Jasmina Sabolović

• dr. sc., dipl. ing. fizike, Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu

• Razvoj molekulsko-mehaničke (MM) metode uvođenjem novih funkcija potencijalne energije za simuliranje plastičnosti koordinacijske geometrije bakra(II) i određivanjem empirijskih parametara za opis unutramolekulskih i međumolekulskih interakcija radi predviđanja strukturnih i termodinamičkih svojstava kompleksa prijelaznih metala s bioligandima, posebice kompleksa bakra s aminokiselinama u različitim okolinama (vakuumu, kristalu, otopini); kombiniranje rezultata kvantno-kemijskih računa s MM računima da bi se istražili utjecaji kristalnog pakiranja na distorziju koordinacijskog poliedra bakra(II) i cjelokupnu geometriju istraživanih molekula:
  • 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
• Primjerice, polje sila FFWa-SPCE je jedinstveno jer se njime mogu računati strukturna svojstva kompleksa bakra(II) s alifatskim aminokiselinama u vakuumu i kristalu metodom MM i u vodenoj otopini molekulsko-dinamičkom (MD) metodom te uspoređivati utjecaji međumolekulskih interakcija na geometrije i energije u različitim okruženjima:
  • 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
• Razvoj MM polja sila za simulacije kristalnog pakiranja niza metalnih acetilacetonata radi objašnjavanja povezanosti njihove potencijalne energije u kristalu i entalpije taljenja:
  • 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
• Kvantno-kemijska istraživanja električki neutralnih molekula bis(amino acidato)bakra(II), kao što su bis(glicinato)bakar(II) i fiziološke specije koordinacijskih spojeva bakra(II) s aminokiselinama u krvnoj plazmi:
  • 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
• Računalna istraživanja (kvantno-kemijska i MM u kristalu) kao nadopuna eksperimentalnim rezultatima (rendgenska strukturalna analiza i/ili ssNMR) stereoizomera i konformacija bis(amino acidato)bakra(II):
  • 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

bioanorganska kemija, teorijska kemija i biofizika

• The Technical University of Denmark (u grupi prof. Kjelda Rasmussena; stipendija Danske istraživačke akademije), lipanj 1992- srpanj 1993.

• Hrvatsko biofizičko društvo
• Hrvatsko kemijsko društvo