School of Chemistry journal papers published during 2011 (to date)

S. Bonham, L. O’Donovan, M. P. Carty, F. Aldabbagh, First synthesis of an aziridinyl fused pyrrolo[1,2-a]benzimidazole and toxicity evaluation towards normal and breast cancer cell lines, Organic and Biomolecular Chemistry, 2011, 9, 6700-6706. DOI: 10.1039/C1OB05694H. DOI Link

E. Joyce, P. McArdle, F.Aldabbagh, Acetic anhydride generated imidazolium ylide in ring closures onto carboxylic acids; part of the synthesis of new potential bioreductive antitumor agents. Synlett, 2011, 1097-1100. DOI Link

Y. Sugihara, P. O’Connor, P. B. Zetterlund, F. Aldabbagh, Chain transfer to solvent in the radical polymerization of N-isopropylacrylamide. Journal of Polymer Science, Part A: Polymer Chemistry, 2011, 49, 1856-1864. DOI Link

P. O’Connor, P. B. Zetterlund, F. Aldabbagh, Nitroxide-mediated stabilizer-free inverse suspension polymerization of N-isopropylacrylamide in supercritical carbon dioxide, Journal of Polymer Science, Part A: Polymer Chemistry, 2011, 49, 1719-1723. DOI Link

M. E. Nash, W. M. Carroll, N. Nikoloska, R. Yang, C. O'Connell, A. V. Gorelov, P. Dockery, C. Liptrot, F. M.  Lyng, A. Garcia, A., Y. V. Rochev.   ACS applied materials & interfaces, 2011, 3(6), 1980-1990. 

Alexander J. C, Pandit A, Bao G, Connolly D, Rochev Y. A, Monitoring mRNA in living cells in a 3D in vitro model using TAT-peptide linked molecular beacons, Lab Chip. 2011, 11(22), 3908-14. DOI Link  

P. B. Crowley, E. Chow, T. Papkovskaia. Protein interactions in the Escherichia coli cytosol: An impediment to in-cell NMR Spectroscopy. ChemBioChem. 2011, 12, 1043-1048. DOI Link

C-W. Zhou, J. M. Simmie and H. J. Curran. Ab initio and kinetic study of the reaction of ketones with OH for T="500-2,000" K. Part I: hydrogen-abstraction from H3CC(O)CH(3-x)CH 3, x="0-2" Phys. Chem. Chem. Phys. 2011, 13(23), 11175-11192.  DOI Link 

I. Gy. Zsély, T. Nagy, J. M. Simmie and H. J. Curran. Reduction of a Detailed Kinetic Model for the Ignition of Methane/Propane Mixtures at Gas Turbine Conditions using Simulation Error Minimization Methods. Combustion and Flame. 2011, 158(8), 1469-1479.   DOILink.

W. Lowry, J. de Vries, M. Krejci, E. Petersen, Z. Serinyel, W. Metcalfe, H. J. Curran and G. Bourque. Laminar Flame Speed Measurements and Modeling of Pure Alkanes and Alkane Blends at Elevated Pressures. Journal of Engineering for Gas Turbines and Power-Transactions of the ASME. 2011, 133(9), 091501. DOI Link 

K. Yasunaga, J. M. Simmie, H. J. Curran, T. Koike, O. Takahashi, Y. Kuraguchi and Y. Hidaka. Detailed Chemical Kinetic Mechanisms of Ethyl Methyl, Methyl tert-Butyl, and Ethyl tert-Butyl Ethers: The Importance of Unimolecular Elimination Reactions. Combustion and Flame. 2011, 158(6) 1032–1036.  DOI Link 

C. K. Westbrook, C. V. Naik, O. Herbinet, W. J. Pitz, M. Mehl, S. M. Sarathy and H. J. Curran. Detailed Chemical Kinetic Reaction Mechanisms for Soy and Rapeseed Biodiesel Fuels. Combustion and Flame. 2011, 158(4) 742–755. DOI Link 

Chong-Wen Zhou, John. M. Simmie and H. J. Curran. Rate Constants for Hydrogen-Abstraction by OH from n-Butanol. Combustion and Flame, 2011, 158(4) 726–731. DOI Link

J. de Vries, W. B. Lowry, Z. Serinyel, H. J. Curran, E. L. Petersen. Laminar Flame Speed Measurements of Dimethyl Ether in Air at Pressures up to 10 atm. Fuel. 2011, 90(1) 331–338.  DOI Link 

