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.

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. Jan. 2017, vol. 114, iss. 2, str. 322-327. ISSN 0027-8424. DOI: 10.1073/pnas.1612480114. [COBISS.SI-ID 6068250]

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, vol. 8, [article no.] 285, 15 str., ilustr. ISSN 2399-3669. DOI: 10.1038/s42004-025-01675-z. [COBISS.SI-ID 250979587]

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, vol. 106, str. 1-15, ilustr. ISSN 0045-2068. DOI: 10.1016/j.bioorg.2020.104472. [COBISS.SI-ID 37513219]

HUBMAN, Anže, MERZEL, Franci. Determination of thermal conductivities in liquids by identifying heat transport in nonequilibrium MD simulations. Journal of molecular liquids. [Online ed.]. 15 Jan. 2023, vol. 370, str. 1-7. ISSN 1873-3166. DOI: 10.1016/j.molliq.2022.120916. [COBISS.SI-ID 136684035]

NOVAK, Urban, GRDADOLNIK, Jože. Infrared spectra of hydrogen bond network in lamellar perfluorocarboxylic acid monohydrates. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. [Print ed.]. 15 May 2021, vol. 253, str. 119551-1-119551-8. ISSN 1386-1425. DOI: 10.1016/j.saa.2021.119551. [COBISS.SI-ID 53942787]

ZUPANČIČ, Barbara, UGWOKE, Chiedozie Kenneth, ABDELMONAEM, Mohamed Elwy, ALIBEGOVIĆ, Armin, CVETKO, Erika, GRDADOLNIK, Jože, ŠERBEC, Anja, UMEK, Nejc (avtor, korespondenčni avtor). Exploration of macromolecular phenotype of human skeletal muscle in diabetes using infrared spectroscopy. Frontiers in endocrinology. 2023, vol. 14, str. 1-17, ilustr. ISSN 1664-2392. DOI: 10.3389/fendo.2023.1308373. [COBISS.SI-ID 178901251]

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. [Online ed.]. 2023, vol. 32, iss. 2, [article no.] e4563, str. 1-14, ilustr. ISSN 1469-896X. DOI: 10.1002/pro.4563. [COBISS.SI-ID 139671043] (Paoletti F. was a member of the group from 2017-2022.)

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, vol. 19, str. 2938-2949. ISSN 2001-0370. DOI: 10.1016/j.csbj.2021.05.009. [COBISS.SI-ID 62353155] (Paoletti F. was a member of the group from 2017-2022.)

ZUPANČIČ, Barbara, GRDADOLNIK, Jože. Solute-induced changes in the water H-bond network of different alcohol-aqueous systems. Journal of molecular liquids. [Online ed.]. Nov. 2021, vol. 341, str. 1-11. ISSN 1873-3166. DOI: 10.1016/j.molliq.2021.117349. [COBISS.SI-ID 76846595]

NOČ, Luka, ŠEST, Ervin, KAPUN, Gregor, RUIZ-ZEPEDA, Francisco, BINYAMIN, Yaniv, MERZEL, Franci, JERMAN, Ivan. High-solar-absorptance CSP coating characterization and reliability testing with isothermal and cyclic loads for service-life prediction. Energy & environmental science. 1 May 2019, vol. 12, iss. 5, str. 1679-1694. ISSN 1754-5706. DOI: 10.1039/C8EE03536A. [COBISS.SI-ID 6620186]