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SEMINAR:Molecular Modelling of Biochemical Phenomena

Speaker: Antoine Marion, Middle East Technical University

Title: Molecular Modelling of Biochemical Phenomena

Date/Time: 12 January 2022 / 13:40 - 14:30 pm

Zoom: Meeting ID

Passcode: gradsem

Abstract:Molecular modelling has become a wide area of science that gathers various theoretical methods to study physical and chemical phenomena. In the field of biochemistry, approaches based on empirical, classical, and/or quantum mechanical models have become more and more popular over the past decades, and have now demonstrated their great value when used either independently or in parallel with experiments. Each approach bears its own degree of complexity and range of applicability. The choice of the method often relies on a critical balance between accuracy and computational resources, and determines the physical/chemical questions that can be addressed. Combining the strengths of different theoretical methods and designing specific models allows to reach a comprehensive understanding of events that involve many complex phenomena and to predict the properties of novel biochemical systems: e.g., drug design, protein/substrate interactions, large macromolecular motions, allosteric effects, enzymatic reactivity, biomimetics.

Bio: Dr Antoine Marion received his PhD from the Université de Lorraine, Nancy, France, in 2015. His thesis work focused on developing a new theoretical chemistry approach that simulates the dynamics of large biomolecular systems with a quantum mechanical description of all the molecules at play. He then moved to the Technical University of Munich, Munich, Germany, to pursue his research on quantum mechanical (QM) methods adapted to biomolecular phenomena, and extended his expertise to molecular mechanics (MM), molecular docking, and hybrid QM/MM. Dr Marion joined the Department of Chemistry at the Middle East Technical University, Ankara, Turkey, in 2017 as an assistant professor. There, he built his laboratory to study chemical and biochemical phenomena at different scales by combining and developing the most relevant molecular modelling approaches; from elaborate electronic structures of small molecules to the complex dynamics of large macromolecules of biological interest. Dr Marion received the best PhD thesis award 2015, and the BAGEP award 2021 in chemistry. He was granted two TUBITAK 1001, in 2019 and 2022. He is the CTO and co-founder of Meddenovo İlaç Tasarım ve Danışmanlık A.Ş. supported by TUBITAK BIGG.