Crystal Structure of a Hidden Protein, YcaC, a Putative Cysteine Hydrolase from Pseudomonas aeruginosa, with and without an Acrylamide Adduct

Grøftehauge, M.K.; Truan, D.; Vasil, A.; Denny, P.W.; Vasil, M.L.; Pohl, E.

doi:10.3390/ijms160715971

Optimization of the GAFF Force Field to Describe Liquid Crystal Molecules: The Path to a Dramatic Improvement in Transition Temperature Predictions (2015)
Journal Article
Boyd, N. J., & Wilson, M. R. (2015). Optimization of the GAFF Force Field to Describe Liquid Crystal Molecules: The Path to a Dramatic Improvement in Transition Temperature Predictions. Physical Chemistry Chemical Physics, 17(38), 24851-24865. https://doi.org/10.1039/c5cp03702f

The physical properties and phase transitions of thermotropic liquid crystals are highly sensitive to small changes in chemical structure. However, these changes are challenging to model, as both the phase diagram and mesophase properties obtained fr... Read More about Optimization of the GAFF Force Field to Describe Liquid Crystal Molecules: The Path to a Dramatic Improvement in Transition Temperature Predictions.

The problems associated with sour gas in the oilfield industry and their solutions (2015)
Journal Article
Goodwin, M. J., Musa, O. M., & Steed, J. W. (2015). The problems associated with sour gas in the oilfield industry and their solutions. Energy and Fuels, 29(8), 4667-4682. https://doi.org/10.1021/acs.energyfuels.5b00952

Fossil fuels are still a necessary and important part of modern living, keeping cars running and houses heated for example. As demands have risen and reservoirs of oil and natural gas have depleted, it has become increasingly more important to tap in... Read More about The problems associated with sour gas in the oilfield industry and their solutions.

Zinc-Catalyzed Dual C–X and C–H Borylation of Aryl Halides (2015)
Journal Article
Bose, S. K., Deißenberger, A., Eichhorn, A., Steel, P. G., Lin, Z., & Marder, T. B. (2015). Zinc-Catalyzed Dual C–X and C–H Borylation of Aryl Halides. Angewandte Chemie International Edition, 54(40), 11843-11847. https://doi.org/10.1002/anie.201505603

A zinc-catalyzed combined C[BOND]X and C[BOND]H borylation of aryl halides using B2pin2 (pin=OCMe2CMe2O) to produce the corresponding 1,2-diborylarenes under mild conditions was developed. Catalytic C[BOND]H bond activation occurs ortho to the halide... Read More about Zinc-Catalyzed Dual C–X and C–H Borylation of Aryl Halides.

Electrochemically addressable trisradical rotaxanes organized within a metal–organic framework (2015)
Journal Article
McGonigal, P., Deria, P., Hod, I., Moghadam, P., Avestro, A., Horwitz, N., …Stoddart, J. (2015). Electrochemically addressable trisradical rotaxanes organized within a metal–organic framework. Proceedings of the National Academy of Sciences, 112(36), 11161-11168. https://doi.org/10.1073/pnas.1514485112

The organization of trisradical rotaxanes within the channels of a Zr6-based metal–organic framework (NU-1000) has been achieved postsynthetically by solvent-assisted ligand incorporation. Robust ZrIV–carboxylate bonds are forged between the Zr clust... Read More about Electrochemically addressable trisradical rotaxanes organized within a metal–organic framework.

Arylsilanes and siloxanes as optoelectronic materials for organic light-emitting diodes (OLEDs) (2015)
Journal Article
Sun, D., Ren, Z., Bryce, M. R., & Yan, S. (2015). Arylsilanes and siloxanes as optoelectronic materials for organic light-emitting diodes (OLEDs). Journal of Materials Chemistry C Materials for optical and electronic devices, 3(37), 9496-9508. https://doi.org/10.1039/c5tc01638j

Organic light emitting diodes (OLEDs) are currently receiving much attention for applications in new generation full-colour flat-panel and flexible displays and as sources for low energy solid-state lighting. Arylsilanes and siloxanes have been exten... Read More about Arylsilanes and siloxanes as optoelectronic materials for organic light-emitting diodes (OLEDs).

