Computational Enzymology: Methods and Applications

Föreläsare/Lecturer

Jitrayut Jitonnom received his PhD degree from Chiang Mai University in 2011. Currently he is an associate professor in theoretical chemistry at University of Phayao. His research interests focus on computational chemistry, enzyme catalysis and the applications in quantum mechanics/molecular mechanics (QM/MM) method and density functional theory (DFT).

Titel/Title

"Computational Enzymology: Methods and Applications"

Sammanfattning/Abstract

Computational enzymology is the application of computational chemistry methods to the study enzymes. One of its major goals is to elucidate enzyme's catalytic mechanisms, the role of active site residues, as well as the surrounding protein/solvent environment. Nowadays, there are a range of computational methods available to the researcher including molecular dynamics (MD), quantum mechanical (QM)-chemical cluster, quantum mechanical/molecular mechanic (QM/MM). Since each method has its strengths and limitations, it is common to complementarily apply several of these methods. As a result, the new users must be trained to adapt at multiple methodologies.

In this talk we will discuss what are computational enzymology, as well as practicalities of such aspects as chemical model construction, commonly applied computational methods and their application as well as challenges. These will be illustrated using examples from the literature and research from our group.

Datum och tid/Time and date

26 april 2022 kl. 14.30-15.30

Plats/Location

Via Zoom eller rum 4030, hus Vita, Kalmar

Seminariet hålls på engelska

Aktiviteten är en del av Kunskapsmiljö Linné Avancerade material