Challenging Density Functional Theory Calculations with Hemes and Porphyrins
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...
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| Format: | Online |
| Language: | English |
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MDPI
2016
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4848975/ |
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pubmed-48489752016-05-04 Challenging Density Functional Theory Calculations with Hemes and Porphyrins de Visser, Sam P. Stillman, Martin J. Review 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. MDPI 2016-04-07 /pmc/articles/PMC4848975/ /pubmed/27070578 http://dx.doi.org/10.3390/ijms17040519 Text en © 2016 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons by Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/). |
| repository_type |
Open Access Journal |
| institution_category |
Foreign Institution |
| institution |
US National Center for Biotechnology Information |
| building |
NCBI PubMed |
| collection |
Online Access |
| language |
English |
| format |
Online |
| author |
de Visser, Sam P. Stillman, Martin J. |
| spellingShingle |
de Visser, Sam P. Stillman, Martin J. Challenging Density Functional Theory Calculations with Hemes and Porphyrins |
| author_facet |
de Visser, Sam P. Stillman, Martin J. |
| author_sort |
de Visser, Sam P. |
| title |
Challenging Density Functional Theory Calculations with Hemes and Porphyrins |
| title_short |
Challenging Density Functional Theory Calculations with Hemes and Porphyrins |
| title_full |
Challenging Density Functional Theory Calculations with Hemes and Porphyrins |
| title_fullStr |
Challenging Density Functional Theory Calculations with Hemes and Porphyrins |
| title_full_unstemmed |
Challenging Density Functional Theory Calculations with Hemes and Porphyrins |
| title_sort |
challenging density functional theory calculations with hemes and porphyrins |
| description |
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. |
| publisher |
MDPI |
| publishDate |
2016 |
| url |
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4848975/ |
| _version_ |
1613572532811595776 |