ReviewInternational journal of molecular sciences2016
Challenging Density Functional Theory Calculations with Hemes and Porphyrins.
Review in International journal of molecular sciences, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Structure and Spectroscopy of Free Base, Copper, and Zinc Tetrapentylporphyrin.The journal of physical chemistry. A · 2026Article
- Computational discovery of AKT serine/threonine kinase 1 inhibitors through shape screening for rheumatoid arthritis intervention.Molecular diversity · 2025Article
- Metal-organic frameworks as OChemical science · 2022Review
- Bioengineering of Cytochrome P450 OleTMolecules (Basel, Switzerland) · 2020Article
- Ethnopharmacological Approaches for Therapy of Jaundice: Part I.Frontiers in pharmacology · 2017Review
- Singlet versus Triplet Reactivity in an Mn(V)-Oxo Species: Testing Theoretical Predictions Against Experimental Evidence.Journal of the American Chemical Society · 2016Article
Corrections and comments
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Authors and funding
2 authors.
Funding
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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.
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