Elucidating the origins of phase transformation hysteresis during electrochemical cycling of Li-Sb electrodes (2015)
Journal Article
Chang, D., Huo, H., Johnston, K. E., Ménétrier, M., Monconduit, L., Grey, C. P., & Van der Ven, A. (2015). Elucidating the origins of phase transformation hysteresis during electrochemical cycling of Li-Sb electrodes. Journal of Materials Chemistry A: materials for energy and sustainability, 3(37), 18928-18943. https://doi.org/10.1039/c5ta06183k

We investigate the origins of phase transformation hysteresis in electrodes of Li-ion batteries, focusing on the alloying reaction of Li with Sb. Electrochemical measurements confirm that the reaction path followed during Li insertion into Sb electro... Read More about Elucidating the origins of phase transformation hysteresis during electrochemical cycling of Li-Sb electrodes.

Efficient water-soluble drag reducing star polymers with improved mechanical stability (2015)
Journal Article
Cole, D., Khosravi, E., & Musa, O. (2016). Efficient water-soluble drag reducing star polymers with improved mechanical stability. Journal of Polymer Science Part A: Polymer Chemistry, 54(3), 335-344. https://doi.org/10.1002/pola.27779

We describe here the first example of the synthesis of 4-arm star poly(acrylic acid) for use as a water-soluble drag reducing agent, by applying Cu(0)-mediated polymerization technique. High molecular weight 4-arm star poly(tert-butyl acrylate) (Mn =... Read More about Efficient water-soluble drag reducing star polymers with improved mechanical stability.

Controlled intracellular generation of reactive oxygen species in human mesenchymal stem cells using porphyrin conjugated nanoparticles (2015)
Journal Article
Lavado, A., Chauhan, V., Zen, A., Giuntini, F., Jones, D., Boyle, R., …Aylott, J. (2015). Controlled intracellular generation of reactive oxygen species in human mesenchymal stem cells using porphyrin conjugated nanoparticles. Nanoscale, 7(34), 14525-14531. https://doi.org/10.1039/c5nr00795j

Nanoparticles capable of generating controlled amounts of intracellular reactive oxygen species (ROS), that advance the study of oxidative stress and cellular communication, were synthesized by functionalizing polyacrylamide nanoparticles with zinc(I... Read More about Controlled intracellular generation of reactive oxygen species in human mesenchymal stem cells using porphyrin conjugated nanoparticles.

The Use of Gases in Flow Synthesis (2015)
Journal Article
Mallia, C., & Baxendale, I. (2016). The Use of Gases in Flow Synthesis. Organic Process Research and Development, 20(2), 327-360. https://doi.org/10.1021/acs.oprd.5b00222

This review will highlight the potential benefits that can be leveraged by using flow chemistry to allow a safer and more efficient way of using gases in research. An overview of the different approaches used to introduce gases into flow reactors is... Read More about The Use of Gases in Flow Synthesis.

Fluorescent carbon dot–molecular salt hydrogels (2015)
Journal Article
Cayuela, A., Kennedy, S. R., Soriano, M. L., Valcárcel, M., & Steed, J. W. (2015). Fluorescent carbon dot–molecular salt hydrogels. Chemical Science, 6(11), 6139-6146. https://doi.org/10.1039/c5sc01859e

The incorporation of functionalised carbon nanodots within a novel low molecular weight salt hydrogel derived from 5-aminosalicylic acid is reported. The carbon dots result in markedly enhanced gelation properties, while inclusion within the hydropho... Read More about Fluorescent carbon dot–molecular salt hydrogels.

Design strategies for self-assembly of discrete targets (2015)
Journal Article
Madge, J., & Miller, M. A. (2015). Design strategies for self-assembly of discrete targets. The Journal of Chemical Physics, 143(4), Article 044905. https://doi.org/10.1063/1.4927671

Both biological and artificial self-assembly processes can take place by a range of different schemes, from the successive addition of identical building blocks to hierarchical sequences of intermediates, all the way to the fully addressable limit in... Read More about Design strategies for self-assembly of discrete targets.

