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Laboratory for Molecular Structural Dynamics

Our main focus is on how fundamental physical forces drive molecular processes like protein folding, hydrophobic effect, complex formation, ligand binding, reaction kinetics, etc. We develop and use a broad range of computational, experimental and theoretical methods by applying high-performance computers, vibrational spectroscopy, NMR, and neutron scattering.


Head of Laboratory

Representative Publications

  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 solutesProceedings of the National Academy of Sciences of the United States of America, 2017, 114, 2, 322-327.
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