ORCID Profile
0000-0001-8414-9272
Current Organisations
Daresbury SRS
,
Royal Institution of Great Britain
,
University of Southampton
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Publisher: Elsevier BV
Date: 06-2002
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/C9MH01439J
Abstract: The chemical structure of a molecule influences the molecular conformation in the solid-state affecting the crystal packing, which in turn drives the charge carrier transport anisotropy.
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6RA14811E
Abstract: We present the solvothermal synthesis, structural and magnetic characterisation of a family of Cr( iii ) cages and extended networks comprising {Cr( iii ) 3 O(O 2 CR 1 ) 3 (R 2 -sao)} 2− (R 1 = H, CH 3 , C(CH 3 ) 3 , C 14 H 9 R 2 = Me, Ph, t Bu, C 10 H 6 ) building blocks.
Publisher: Informa UK Limited
Date: 10-2004
Publisher: Elsevier BV
Date: 11-2019
DOI: 10.1016/J.CHEMOSPHERE.2019.06.021
Abstract: Cylindrospermopsin (CYN) is an alkaloid biosynthesized by selected cyanobacteria, the cyto- and genotoxic properties of which have been studied extensively by in vitro and in vivo experimental models. Various studies have separately established the role of uracil, guanidine and hydroxyl groups in CYN-induced toxicity. In the present study, we have prepared five synthetic analogues that all possess a uracil group but had variations in the other functionality found in CYN. We compared the in vitro toxicity of these analogues in common carp hepatocytes by assessing oxidative stress markers, DNA fragmentation and apoptosis. All the analogues tested induced generation of reactive oxygen species, lipid peroxidation (LPO) and DNA fragmentation. However, the greatest increase in LPO and increase in caspase-3 activity, an apoptosis marker, was demonstrated by an analogue containing guanidine, hydroxyl and uracil functionalities similar to those found in CYN but lacking the complex tricyclic structure of CYN. We also report a crystal structure of an analogue lacking the hydroxyl group found in CYN which does not show intramolecular H-bonding interactions between the guanidine and the uracil functionalities. The observations made in this work supports the hypothesis that CYN toxicity is a result of an interplay between both of the uracil, hydroxyl and guanidine functional groups.
Publisher: The Chemical Society of Japan
Date: 05-01-2015
DOI: 10.1246/CL.140929
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C4SC02128B
Abstract: Chemical scientists’ experiences with LabTrove.
Publisher: Royal Society of Chemistry (RSC)
Date: 04-02-2003
DOI: 10.1039/B210847J
Abstract: The crystal structures of anion complexes of two nitroaromatic functionalised isophthalamides are reported the structures reveal assembly around anions in the solid-state and in the case of the fluoride complex of receptor 2, the formation of a double helix.
Publisher: Royal Society of Chemistry (RSC)
Date: 2000
DOI: 10.1039/A909861E
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C8DT04229B
Abstract: A family of polymetallic cages are presented which includes a rare ferromagnetically coupled [Ni( ii ) 2 ] dimer.
Publisher: Royal Society of Chemistry (RSC)
Date: 2001
DOI: 10.1039/B109813F
Publisher: Royal Society of Chemistry (RSC)
Date: 2012
DOI: 10.1039/C2SC00955B
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6DT02046A
Abstract: Tris ureas can mediate the exchange of Cl − /NO 3 − and also Cl − /HCO 3 − across bilayer membranes.
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C8CC09962F
Abstract: Here we report the first family of bis-amide receptors able to bind fluoride in their anionic form.
Publisher: International Union of Crystallography (IUCr)
Date: 10-08-2001
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C4OB02236J
Abstract: The anion binding and membrane transport properties of a series of cyclic 2,6-bis-(1,2,3-triazolyl)-pyridine receptors with thiourea functionalities are reported.
