Jasmina Sabolović

• PhD in Physics, Faculty of Science, University of Zagreb, Croatia

Topics: Development of mathematical models for description of flexibility of a metal coordination polyhedron by means of molecular mechanics (MM) method; development of MM force fields for prediction and simulation of structural and thermodynamic properties of transition metal complexes with bioligands (mostly copper(II) amino acid complexes) as isolated systems, in crystalline surroundings, and in aqueous solution. Quantum chemical calculations of physicochemical properties for copper(II) amino acid complexes (conformational analysis, structural properties, energy landscapes, Fermi contact shifts, structure–magnetic parameters relations)

bioinorganic chemistry, theoretical chemistry and biophysics

• Chemistry Department, The Technical University of Denmark (in Professor Kjeld Rasmussen’s group, the stipend by the Danish Research Academy) Lyngby, Denmark, 1992-1993

• Development of the MM method for copper(II) amino acid compounds in vacuum and in crystal:

• • Sabolović Jasmina, Tautermann Christofer S., Loerting Thomas, Liedl Klaus R. Why are copper(II) amino acid complexes not planar in their crystal structures? An ab initio and molecular mechanics study. Inorganic Chemistry. 38 (1999) 2764-2774. https://doi.org/10.1021/ic980471a
  • Kaitner Branko, Paulić Nevenka, Pavlović Gordana, Sabolović Jasmina.Sabolović Jasmina, Liedl Klaus R. Bis(L-N,N-dipropylalaninato)copper(II): X-ray crystal structure, the crystal structure prediction and conformational analysis with a new force field. Polyhedron 18 (1991) 2301-2311. https://doi.org/10.1016/S0277-5387(99)00128-X
  • Sabolović Jasmina, Tautermann Christofer S., Loerting Thomas, Liedl Klaus R. Modeling Anhydrous and Aqua Copper(II) Amino Acid Complexes: A New Molecular Mechanics Force Field Parametrization Based on Quantum Chemical Studies and Experimental Crystal Data. Inorganic Chemistry, 42 (2003) 2268-2279. https://doi.org/10.1021/ic025967d
• For instance, the vacuum-like (environment-free) force field FFWa-SPCE can be used to predict the structural properties of copper(II) compounds with aliphatic amino acids in vacuum and in crystal by the MM calculations, and in aqueous solution by the molecular dynamics (MD) simulations, which makes possible a straightforward comparison of the influence of intermolecular interactions on the geometry and energy of copper(II) amino acid compounds in different surroundings:

• • Sabolović Jasmina, Gomzi Vjeran. Structure Prediction of Bis(amino acidato)copper(II) Complexes with a New Force Field for Molecular Modeling. Journal of Chemical Theory and Computation. 5 (2009) 1940-1954. https://doi.org/10.1021/ct9000203
  • Marković Marijana, Judaš Nenad, Sabolović Jasmina. Combined Experimental and Computational Study of cis–trans Isomerism in Bis(L-valinato)copper(II). Inorganic Chemistry 50 (2011) 3632-3644. https://doi.org/10.1021/ic102585f
  • Marković Marijana, Milić Dalibor, Sabolović Jasmina. Modeling Triple Conformational Disorder in a New Crystal Polymorph of cis-Aquabis(L-isoleucinato)copper(II). Crystal Growth & Design 12 (2012) 4116-4129. https://doi.org/10.1021/cg300636w
• Developing the MM force fields aimed at stimulating the crystal lattice packing and correlating the crystal potential energies with enthalpies of fusion of tris(acetylacetonato)metal(III) complexes:

• • Sabolović Jasmina, Mrak Željko, Koštrun Sanja, Janeković August. Is the enthalpy of fusion of tris(acetylacetonato)metal(III) complexes affected by their potential energy in the crystal state? Inorganic Chemistry, 43 (2004) 8479-8489. https://doi.org/10.1021/ic048900u
• Quantum chemical studies of neutral bis(amino acidato)copper(II) compounds such as bis(glycinato)copper(II), and the physiological species of the copper(II) amino acid coordination compounds in blood plasma:

