Speaker: Bente S. Barge
Title: Modeling reactions in cold-adapted enzymes using the Empirical Valence Bond (EVB) approach
Abstract: The Arctic is home to a variety of microorganisms that thrives under extreme low temperatures. Understanding the cold-adaptation of their enzymes is important from a biotechnological point of view due to their potential as biocatalysts. My work aims to predict accurate thermodynamic activation parameters of the chemical reactions in these enzymes, which is challenging due to the size of these complex biomolecules. In this seminar I will give an introduction to the Empirical Valence Bond (EVB) approach, a semi-empirical QM/MM method and how it can be used to investigate cold-adaptation in enzymes.