Independent Researcher: Jasmina Sabolović

• Development of new theoretical method of molecular mechanics (MM) for simulating and predicting physiochemical properties of low molecular complexes of transition metals and bioligands (for example, copper(II) amino acid complexes).
• Development of new force field MM (a set of potential energy functions and associated empirical parameters) applicable to simulations in gas phase (isolated systems) and condensed phase (solid phase, for example crystal; aqueous solution):
  • force field applicable FFW applicable to MM simulations in vacuum (isolated systems) and for simulations in crystal state
    (J. Sabolović, C. S. Tautermann, T. Loerting, K. R. Liedl, Modelling 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)
  • force field applicable to MM simulations of tris(acetylacetonato)metal(III) complexes in the crystal state
    (J. Sabolović, Ž. Mrak, S. Koštrun, A. Janeković, Is the enthalpy of fusion of tris(acetylacetonato)metal(III) complexes affected by their potential energy in the crystal state? Inorganic Chemistry43 (2004) 8479-8489)
  • force field FFWa-SPCE applicable to MM simulations in vacuum and simulated crystale state, as well as to molecular dynamics (MD) simulations
    (J. Sabolović, V. Gomzi, Structure Prediction of Bis(amino acidato)copper(II) Complexes with a New Force Field for Molecular Modelling. Journal of Chemical Theory and Computation5 (2009) 1940-1954)

The most recently developed MM force field FFWa-SPCE is important because of its applicability in MD simulations and prediction of structural properties of bis(amino acidato)-copper(II) complexes in aqueous solutions, as detailed structural properties of low molecular metal complexes in solutions are generally unknown.

• Synthesis of complexes of transition metals with amino acids

RESEARCH PROJECTS UNDERWAY: