D01 Theory Department

Theory Department

Our aim is to elucidate various chemical, physical and biological processes from the theoretical perspective using mainly computational approaches implemented for high performance computing, as well as theoretical methods that have constant feed-back to experimental IR and NMR spectroscopy. We focus on problems in molecular pharmacology, drug design, chemical informatics, molecular biophysics, soft matter, materials optimization...

Representative Publications

  1. PREGELJC, Domen, JUG, Urška, MAVRI, Janez, STARE, Jernej. Why does the Y326I mutant of monoamine oxidase B decompose an endogenous amphetamine at a slower rate than the wild type enzyme? Reaction step elucidated by multiscale molecular simulations. Physical chemistry chemical physics, 2018.
  2. DRGAN, Viktor, ŽUPERL, Špela, VRAČKO, Marjan, CAPPELLI, Claudia Ileana, NOVIČ, Marjana. CPANNatNIC software for counter-propagation neural network to assist in read-across. Journal of cheminformatics, 2017.
  3. GRDADOLNIK, Jože, MERZEL, Franci, AVBELJ, Franc. Origin of hydrophobicity and enhanced water hydrogen bond strength near purely hydrophobic solutes. Proceedings of the National Academy of Sciences of the United States of America, 2017, 114, 2.
  4. DELLE SITE, Luigi, PRAPROTNIK, Matej. Molecular systems with open boundaries : theory and simulation. Physics reports, 2017, 693.
  5. CRUZ-CHÚ, Eduardo R., PAPADOPOULOU, Ermioni, WALTHER, Jens H., POPADIĆ, Aleksandar, LI, Gengyun, PRAPROTNIK, Matej, KOUMOUTSAKOS, Petros. On phonons and water flow enhancement in carbon nanotubes. Nature nanotechnology, 2017, 12, 12.