W. B. Lowry, Z. Serinyel, M. C. Krejci, H. J. Curran, G. Bourque and E. L. Petersen. Effect of Methane–Dimethyl Ether Fuel Blends on Flame Stability, Laminar Flame Speed, and Markstein Length. Proceedings of the Combustion Institute. 2011, 33, 929–937. DOI Link

M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy and H. J. Curran. Autoignition Behaviour of Unsaturated Hydrocarbons in the Low and High Temperature Regions. Proceedings of the Combustion Institute. 2011, 201–208.  DOI Link 

M. Mehl, W. J. Pitz, C. K. Westbrook and H. J. Curran. Kinetic Modelling of Gasoline Surrogate Components and Mixtures under Engine Conditions. Proceedings of the Combustion Institute. 2011, 33, 193–200. DOI Link

C. K. Westbrook, W. J. Pitz, M. Mehl and H. J. Curran. Detailed Chemical Kinetic Reaction Mechanisms for Primary Reference Fuels for Diesel Cetane Number and Spark-ignition Octane Number. Proceedings of the Combustion Institute. 2011, 33, 185–192. DOI Link

E. Erdtman, E. A. C. Bushnell, J. W. Gauld and L. A. Eriksson. Computational Studies On Schiff Base Formation: Implications For The Catalytic Mechanism Of Porphobilinogen Synthase. Comp Theory Chem, 2011, 963(2-3), 479-489.  

D.V. Jarikote, W. Li, T. Jiang, L. A. Eriksson and P. V. Murphy. Towards Econimycin Mimetics via Grafting Quinoxaline Residues on Glycophane Scaffolds. Bioorgan. Med. Chem., 2011, 19(2), 826-35. DOI Link

L. Gao, Y. Tu, P. Wegmans, S. Wingren and L. A. Eriksson, Conformational Change Required for Anti-Cancer Drug Tamoxifen to Bind to Estrogen Receptor a. J. Chem. Inf. Model., 2011. 51(2), 306–314. DOI Link

B. Tian and L. A. Eriksson, Structural changes to Listeria Monocytogenes Sortase A provides a key to understanding the catalytic mechanism. Proteins. 2011, 79(5), 1564-1572. DOI Link

M. Ristilä, H. Strid, L. A. Eriksson, Å. Strid, H. Sävenstrand. The role of the pyridoxine (vitamin B6) biosynthesis enzyme PDX1 in ultraviolet-B radiation responses in plants. Plant Physiol Biochem. 2011, 49(3), 284-292. DOI Link

E. S. E. Eriksson and L. A. Eriksson. Properties and Permeability of Hypericin Derivatives in Cholesterol Containing Lipid Membranes; A Theoretical Study. J . Chem. Theory Comput., 2011, 7(3), 560–574. DOI Link

M. Wu, E. Grahn, L. A. Eriksson, A. Strid. Computational Evidence for the Role of Arabidopsis thaliana UVR8 as UV-B Photoreceptor and Identification of Its Chromophore Amino Acids.  J. Chem. Inf. Model. 2011, in press.  DOI Link

Wu, M., Xu, Q., Strid, A., Martell, J. M., Eriksson, L. A. Theoretical study of pyridoxine (Vitamin B6) photolysis. Journal of Physical Chemistry A. 2011, 115(46), 13556-13563.

Tian, B.-X., Eriksson, L. A. Catalytic mechanism and roles of Arg197 and Thr183 in the staphylococcus aureus sortase A enzyme. Journal of Physical Chemistry B. 2011, 115(44), 13003-13011.

Penketh, P. G., Baumann, R. P., Shyam, K., Williamson, H. S., Ishiguro, K., Zhu, R., Eriksson, E. S. E., Eriksson, L. A., Sartorelli, A. C. 1,2-Bis(methylsulfonyl)-1-(2-chloroethyl)-2-[[1-(4-nitrophenyl)ethoxy]carbonyl]hydrazine (KS119): A Cytotoxic Prodrug with Two Stable Conformations Differing in Biological and Physical Properties. Chemical Biology and Drug Design. 2011, 78(4), 513-526.

Yang, Z. B., Eriksson, L. A., Zhang, R. B. A theoretical rationale for why azetidine has a faster rate of formation than oxetane in TC(6-4) photoproducts. Journal of Physical Chemistry B. 2011, 115(31), 9681-9686.

