Solid-state nuclear magnetic resonance

Students will learn theoretical basics of magnetic resonace spectroscopy and will acquire practical experience that will allow them to independently measure, process and evaluate nuclear magnetic resonance spectra of solids. The obtained knowledge will enable them to start working on advanced and more focused topics (such as NMR spectroscopy of pharmaceuticals, polymers, biological compounds, inorganic materials, etc.).

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• Nuclear magnetic resonance (physical properties of nuclei, nuclei in magneic field, classical description, quantum-mechanical description, pulses of radiofrequency field, free-induction decay, Hahn echo)
• Interaction of nuclei with their neighbourhood (chemical shift, dipolar interaction, quadrupolar interaction, hyperfine coupling, Knight shift; organic and bio-organic compounds, diamagnetic materials, paramagnetic materials, metals)
• Powder patterns, local symmetry, characteristics of spectral lines
• High-resolution solid-state nuclear magnetic resonance (magic-angle spinning, strength of interactions, homogeneous and inhomogeneous line-broadening, dipolar decoupling, double-orientation rotation in spectroscopy of quadrupolar nuclei)
• Relaxation (spin-lattice relaxation, spin-spin relaxation, T1 and T2 measurements)
• Advanced techniques (double resonance and cross-polarization, two-dimensional spectroscopy, high-resolution methods for quadrupolar nuclei)
• Average Hamiltonian theory (homonuclear and heteronuclear interactions and magic-angle spinning, measurements of internuclear couplings, indirect observation of multiple-quantum transitions)
• Applications of solid-state nuclear magnetic resonance spectroscopy
• Practical work at spectrometer (setting the magic-angle, adjusting the homogeneity of external field, calibrating the strength of radiofrequency fields, cross-polarization experiment, T1 and T2 mesurement, processing of spectra with VnmrJ and Dmfit)
• Simulations of nuclear magnetic resonance experiments within Simpson

Students will learn the basics of solid-state nuclear magnetic resonance. They will understand which interactions within a solid determine the shape of the spectrum and what information such a spectrum offers about the local environment around nuclei and thus about the local structure and dynamics within a solid. Students will get familiar with the modern high-resolution techniques of solid-state nuclear magnetic resonance spectroscopy. They will test the basic techniques on the spectrometer. They will also learn how to process the recorded spectra and how to simulate the performance of simple pulse sequences.

• M. H. Levitt, Spin dynamics, Wiley, Chichester 2002. Catalogue E-version
• C. P. Slichter, Principles of magnetic resonance, Springer, Berlin 1996. Catalogue E-version
• Reif, B., Ashbrook, S.E., Emsley, L. et al. Solid-state NMR spectroscopy. Nature Reviews Methods Primers 1, 2 (2021). https://doi.org/10.1038/s43586-020-00002-1

Seminar work , participation in practical work, oral exam (50/20/30)

Prof. Dr. Simona Golic Grdadolnik je vodilna raziskovalka na Kemijskem inštitutu (KI) v Laboratoriju za molekularno strukturno dinamiko, Teoretičnega odseka. Je strokovnjakinja za jedrsko magnetno resonanco (NMR). Ukvarja se z raziskavami fizikalnega izvora pojavov kot so zvitje proteinov, tvorjenje molekularnih kompleksov, vezava ligandov na proteine in interakcije molekul z membranami. Razvija metodologijo za določanje strukturne, dinamike in interakcij biološko pomembnih molekul z metodami NMR in molekularnega modeliranja. Trenutno je osredotočena na študije vpliva dinamičnih procesov pri vezavi ligandov na proteine, kar vodi k razvoju novih pristopov za načrtovanje zdravilnih učinkovin.
Diplomirala je leta 1986 iz fizike in doktorirala leta 1994 iz kemije na Univerzi v Ljubljani. Znanstveno pot je začela kot mlada raziskovalka na KI leta 1986. Dve leti (1992-1993) je v okviru doktorskega študija delovala na Tehnični univerzi v Muenchnu. Leta 1996 je pridobila štipendijo Clark Univerze v ZDA, za polletno podoktorsko pozicijo. V letu 2008 je bila na KI izvoljena v naziv znanstvena svetnica. V so-avtorstvu je objavila 126 recenziranih prispevkov v mednarodnih znanstvenih revijah in knjigah (h-index je 32, Scopus vsi citati). Vodila in izvedla je preko dvajset nacionalnih in mednarodnih raziskovalnih projektov kot tudi razvojno-industrijskih za farmacevtsko industrijo. Bila je predsednica Znanstvenega sveta KI (2012-2015) in članica Upravnega odbora za fizikalne znanosti in tehniko Evropskega strateškega foruma o raziskovalni infrastrukturi (2006-2011). Na Univerzi v Novi Gorici (UNG) poučuje v okviru študijskih programov druge in tretje stopnje od leta 2007, ko je bila izvoljena v naziv docentke za področje materiali. Leta 2020 je bila izvoljena v naziv pridružena profesorica za področje materialov na UNG in razvrščena kot redna profesorica.

Prof. Dr. Simona Golic Grdadolnik is a principal investigator at the Institute of Chemistry (NIC) in the Laboratory for Molecular Structural Dynamics, Theoretical Department. She is an expert in nuclear magnetic resonance (NMR). She investigates the physical origin of phenomena such as the folding of proteins, the formation of molecular complexes, the binding of ligands to proteins and the interaction of molecules with membranes. She is developing a methodology to determine the structure, dynamics and interactions of biologically important molecules using NMR and molecular modelling methods. She is currently focusing on the investigation of the influence of dynamic processes in the binding of ligands to proteins, leading to the development of new approaches for the design of active pharmaceutical ingredients.
She graduated in physics in 1986 and received her doctorate in chemistry from the University of Ljubljana in 1994. She began her scientific career in 1986 as a young researcher at NIC. For two years (1992-1993) she worked at the Technical University of Munich as part of her doctoral studies. In 1996, she received a scholarship from Clark University in the USA for a six-month postdoctoral stay. In 2008, she was elected to the title of Scientific Advisor at NIC. She is co-author of 126 peer-reviewed articles in international journals and books (h-index 32, Scopus all citations). She has led and conducted over twenty national and international research projects as well as development and industrial projects for the pharmaceutical industry. She was President of the Scientific Council of the NIC (2012-2015) and member of the Steering Committee for Physical Sciences and Engineering of the European Strategic Forum on Research Infrastructure (2006-2011). Since 2007, she has been teaching at the University of Nova Gorica (UNG) in the framework of second and third cycle study programmes, when she was elected assistant professor in the field of materials. In 2020, she was elected associate professor in the field of materials at UNG and classified as full professor.

1. GORIČAN, Tjaša, GOLIČ GRDADOLNIK, Simona. Insights into the allosteric regulation of human Hsp90 revealed by NMR spectroscopy. Biomolecules. 2025, vol. 15, iss. 1, [article no.] 37, str. 1-20 [COBISS.SI-ID 221030403]
2. 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+Mg2+. Protein science. 2022, vol. 32, iss. 2, [article no.] e4563, str. 1-14. [COBISS.SI-ID 139671043]
3. 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. [COBISS.SI-ID 62353155]
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, vol. 83, str. 92-101, [COBISS.SI-ID 1563996]
5. ARSOVSKA, Emilija, MALI, Gregor, GOLIČ GRDADOLNIK, Simona, ZEGA, Anamarija, NMR in the design of antibacterials. Current medicinal chemistry. 2014, vol. 21, no. 38, str. 4328-4346. [COBISS.SI-ID 3775089]