Laboratorij za računsko biokemijo in načrtovanje učinkovin
Naše delo je usmerjeno v (a) molekularno farmakologijo centralnega živčnega sistema s poudarkom na metabolizmu monoaminov in (b) načrtovanje novih protibakterijskih in protirakavih učinkovin. Uporabljamo širok nabor simulacijskih orodij, ki vključujejo večnivojsko modeliranje in sodobna orodja za načrtovanje zdravilnih učinkovin.
Sodelavke in sodelavci
Vodja laboratorija
Raziskovalke in raziskovalci
Doktorandke in doktorandi
Reprezentativne publikacije
- 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.