Aarhus Universitets segl

Department of Chemistry Seminar Series: Computational Chemist Michael Carter, Benevolent AI (Vært: Nils Berglund)

Computational Approaches for Kinases, PPIs, and Molecular Chaperones – an Unexpected Journey in Drug Discovery

Oplysninger om arrangementet


Torsdag 23. marts 2023,  kl. 15:00 - 17:00


1514-213, Aud I, Institut for Kemi, Langelandsgade 140

15:00-15:15       Coffee & cake in the foyer
15:15-16:00       Scientific talk
16:15-17:00       Q&A session for PhD students and master students

Computational chemistry is a well-established cornerstone of drug discovery. From hit identification to pre-clinical development, computational methods play a critical role in understanding and exploiting biochemical data. This talk will explore computational methods applied to real world drug discovery projects for a variety of protein families, including Kinases, Protein-Protein Interactions (PPIs), and Molecular Chaperones. These projects required several computational methods to be explored, including prediction of binding modes for small molecules to proteins using molecular docking, elucidation of protein flexibility with Molecular Dynamics (MD), the prediction of drug metabolism via QSAR modelling, and thermodynamic analysis of protein binding site water networks employing Free Energy approaches.