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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.


Head of Laboratory

Reprezentative Publications

  1. 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
  2. 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.
  3. 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.
  4. 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.
  5. STARE, Jernej. Complete sampling of an enzyme reaction pathway : a lesson from gas phase simulations. RSC advances,2017, 7,  8740-8754.
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