• • Tautermann Christofer S., Sabolović Jasmina,Voegele Andreas F., Liedl Klaus R. Mechanism of the cis–trans isomerization of bis(glycinato)copper(II). Journal of Physical Chemistry B 108 (2004) 2098-2102. https://doi.org/10.1021/jp0364497
  • Marković Marijana, Ramek Michael, Sabolović Jasmina. Why does the coordination mode of physiological bis(L-histidinato)copper(II) differ in the gas phase, crystal lattice, and aqueous solutions? A quantum chemical study. European Journal of Inorganic Chemistry (2014) 198–212, https://doi.org/10.1002/ejic.201300746
  • Marković Marijana, Ramek Michael, Loher Claudia, Sabolović Jasmina. The important role of the hydroxyl group on the conformational adaptability in is(L-threoninato)copper (II) compared to bis(L-allo-threoninato)copper(II): quantum chemical study. Inorganic Chemistry 55 (2016) 7694–7708, https://doi.org/10.1021/acs. inorgchem.6b01157
  • Ramek Michael, Marković Marijana, Loher Claudia, Sabolović Jasmina. Pronounced conformational flexibility of physiological (L-histidinato)(L-threoninato)copper(II) in aqueous solution disclosed by a quantum chemical study. Polyhedron 135 (2017) 121–133, https://doi.org/10.1016/j.poly.2017.06.041
  • Sabolović Jasmina, Ramek Michael, Marković Marijana. Calculating the geometry and Raman spectrum of physiological bis(L-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systems. Journal of Molecular Modeling 23 (2017) 290, https://doi.org/10.1007/s00894-017-3448-z
  • Ramek Michael, Marković Marijana, Mutapčić Ilina, Pejić Jelena, Kelterer Anne-Marie, Sabolović Jasmina. Conformational analyses of physiological binary and ternary copper(II) complexes with L-asparagine and L-histidine; study of tridentate binding of copper (II) in aqueous solution. ChemistryOpen 8 (2019) 852–868, https://doi.org/10.1002/open.201900159
  • Ramek Michael, Pejić Jelena, Sabolović Jasmina. Structure prediction of neutral physiological copper(II) compounds with L-cysteine and L-histidine. Journal of Inorganic Biochemistry 223 (2021) 111536. https://doi.org/10.1016/j.jinorgbio.2021.111536
  • Ramek Michael, Sabolović Jasmina. Structure prediction of physiological bis(amino acidato)copper(II) species in aqueous solution: The copper(II) compounds with L-glutamine and L-histidine. Journal of Inorganic Biochemistry 251 (2024) 112430. https://doi.org/10.1016/j.jinorgbio.2023.112430
• Combining experimental (X-ray diffraction and/or solid-state NMR) and computational (quantum chemical and MM in crystal) studies of stereoisomerism and conformers of bis(amino acidato)copper(II) compounds:

• • Szalontai Gábor, Sabolović Jasmina, Marković Marijana, Balogh Szabolcs. Solid-State NMR Characterization of Paramagnetic Bis(L-valinato)copper(II) Stereoisomers – Effect of Conformational Disorder and Molecular Mobility on ¹³C and ²H Fast Magic-Angle Spinning Spectra. European Journal of Inorganic Chemistry (2014) 3330-3340. https://doi.org/10.1021/ic502987e
  • Szalontai Gábor, Csonka Róbert, Speier Gábor, Kaizer József, Sabolović Jasmina. Solid-State NMR Study of Paramagnetic Bis(alaninato-κ2N, O)copper(II) and Bis(1-amino(cyclo)alkane-1-carboxylato-κ2N, O)copper(II) Complexes : Reflection of Stereoisomerism and Molecular Mobility in ¹³C and ²H Fast Magic Angle Spinning Spectra. Inorganic Chemistry 54 (2015) 4663-4677. https://doi.org/10.1021/ic502987e
  • Pejić Jelena, Vušak Darko, Szalontai Gábor, Prugovečki Biserka, Mrvoš-Sermek Draginja, Matković-Čalogović Dubravka, Sabolović Jasmina. Disorder at the Chiral C^α Center and Room-Temperature Solid-State cis–trans Isomerization; Synthesis and Structural Characterization of Copper(II) Complexes with D-allo,L-Isoleucine. Crystal Growth & Design, 18 (2018) 5138-5154. https://doi.org/10.1021/acs.cgd.8b00589
  • Szalontai Gábor, Csonka Róbert, Kaizer József, Bombicz Petra, Sabolović Jasmina. ²H magic-angle spinning NMR and powder diffraction study of deuterated paramagnetic copper(II) glycinato complexes. Information on crystallographic symmetries, stereo-isomerism, and molecular mobility available from ssNMR spectra. Inorganica Chimica Acta 472 (2018) 320-329. https://doi.org/10.1016/j.ica.2017.05.071
  • Vušak Darko, Pejić Jelena, Jurković Mia, Szalontai Gábor, Sabolović Jasmina. Coordination polymers of paramagnetic bis(leucinato)copper(II) diastereomers: experimental and computational study of the stereoisomerism and conformations. CrystEngComm 22 (2020) 5587-5600. https://doi.org/10.1039/d0ce00585a

• Croatian Biophysical Society
• Croatian Chemical Society