Publisher: American Chemical Society (ACS)
Date: 10-10-2018
DOI: 10.1021/JACS.8B09364
Abstract: Solid/gas single-crystal to single-crystal (SC-SC) hydrogenation of appropriate diene precursors forms the corresponding σ-alkane complexes [Rh(Cy
Publisher: American Chemical Society (ACS)
Date: 10-03-2009
DOI: 10.1021/MA802181B
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C4DT02893G
Abstract: A new family of bis-methylureas have been synthesised and their ability to bind anions both in solution and in the solid state and to transport them through lipid membrane have been studied.
Publisher: Springer Science and Business Media LLC
Date: 28-05-2012
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C3CE41503A
Publisher: Elsevier BV
Date: 2010
Publisher: American Chemical Society (ACS)
Date: 22-01-2004
DOI: 10.1021/OM034217O
Publisher: Elsevier BV
Date: 03-2002
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3TA03284A
Abstract: This structural characterisation shows how non-fullerene acceptor packing largely track from single crystals to solar cells. The crystal packing impacts electron mobility, while the domain purity drives the bimolecular recombination and performance.
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5OB01306B
Abstract: In this paper the dynamic resolution of racemic tertiary cathinones is demonstrated through co-crystallization with enantiopure aromatic tartaric acids.
Publisher: Elsevier BV
Date: 04-2021
Publisher: Informa UK Limited
Date: 04-2003
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5DT01463H
Abstract: Sheet Metal: The deliberate in situ Schiff base condensation of two organic subunits (hydroxamic acid and phenolic aldehyde) leads to polydentate ligands capable of forming large Cu( ii ) cages of nuclearities ranging from [Cu 10 ] to [Cu 30 ].
Publisher: Elsevier BV
Date: 04-2005
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9DT01531K
Abstract: A family of mono- and ditopic hydroxamic acids has been employed in the synthesis of discrete (0D) and (1- and 2-D) extended network coordination complexes.
Publisher: American Chemical Society (ACS)
Date: 11-01-2018
DOI: 10.1021/ACS.INORGCHEM.7B02674
Abstract: The reaction of the simple metalloligand [Fe
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C3CP54858A
Abstract: The first systematic electronic resolution study of a series of urea-based anion receptor complexes is presented and shows the binding strength to be greater for more basic anion–receptor pairs in the solid state.
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D2DT01477G
Abstract: An [Fe III 8 ] hexagonal bipyramid displays antiferromagnetic exchange between the two capping tetrahedral ions and the six ring octahedral ions resulting in a spin ground state, S = 10.
Publisher: Elsevier BV
Date: 06-2021
Publisher: IEEE
Date: 10-2012
Publisher: Wiley
Date: 27-03-2012
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7SC00487G
Abstract: A family of [MIII2MII3] n+ trigonal bipyramidal cages are characterised in the solution and solid state.
Publisher: American Chemical Society (ACS)
Date: 26-03-2021
DOI: 10.1021/JACS.1C00738
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5CE00213C
Abstract: Building on previous studies of anion-receptor complexes based on a urea scaffold substituted symmetrically with electron-withdrawing nitro groups, the electron density distribution in an analogous thiourea receptor complex and the related asymmetrically substituted urea and thiourea receptors are described.
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9DT03412A
Abstract: The complexes trans -[Fe II (LC 4 ) 2 (NCS) 2 ] ( 1C4 ) and trans -[Fe II (LC 10 ) 2 (NCS) 2 ] ( 1C10 ) undergo thermally hysteretic spin-crossover with T 1/2 = 127.5 K and 119.0 K respectively.
Publisher: American Chemical Society (ACS)
Date: 28-06-2002
DOI: 10.1021/JA025572T
Abstract: A new "super-extended cavity" tetraacetylcalix[4]pyrrole derivative was synthesized and characterized, and X-ray crystal structures of complexes bound to fluoride and acetonitrile were obtained. The binding behavior of this receptor was investigated by NMR titration, and the complex was found to exclusively bind fluoride ions in DMSO-d(6). This unusual binding behavior was investigated by Monte Carlo free energy perturbation simulations and Poisson calculations, and the ion specificity was seen to result from the favorable electrostatic interactions that the fluoride gains by sitting lower in the phenolic cavity of the receptor. The effect of water present in the DMSO on the calculated free energies of binding was also investigated. Owing to the use of a saturated ion solution, the effect of contaminating water is small in this case however, it has the potential to be very significant at lower ion concentrations. Finally, the adaptive umbrella WHAM protocol was investigated and optimized for use in binding free energy calculations, and its efficiency was compared to that of the free energy perturbation calculations adaptive umbrella WHAM was found to be approximately two times more efficient. In addition, structural evidence demonstrates that the protocol explores a wider conformational range than free energy perturbation and should therefore be the method of choice. This paper represents the first complete application of this methodology to "alchemical" changes.
