D01 Teoretični odsek

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
Doktorske študentke in študenti

Reprezentativne publikacije

  1. KAMERLIN, Shina Caroline Lynn, MAVRI, Janez, WARSHEL, Arieh. Examining the case for the effect of barrier compression on tunneling vibrationally enhanced catalysis, catalytic entropy and related issues. FEBS Letters, 2010, 584, 2759-2766.
  2. STARE, Jernej, MAVRI, Janez, GRDADOLNIK, Jože, ZIDAR, Jernej, MAKSIĆ, Zvonimir B., VIANELLO, Robert. Hydrogen bond dynamics of histamine monocation in aqueous solution: Car-Parrinello molecular dynamics and vibrational spectroscopy study. The Journal of Physical Chemistry, B, 2011, 115, 5999-6010.
  3. REPIČ, Matej, VIANELLO, Robert, PURG, Miha, DUARTE, Fernanda, BAUER, Paul, KAMERLIN, Shina Caroline Lynn, MAVRI, Janez. Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine. Proteins, 2014, 82, 3347-3355.
  4. 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.
  5. BRVAR, Matjaž, PERDIH, Andrej, RENKO, Miha, ANDERLUH, Gregor, TURK, Dušan, ŠOLMAJER, Tomaž. Structure-based discovery of substituted 4, 5`-bithiazoles as novel DNA gyrase inhibitors. Journal of Medicinal Chemistry, 2012, 55, 6413-6426.