Hiqmet Kamberaj
International Balkan University, Republic of Macedonia
Title: Analyzing causality of molecular interactions: A case study of molecular dynamics simulation of protein-RNA system
Biography
Biography: Hiqmet Kamberaj
Abstract
In this study, we investigate the interactions and analyze associative behaviour at the interface between protein and RNA. In this study, we have combined molecular dynamics simulation and information theoretic measures, such as transfer entropy to investigate the driving forces at the interface of complex biomolecular systems. The modular architecture of binding site may greatly simplify the design of new molecular systems interactions and provides a feasible view of how these interactions evolve. Combining complex information theoretic measures and free-energy calculations, we show that identification of the dominant contributions to the free energy of complex interactions can guide experiments aimed at the design of protein interaction inhibitors and provide a stepping-stone to important applications such as interface redesign.