Publisher: American Chemical Society (ACS)
Date: 19-10-2001
DOI: 10.1021/JO016020G
Abstract: Four new 2-amidopyrroles and 2,5-diamidopyrroles have been synthesized and their anion complexation properties investigated. The crystal structures of these receptors have been elucidated and reveal hydrogen bonding in the solid state leading to dimer and network formation. Selectivity for oxo-anions has been demonstrated by (1)H NMR titration techniques.
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6CC03608B
Abstract: A series of custom-designed isoskeletal tetranuclear 3d/4f coordination clusters (CCs) show high efficiency as catalysts in Friedel–Crafts alkylation.
Publisher: Wiley
Date: 17-12-2018
Publisher: International Union of Crystallography (IUCr)
Date: 19-02-2001
Publisher: Cold Spring Harbor Laboratory
Date: 23-05-2023
DOI: 10.1101/2023.05.23.541926
Abstract: The marine cyanobacterium Prochlorococcus is a main contributor to global photosynthesis, whilst being limited by iron availability. Cyanobacterial genomes typically encode two different types of FutA iron binding proteins: periplasmic FutA2 ABC transporter subunits bind ferric (Fe 3+ ), while cytosolic FutA1 binds ferrous (Fe 2+ ). Owing to their small size and their economized genome Prochlorococcus ecotypes typically possess a single futA gene. How the encoded FutA protein might bind different Fe oxidation states was previously unknown. Here we use structural biology techniques at room temperature to probe the dynamic behavior of FutA. Neutron diffraction confirmed four negatively charged tyrosinates, that together with a solvent molecule coordinate iron in trigonal bipyramidal geometry. Positioning of the positively charged Arg103 side chain in the second coordination shell was consistent with an overall charge-neutral ferric binding state in structures determined by neutron diffraction and serial femtosecond crystallography. Conventional rotation X-ray crystallography using a home source revealed X-ray induced photoreduction of the iron center with observation of the ferrous binding state here, an additional positioning of the Arg203 side chain in the second coordination shell maintained an overall charge neutral ferrous binding site. Room temperature dose series using serial synchrotron crystallography and an XFEL X-ray pump-probe approach capture the transition between ferric and ferrous states, revealing how Arg203 operates as a switch to accommodate the different iron oxidation states. This switching ability of the Prochlorococcus FutA protein may reflect ecological adaptation by genome streamlining and loss of specialized FutA proteins. Oceanic primary production by marine cyanobacteria is a main contributor to carbon and nitrogen fixation. Prochlorococcus is the most abundant photosynthetic organism on Earth, with an annual carbon fixation comparable to the net global primary production from agriculture. Its remarkable ecological success is based on the ability to thrive in low nutrient waters. To manage iron limitation, Prochlorococcus possesses the FutA protein for iron uptake and homeostasis. We reveal a switch in the FutA protein that allows it to accommodate binding of iron in either the ferric (Fe 3+ ) or ferrous (Fe 2+ ) state using structural biology techniques at room temperature and provide a plausible mechanism for FutA as a bifunctional redox state sensing protein.
Publisher: Informa UK Limited
Date: 10-2005
Publisher: Elsevier BV
Date: 03-2003
Location: United Kingdom of Great Britain and Northern Ireland
Location: United Kingdom of Great Britain and Northern Ireland
Location: United Kingdom of Great Britain and Northern Ireland
Location: United Kingdom of Great Britain and Northern Ireland
No related grants have been discovered for Simon Coles.