Eriksson E. S. E., Eriksson L. A. Computational design of chlorin based photosensitizers with enhanced absorption properties. Physical Chemistry Chemical Physics. 2011, 13(24), 11590-11596.

Wu M., Grahn E., Eriksson L. A., Strid A. Computational evidence for the role of Arabidopsis thaliana UVR8 as UV-B photoreceptor and identification of its chromophore amino acids. Journal of Chemical Information and Modeling. 2011, 51(6), 1287-1295.

Dos Santos D. J. V. A., Saenz-Mendez P., Eriksson L. A., Guedes R. C. Properties and behaviour of tetracyclic allopsoralen derivatives inside a DPPC lipid bilayer model. Physical Chemistry Chemical Physics. 2011, 13(21), 10174-10182.

Yang Z. B., Zhang R. B., Eriksson L. A. A triplet mechanism for the formation of thymine-thymine (6-4) dimers in UV-irradiated DNA. Physical Chemistry Chemical Physics. 2011, 13(19), 8961-8966.

Musa K. A. K., Palwai V. R., Eriksson L. A. New nonsteroidal anti-inflammatory molecules with reduced photodegradation side effects and enhanced COX-2 selectivity. International Journal of Quantum Chemistry. 2011, 111(6), 1184-1195.

Eriksson E. S. E., Eriksson L. A. Predictive power of long-range corrected functionals on the spectroscopic properties of tetrapyrrole derivatives for photodynamic therapy. Physical Chemistry Chemical Physics. 2011, 13(15), 7176-7186.

Bushnell E. A. C., Erdtman E., Llano J., Eriksson L. A., Gauld J. W. The first branching point in porphyrin biosynthesis: A systematic docking, molecular dynamics and quantum mechanical/molecular mechanical study of substrate binding and mechanism of uroporphyrinogen-III decarboxylase. Journal of Computational Chemistry. 2011, 32(5), 822-834.

Tian B., Strid A., Eriksson L. A. Catalytic roles of active-site residues in 2-methyl-3-hydroxypyridine-5- carboxylic acid oxygenase: An ONIOM/DFT study. Journal of Physical Chemistry B. 2011, 115(8), 1918-1926.

Gao L., Tu Y., Wegman P., Wingren S., Eriksson L. A. Conformational enantiomerization and estrogen receptor α binding of anti-cancer drug tamoxifen and its derivatives. Journal of Chemical Information and Modeling. 2011, 51(2), 306-314.

R. M. Henry, D. Caplan, E. Fadda and R. Pomes. Molecular Basis of Proton Uptake in Single and Double Mutants of Cytochrome c Oxidase. J. Phys.: Condens. Matter. 2011, 23, 234102. DOI Link

E. Fadda and R. Pomes. On the molecular basis of Uracil recognition in DNA: Comparative study of T-A versus U-A structure, dynamics and open base pair kinetics. Nucleic Acids Research, 2011, 39(2), 767-780. DOI Link

N. W. A. Geraghty, P. McArdle, L. M. A. Mullen. Cyclopropanespiro-β-lactones derived from 4-[(Z)-ethylidene]-3- methyloxetan-2-one: Diastereoselective formation and rearrangement reactions., Tetrahedron., 2011, 67(19), 3546-3552.

Bradley S. A., Bresnan B. J., Draper S. M., Geraghty N. W. A., Jeffares M., McCabe T., McMurry T.B.H., O'Brien J.E. Photochemical [2 + 2] cycloaddition reactions of 6-alkenyl-3- phenylcyclohex-2-en-1-ones: Using biradical conformation control to account for exceptions to the "rule of five". Organic and Biomolecular Chemistry. 2011, 9(8), 2959-2968.

Byrne, L. A; Hynes, M. J; Connolly, C D; Murphy, R. A. Analytical determination of apparent stability constants using a copper ion selective electrode. Journal of Inorganic Biochemistry, 2011, 105(12), 1656.  

R. Inglis, E. Houton, J. Liu, A. Prescimone, J. Cano, S. Piligkos, S. Hill, L. F. Jones, E. K. Brechin., Accidentally on purpose: Construction of a ferromagnetic, oxime based [Mn(III)2] dimer. Dalton Trans., 2011, DOI Link.

N. Berg and L. F. Jones, A Series of Alternating Na+ / M3+ (M = Mn, Fe) Covalent and Ionic Chains. CrystEngComm., 2011, 13(17), 5510-5518.  DOI Link.  

