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.
- 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
- JANEŽIČ, Matej, VALJAVEC, Katja, BERGANT LOBODA, Kaja, HERLAH, Barbara, OGRIS, Iza, KOZOROG, Mirijam, PODOBNIK, Marjetka, GOLIČ GRDADOLNIK, Simona, WOLBER, Gerhard, PERDIH, Andrej. Dynophore-based approach in virtual screening : a case of human DNA topoisomerase IIα. International journal of molecular sciences. 2021, vol. 22, iss. 24, 13474.
- 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.