Departments

Our team in various ways combines self-developed and state-of-the-art theoretical and computational approaches with experiments to study the dynamics of biochemical and biophysical molecular processes. Our goal is to provide structural, mechanistic and functional insights into these processes and to contribute to rational drug design and development as well as to unravel molecular phenomena that are important for understanding the molecular basis of diseases.

1. Hubman Anže, Merzel Franci. A variational method for efficient estimation of diffusion and free-energy profiles along collective variables. Journal of Chemical Physics. 2026, 164, 174108. Full text

2. Ogris Iza, Zupančič Barbara, Sosič Izidor, Merzel Franci, Golič Grdadolnik Simona. Mechanistic insight into the dynamics of Mur ligase through a comprehensive timescale-specific approach.Communications chemistry. 2025, 8, 15. Full text

3. Hubman Anže, Merzel Franci. Determination of thermal conductivities in liquids by identifying heat transport in nonequilibrium MD simulations.Journal of molecular liquids. 2023, 370, 1-7. Full text

4. Paoletti Francesca, Covaceuszach Sonia, Cassetta Alberto, Calabrese Antonio N., Novak Urban, Konarev Peter, Grdadolnik Jože, Lamba Doriano, Golič Grdadolnik Simona. Distinct conformational changes occur within the intrinsically unstructured pro-domain of pro-Nerve Growth Factor in the presence of ATP and Mg2+. Protein science. 2023, 32, 1-14. Full text

5. Zupančič Barbara, Ugwoke Chiedozie Kenneth, Abdelmonaem Mohamed Elwy Abdelhamed, Alibegović Armin, Cvetko Erika, Grdadolnik Jože, Šerbec Anja, Umek Nejc Exploration of macromolecular phenotype of human skeletal muscle in diabetes using infrared spectroscopy.Frontiers in endocrinology. 2023, 14, 1-17. Full text

6. Ogris Iza, Zelenko Urška, Sosič Izidor, Gobec Martina, Skubic Cene, Ivanov Marija, Soković Marina, Kocjan Darko, Rozman Damjana, Golič Grdadolnik Simona. Pyridylethanol(phenylethyl)amines are non-azole, highly selective Candida albicans Sterol 14alpha-demethylase inhibitors.Bioorganic chemistry. 2021, 106, 1-15. Full text

7. Paoletti Francesca, Merzel Franci, Cassetta Alberto, Ogris Iza, Covaceuszach Sonia, Grdadolnik Jože, Lamba Doriano, Golič Grdadolnik Simona. Endogenous modulators of neurotrophin signaling : landscape of the transient ATP-NGF interactions.Computational and Structural Biotechnology Journal. 2021, 19, 2938-2949. Full text

8. Novak Urban, Grdadolnik Jože. Infrared spectra of hydrogen bond network in lamellar perfluorocarboxylic acid monohydrates.Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 2021, 253, 1-8. Full text

9. Zupančič Barbara, Grdadolnik Jože. Solute-induced changes in the water H-bond network of different alcohol-aqueous systems.Journal of molecular liquids. 2021, 341, 1-11. Full text

10. 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, 322-327. Full text