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dc.contributor.authorSenge, Mathias
dc.contributor.authorGibbons, Dáire
dc.contributor.authorFlanagan, Keith J.
dc.contributor.authorPounot, Léa
dc.date.accessioned2020-02-05T11:17:55Z
dc.date.available2020-02-05T11:17:55Z
dc.date.issued2019
dc.date.submitted2019en
dc.identifier.citationGibbons, D., Flanagan, K.J., Pounot, L. & Senge, M.O., Structure and conformation of photosynthetic pigments and related compounds. 15. Conformational analysis of chlorophyll derivatives-implications for hydroporphyrins in vivo, 2019, Photochemical and Photobiological Sciences, 18, 6en
dc.identifier.otherY
dc.identifier.urihttps://pubs.rsc.org/en/content/articlelanding/2019/PP/C8PP00500A#!divAbstract
dc.identifier.urihttp://hdl.handle.net/2262/91449
dc.description.abstractChlorophylls are fundamental macrocyclic cofactors in photosynthetic reaction centers and light‐harvesting complexes. Their biological function is well understood on the basis of protein structural data and a significant body of information indicates that the conformation of tetrapyrroles plays a large role in controlling their biological activity. While there is no small molecule crystal structure of chlorophyll, the normal structural decomposition (NSD) method is a very useful analytical tool for conformational analysis of chlorophylls, using tetrapyrroles that mimic their structure. NSD allows for an analysis of the individual macrocyclic distortion modes and their contributions to the overall conformation. Herein, we present our own validation of the NSD program and use it to carry out a conformational analysis of chlorophyll‐related compounds. Metal insertions, peripheral substituents, and solvents in the unit cell give rise to different NSD profiles in chlorophyll derivatives. These range from planar and non‐planar conformations upon metal insertions, polar peripheral substituents, and fused rings in chlorins. Substituent effects are clearly evidenced in β‐substituted highly substituted chlorins and while bacteriochlorins and isobacteriochlorins experience similar effects to the chlorins, they are also subject to solvent effects, causing the macrocycle to be non‐planar. Overall, we report a first conformational analysis of all ‘chlorophyll’‐related small molecule crystal structures at an atomic level.en
dc.format.extent1479-1494en
dc.language.isoenen
dc.relation.ispartofseriesPhotochemical and Photobiological Sciences;
dc.relation.ispartofseries18;
dc.relation.ispartofseries6;
dc.rightsYen
dc.subjectPhotosynthetic reaction centersen
dc.subjectChlorophyllsen
dc.subjectNormal structural decompositionen
dc.titleStructure and conformation of photosynthetic pigments and related compounds. 15. Conformational analysis of chlorophyll derivatives-implications for hydroporphyrins in vivoen
dc.typeJournal Articleen
dc.contributor.sponsorScience Foundation Irelanden
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/sengem
dc.identifier.rssinternalid206058
dc.identifier.doihttp://dx.doi.org/10.1039/c8pp00500a
dc.rights.ecaccessrightsopenAccess
dc.contributor.sponsorGrantNumberSFI IvP 13/IA/1894en


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