D01 Teoretični odsek

Laboratorij za strukturo biomolekul

Raziskujemo povezave med osnovnimi fizikalnimi silami in biomolekularnimi procesi, kot so zvitje proteinov, hidrofobni efekt, tvorba kompleksov, vezava ligandov, reakcijska kinetika, itd. Razvijamo in uporabljamo širok nabor računskih, eksperimentalnih in teoretičnih metod. Pri tem uporabljamo visoko zmogljive računalniške gruče, vibracijsko in NMR spektroskopijo ter nevtronsko sipanje.

Reprezentativne publikacije

  1. GODEC, Aljaž, MERZEL, Franci. Physical origin underlying the entropy loss upon hydrophobic hydration. Journal of the American Chemical Society, 2012, 134, 17574-17581.
  2. GODEC, Aljaž, SMITH, Jeremy C., MERZEL, Franci. Soft collective fluctuations governing hydrophobic association. Physical Review Letters, 2013, 111, 127801-1 - 127801-5.
  3. ZELENKO, Urška, HODOŠČEK, Milan, ROZMAN, Damjana, GOLIČ GRDADOLNIK, Simona. Structural Insight into the Unique Binding Properties of Pyridylethanol(phenylethyl)amine Inhibitor in Human CYP51. Journal of Chemical Information and Modeling, 2014, 54, 3384-3395.
  4. SIMČIČ, Mihael, PUREBER, Kaja, KRISTAN, Katja, URLEB, Uroš, KOCJAN, Darko, GOLIČ GRDADOLNIK, Simona. A novel 2-oxoindolinylidene inhibitor of bacterial MurD ligase : enzyme kinetics, protein-inhibitor binding by NMR and a molecular dynamics study. European Journal of Medicinal Chemistry, 2014, 83, 92-101.
  5. 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, 322-327.