Study of enzymatic mechanisms
The increasing computing capacity of today;s computers together with our deeper understanding of enzyme structures allows us to conduct calculations on enzymatic mechanisms at the quantum chemical level. Such studies allow us to understand mechanims not investigatable by experimental techniques directly. The first system we modeled is chymotryopsin, an enzyme whose inhibitors are already studied in our lab by NMR spectroscopy.
Veronika Harmat , Klarissza Domokos , Dóra K. Menyhárd , Anna Palló , Zoltán Szeltner , Ilona Szamosi , Tamás Beke , Gábor Náray-Szabó , László Polgár
Structure and catalysis of acylamonoacyl peptidase: closed and open subunits of a dimer oligopeptidase
Journal of Biological Chemistry 286:1987-1998. PMID: 21084296 | DOI: 10.1074/jbc.M110.169862 (2011) Kivonat