P. Tonda-Mikiela, A. Habrioux, S. Boland, K. Servat, S. Tingry, P. Kavanagh, T. W. Napporn, D. Leech, K. Boniface Kokoh. Oxygen Electroreduction Catalyzed by Bilirubin Oxidase Does Not Release Hydrogen Peroxide. Electrocatal. 2011, 2, 268-272.   DOI Link.

D. J. Garrett, P. Jenkins, M. I. J. Polson, D. Leech, K. H. R. Baronian and A. J. Downard. Diazonium salt derivatives of osmium bipyridine complexes: Electrochemical grafting and characterisation of modified surfaces. Electrochimica Acta, 2011, 56(5), 2213-2220. DOI Link

F. J. Rawson, D. J. Garrett, D. Leech, A. J. Downard, K. H. R. Baronian. Electron transfer from Proteus vulgaris to a covalently assembled, single walled carbon nanotube electrode functionalised with osmium bipyridine complex: Application to a whole cell biosensor. Biosensors and Bioelectron. 2011, 26, 2383–2389. DOI Link

T. Catal, P. Kavanagh, V. O’Flaherty, D. Leech. Generation of electricity in microbial fuel cells at sub-ambient temperatures. J. Power Sources, 2011, 196, 2676–2681. DOI Link

K. Katuri, M. L. Ferrer, M. C. Gutierrez, R. Jimenez, F. del Monte, D. Leech. Three dimensional microchanelled electrodes in flow-through configuration for bioanode formation and current generation. Energy Environ. Sci., 2011, 4, 4201-4210. DOI Link.  

R. Sengaraj, V. Mani, P. Kavanagh, J. Rusling, D. Leech. A membrane-less enzymatic fuel cell with layer-by-layer assembly of redox polymer and enzyme over graphite electrodes. Chem. Commun., 2011, 47, 11861-11863. DOI Link.

R. Sengaraj, P. Kavanagh, D. Leech. A comparison of redox polymer and enzyme co-immobilisation on carbon electrodes to provide membrane-less glucose / O2 enzymatic fuel cells with improved power output and stability. Biosensors and Bioelectron., 2011, 30, 294-299. DOI Link.

P. Kavanagh, D. Leech. Enzymatic Fuel Cells. Bioelectrochemistry: Fundamentals, Applications and Recent Developments. (R. Alkire, D. Kolb, J. Lipkowski (Eds.)) Wiley Publishing Group. Chapter 5, pp 291-261. DOI Link.  

T. Catal, D. Cysneiros, V. O’Flaherty, D. Leech. Electricity generation in single-chamber microbial fuel cells using a carbon source sampled from anaerobic reactors utilizing grass silage. Bioresource Technol., 2011, 102, 404–410. DOI Link

Karpinska J., Erxleben A., McArdle P. 17-hydroxy-17-methylandrostano[3,2-c]pyrazole, Stanozolol: The crystal structures of polymorphs 1 and 2 and 10 solvates. Cryst. Growth and Design. 2011, 11(7), 2829-2838.

Biological study of a somatostatin mimetic based on the 1-deoxynojrimycin scaffold, Yunxue Zhao, Min Liu, Vincent Chagnault, Juying Wang, Xiumei Zhang and Paul V. Murphy, Bioorganic and Medicinal Chemistry Letters, 2011, 15, 824-8 http://dx.doi.org/10.1016/j.bmcl.2010.11.088.

 Isosteric Replacement of the Z-Enone with Haloethyl ketone and E-Enone groups in a Resorcylic Acid Lactone Series: Synthesis and Biological Evaluation. Carmela Napolitano, Alessandro Natoni, Corrado Santocanale, Lasse Evensen, James B. Lorens, Paul V. Murphy, Bioorganic and Medicinal Chemistry Letters, 2011, 21, 1167-70. http://dx.doi.org/10.1016/j.bmcl.2010.12.100.

Synthesis of -S-glycosphingolipids Based on Uronic Acids, Ciaran O’Reilly and Paul V. Murphy, Organic Letters, 2011, 13, 5168–5171, http://pubs.acs.org/doi/full/10.1021/ol202042h.

Synthesis of a benzomacrolactone based somatostatin mimetic. Jian Zhou, Marie-Christine Matos and Paul V. Murphy, Organic Letters, 2011, 13, 5716–5719. http://dx.doi.org/10.1021/ol202528k.

