The Centre of New Technologies, University of Warsaw invites to a seminar by
Dorota Niedziałek, PhD
Molecure S.A. Warsaw, Poland
The rocket science behind Chitotriosidase-1 enzymatic machinery and its inactivation by the first-in-class OATD-01 inhibitor.
Date: 12th January 2024, Friday
Time: 12:00 pm (Central European Time)
Host: Silvio Osella, PhD
The seminar will be in the CeNT aula hall (00.142) on the main floor.
Abstract: The understanding of the catalytic process of a targeted enzyme can be the key step for successful drug design process. Having an experimentally resolved structure is a must. Yet, it is merely a starting point of the way towards understanding the full picture of the enzyme’s mechanism of action. There are several levels of theory we can use for studying an enzymatic machinery. The classical models fail to properly describe catalytic reactions. We overcame that limitations by using a combination of polarizable force field models and quantum mechanical calculations. I would like to show you how these combined methodologies helped us to understand the multi-scale inactivation of Chitotriosidase-1 by the first-in-class OATD-01 inhibitor .
