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A comparison of the...
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Jensen, Kasper P.
(author)
A comparison of the tetrapyrrole cofactors in nature and their tuning by axial ligands
- Article/chapterEnglish2008
Publisher, publication year, extent ...
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2008
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electronicrdacarrier
Numbers
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LIBRIS-ID:oai:lup.lub.lu.se:e25f0ee1-3914-4920-af92-d234d7129d85
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https://lup.lub.lu.se/record/995598URI
Supplementary language notes
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Language:English
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Summary in:English
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Classification
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Subject category:kap swepub-publicationtype
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Subject category:vet swepub-contenttype
Notes
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This chapter illustrates how quantum chemical calculations can be used to elucidate structural and functional aspects of tetrapyrrole cofactors, focusing on porphyrins, cobalamins, coenzyme F430, and chlorophyll. A particular emphasis is put on the biochemical significance of axial ligands, which can tune the function of the tetrapyrroles. With the use of quantum chemical calculations, it is possible to draw important conclusions regarding aspects of tetrapyrroles that could not otherwise be accessed. The results show that the general reactivity is mainly determined by the metal and the tetrapyrrole ring system, whereas the electronic structure and reactivity are tuned by the choice of axial ligands, providing a unique insight into the design of cofactors in nature.
Subject headings and genre
Added entries (persons, corporate bodies, meetings, titles ...)
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Rydberg, PatrikLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)elma-pry
(author)
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Heimdal, JimmyLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)teok-jmh
(author)
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Ryde, UlfLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)teok-ury
(author)
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Morokuma, K.
(editor)
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Musaev, J
(editor)
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BeräkningskemiEnheten för fysikalisk och teoretisk kemi
(creator_code:org_t)
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In:Computational modeling for homogeneous and enzymatic catalysis, s. 27-569783527318438
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