Synthesis of 1-Deoxynojirimycin Derivatives from L-Sorbose via Wittig reactions. Colin O’ Brien and Paul V. Murphy (for a special issue associated with the European Young Investigator’s Workshop on "Carbohydrate Chemistry: From Synthesis to Applications" in Lyon, April 11-15, 2011), Journal of Carbohydrate Chemistry 2011, 30, 626-640.

Y. Zhao, M. Liu, V. Chagnault, J. Wang, X. Zhang and P. V. Murphy. Biological study of a somatostatin mimetic based on the 1-deoxynojrimycin scaffold. Bioorganic and Medicinal Chemistry Letters, 2011, 21(2), 824-828. DOI Link

Andre, S., Jarikote, D. V., Yan, D., Vincenz, L., Wang, G. -N., Kaltner, H., Murphy, P. V., Gabius, H.-J. Synthesis of bivalent lactosides and their activity as sensors for differences between lectins in inter- and intrafamily comparisons. Bioorganic and Medicinal Chemistry Letters. 2011, 22(1), 313-318.

Alexander, J.C., Pandit, A., Bao, G., Connolly, D., Rochev, Y. V.. Monitoring mRNA in living cells in a 3D in vitro model using TAT-peptide linked molecular beacons. Lab on a Chip - Miniaturisation for Chemistry and Biology. 2011, 11(22), 3908-3914.

McMahon, S.S., Nikolskaya, N., Choileáin, S.N., Hennessy, N., O'Brien, T., Strappe, P.M., Gorelov, A., Rochev, Y. V.  Thermosensitive hydrogel for prolonged delivery of lentiviral vector expressing neurotrophin-3 in vitro. Journal of Gene Medicine, 2011, 13(11), 591-601.

B. Li, P.W. Ryan, M. Shanahan, K.J. Leister, and A.G. Ryder. Fluorescence EEM Spectroscopy for Rapid Identification and Quality Evaluation of Cell Culture Media Components. Applied Spectroscopy, 2011, 65(11), 1240-1249. DOI: http://dx.doi.org/10.1366/11-06383.

P. Owens and A.G. Ryder. Low temperature Fluorescence Study of Crude Petroleum Oils. Energy & Fuels, 2011, 25(11),  5022-5032. DOI Link.

Hayes, C. A., Doohan, R., Kirkley, D., Leister, K., Harhen, B., Savage, A. V., Karlsson, N. G. Cross Validation of Liquid Chromatography-Mass Spectrometry and Lectin Array for Monitoring Glycosylation in Fed-Batch Glycoprotein Production. Molecular Biotechnology. 2011, DOI: 10.1007/s12033-011-9465-8.  

W. J. Spillane, S. Thea, G. Cevasco, M. J. Hynes, C. J. A. McCaw and N. P. Maguire, Mechanisms of Hydrolysis of Phenyl- and Benzyl 4-nitrophenyl-sulfamate Esters, Org. Biomol. Chem., 2011, 523-530. DOI Link

R. Ju, M. Tessier, L. Olliff, R. J. Woods, A. Summers, Y. Geng. Supramolecular Dendrimer Capsules by Cooperative Binding. Chem. Commun., 2011, 47, 267-270. DOI Link

R. Kadirvelraj, O. C. Grant, I. J Goldstein, H. C Winter, H. Tateno, E. Fadda, R. J. Woods. Structure and Binding Analysis of Polyporus squamosus Lectin in Complex with the Neu5Ac{alpha}2-6Gal{beta}1-4GlcNAc Human-type Influenza Receptor. Glycobiology. 2011,   DOI Link

Foley, B.F., Tessier, M., Woods, R. J. Carbohydrate Force Fields. WIREs Computational Molecular Science. 2011, In press.

DeMarco, M.L., Woods, R. J. From Agonist to Antagonist: Structure and Dynamics of Innate Immune Glycoprotein MD-2 upon Recognition of Variably Acylated Bacterial Endotoxins. Molecular Immunology. 2011, 49, 124-133.

Fadda, E., Woods, R. J. On the role of water models in quantifying the standard binding free energy of highly conserved water molecules in proteins: the case of Concanavalin A. Journal of Chemical Theory and Computation. 2011, 15(16), 596-609.

T. P. Silverstein, The Nuts and Bolts of Michealis-Menten Enzyme Kinetics: Suggestions and Clarifications. J. Chem. Ed., 2011, 88(3), 279-281.

• Disclaimer
• Privacy
• Copyright
• Accessibility