Naslov
Modelling aqua bis copper(II) amino acid complexes

Autori
Sabolović, Jasmina

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
MATH/CHEM/COMP´99, Book of Abstracts & List of Participants / Graovac, Ante ; Smrečki, Vilko ; Vikić-Topić, Dražen - Dubrovnik : Interuniverzitetski centar Dubrovnik (IUC), 1999, 62-62

Skup
MATH/CHEM/COMP´99

Mjesto i datum
Dubrovnik, Hrvatska, 21.06.1999. - 26.06.1999

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
copper(II); amino acids; X-ray structure; molecular mechanics; modelling

Sažetak
The molecular mechanics model and force field developed for tetra-coordinated copper(II) amino acid complexes [1,2] have been modified to calculate the interactions caused by water molecules apically coordinated to the copper(II). Interactions inside the copper(II) coordination sphere are modelled with a Morse potential (between the copper and amino acid ligand donor atoms), an electrostatic potential (between the ligand donor atoms), a torsion-like potential (with minima at 0 and 180o) that should hold four ligand atoms in a coordination plane, and a non-bonded potential for the interactions with the water oxygen. Eleven X-ray crystal structures of the copper(II) complexes with amino acids and water molecules with the same atom types have been selected for modelling. Eight are with trans- and three with cis-CuN2O2 coordination polyhedron. The empirical parameters that describe the interactions with the water molecules were optimised with respect to the experimental X-ray data of three molecules. To test the new parameters, the equilibrium geometries of eleven molecules are predicted in vacuo and in approximate crystalline environment. The aim is to develop a reliable vacuum-like force field for prediction and simulation of properties of copper(II) complexes with amino acids and amino acid derivative ligands by explicit calculation of the environmental effects. 1. Kaitner, B., Paulić, N., Pavlović, G. and Sabolović, J., Polyhedron, in press 2. Sabolović, J. and Liedl, K. R., Inorg. Chem. in press

Izvorni jezik
Engleski

Znanstvena područja
Temeljne medicinske znanosti

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