmed Taha Ayoub
Dr. Ahmed graduated from the Faculty of Pharmacy at the German University in Cairo and pursued his PhD at the University of Alberta in the field of theoretical and computational chemistry and computer-aided drug design. With his 9 year experience in teaching and research related to computational chemistry, he is currently an assistant professor at the medicinal chemistry department at Heliopolis University.
Dr. Mohamed Alaraby Salem
Dr. Mohamed is a highest-honour graduate from the faculty of pharmacy and biotechnology, GUC. In 2016, he completed his PhD at the University of Alberta in the field of computational chemistry. Since then, he has been working as a lecturer of medicinal chemistry and drug design at the MSA University. He contributes to several workshops and events to teach the concepts of computer-aided drug design.