Laboratory for Computational Biochemistry and Drug Design
Our research can be divided into two main directions: (a) molecular pharmacology of central nervous system focused on metabolism of monoamines, and (b) drug design of anticancer and antibacterial agents. Both topics utilize a wide array of molecular simulation protocols, including multiscale modeling tools as well as state-of the art drug design tools.
Co-workers
Head of Laboratory
Reprezentative Publications
- PRAH, Alja, FRANČIŠKOVIĆ, Eric, MAVRI, Janez, STARE, Jernej. Electrostatics as the driving force behind the catalytic function of the monoamine oxidase a enzyme confirmed by quantum computations.ACS catalysis. 2019, 9, 1231-1240.
- OGRIZEK Mitja, JANEŽIČ, Matej, VALJAVEC, Katja, PERDIH Andrej. Catalytic Mechanism of ATP Hydrolysis in the ATPase Domain of Human DNA Topoisomerase IIα. Journal of chemical information and modeling. 2021, 62, 3869-3909.
- PERDIH, Andrej, HRAST, Martina, BARRETEAU, Hélene, GOBEC, Stanislav, WOLBER, Gerhard, ŠOLMAJER, Tomaž. Inhibitor design strategy based on an enzyme structural flexibility: a case of bacterial MurD ligase. Journal of Chemical Information and Modeling, 2014, 54, 1451-1466.
- OANCA, Gabriel, STARE, Jernej, MAVRI, Janez. How fast monoamine oxidases decompose adrenaline? Kinetics of isoenzymes A and B evaluated by empirical valence bond simulation. Proteins, 2017, 85, 2170-2178.
- STARE, Jernej. Complete sampling of an enzyme reaction pathway : a lesson from gas phase simulations. RSC advances,2017, 7, 8740-8754.