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Int. J. Mol. Sci. 2016, 17(4), 519; doi:10.3390/ijms17040519

Challenging Density Functional Theory Calculations with Hemes and Porphyrins

1
Manchester Institute of Biotechnology and School of Chemical Engineering and Analytical Science, the University of Manchester, 131 Princess Street, Manchester M1 7DN, UK
2
Department of Chemistry, The University of Western Ontario, London, ON N6A 5B7, Canada
*
Authors to whom correspondence should be addressed.
Academic Editor: Claudiu T. Supuran
Received: 7 March 2016 / Revised: 22 March 2016 / Accepted: 23 March 2016 / Published: 7 April 2016
(This article belongs to the Special Issue Computational Modelling of Enzymatic Reaction Mechanisms)
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Abstract

In this paper we review recent advances in computational chemistry and specifically focus on the chemical description of heme proteins and synthetic porphyrins that act as both mimics of natural processes and technological uses. These are challenging biochemical systems involved in electron transfer as well as biocatalysis processes. In recent years computational tools have improved considerably and now can reproduce experimental spectroscopic and reactivity studies within a reasonable error margin (several kcal·mol−1). This paper gives recent examples from our groups, where we investigated heme and synthetic metal-porphyrin systems. The four case studies highlight how computational modelling can correctly reproduce experimental product distributions, predicted reactivity trends and guide interpretation of electronic structures of complex systems. The case studies focus on the calculations of a variety of spectroscopic features of porphyrins and show how computational modelling gives important insight that explains the experimental spectra and can lead to the design of porphyrins with tuned properties. View Full-Text
Keywords: DFT; enzyme mechanism; MCD spectroscopy; Ga(III)PPIX; chlorophylls DFT; enzyme mechanism; MCD spectroscopy; Ga(III)PPIX; chlorophylls
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de Visser, S.P.; Stillman, M.J. Challenging Density Functional Theory Calculations with Hemes and Porphyrins. Int. J. Mol. Sci. 2016, 17, 519.

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