Croatica Chemica Acta, Vol. 67 No. 4, 1994.
Short communication, Note
Molecular Mechanics Calculations on a New Model Compound Cu(II)-Zn(H)-Superoxide Dismutase
Nenad Raos
; Institute for Medical Research and Occupational Health, Zagreb, Croatia
Abstract
The X-ray structure of a new model compound of Cu(II)-Zn(II)-super- oxide dismutase, [N,N-butylenebis(2-acetylpyridineiminato)]copper(II) perchlorate was subjected to molecular mechanics calculations in order to reproduce the shape of the copper(II) coordination polyhedron. Altogether, six force fields were used; three of them yielded good agreement between theory and experiment, the rest gave structures highly distorted from planarity. The results suggest inadequacy of some molecular mechanics models for the simulation of highly distorted structures.
Keywords
Hrčak ID:
136773
URI
Publication date:
1.12.1994.
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