Spectroscopic and Crystal Field Consequences of Fluoride Binding by [Yb⋅DTMA](3+) in Aqueous Solution (2015)
Journal Article
Blackburn, O., Chilton, N., Keller, K., Tait, C., Myers, W., McInnes, E., …Faulkner, S. (2015). Spectroscopic and Crystal Field Consequences of Fluoride Binding by [Yb⋅DTMA](3+) in Aqueous Solution. Angewandte Chemie International Edition, 54(37), 10783-10786. https://doi.org/10.1002/anie.201503421

Yb⋅DTMA forms a ternary complex with fluoride in aqueous solution by displacement of a bound solvent molecule from the lanthanide ion. [Yb⋅DTMA⋅F]2+ and [Yb⋅DTMA⋅OH2]3+ are in slow exchange on the relevant NMR timescale (<2000 s−1), and profound diff...

Heck-Mizoroki Coupling of Vinyliodide and Applications in The Synthesis of Dienes and Trienes (2015)
Journal Article
Whiting, A., Madden, K. S., David, S., & Knowles, J. P. (2015). Heck-Mizoroki Coupling of Vinyliodide and Applications in The Synthesis of Dienes and Trienes. Chemical Communications, 51(57), 11409-11412. https://doi.org/10.1039/c5cc03273c

Vinyliodide reacts chemoselectively under Heck-Mizoroki conditions with terminal alkenes, including vinylboronate esters, to give dienes. The resulting dienylboronates undergo Suzuki-Miyaura coupling with aryl, heteroaryl and alkenyl halides to acces... Read More about Heck-Mizoroki Coupling of Vinyliodide and Applications in The Synthesis of Dienes and Trienes.

Towards a Mechanistic Understanding of Carbon Stabilization in Manganese Oxides (2015)
Journal Article
Johnson, K., Purvis, G., Lopez-Capel, E., Peacock, C., Gray, N., Wagner, T., …Greenwell, C. (2015). Towards a Mechanistic Understanding of Carbon Stabilization in Manganese Oxides. Nature Communications, 6, Article 7628. https://doi.org/10.1038/ncomms8628

Minerals stabilize organic carbon (OC) in sediments, thereby directly affecting global climate at multiple scales, but how they do it is far from understood. Here we show that manganese oxide (Mn oxide) in a water treatment works filter bed traps dis... Read More about Towards a Mechanistic Understanding of Carbon Stabilization in Manganese Oxides.

Axial fluoride binding by lanthanide DTMA complexes alters the local crystal field, resulting in dramatic spectroscopic changes (2015)
Journal Article
Blackburn, O., Kenwright, A., Beer, P., & Faulkner, S. (2015). Axial fluoride binding by lanthanide DTMA complexes alters the local crystal field, resulting in dramatic spectroscopic changes. Dalton Transactions, 44(45), 19509-19517. https://doi.org/10.1039/c5dt02398j

Addition of fluoride to aqueous solutions of lanthanide complexes of DTMA results in the formation of ternary complexes of the form [F·Ln·DTMA]2+ in which an axial solvent molecule is displaced by fluoride. [F·Ln·DTMA]2+ and [H2O·Ln·DTMA]3+ are in ex... Read More about Axial fluoride binding by lanthanide DTMA complexes alters the local crystal field, resulting in dramatic spectroscopic changes.

The synthesis of active pharmaceutical ingredients (APIs) using continuous flow chemistry (2015)
Journal Article
Baumann, M., & Baxendale, I. (2015). The synthesis of active pharmaceutical ingredients (APIs) using continuous flow chemistry. Beilstein Journal of Organic Chemistry, 2015(11), 1194-1219. https://doi.org/10.3762/bjoc.11.134

The implementation of continuous flow processing as a key enabling technology has transformed the way we conduct chemistry and has expanded our synthetic capabilities. As a result many new preparative routes have been designed towards commercially re... Read More about The synthesis of active pharmaceutical ingredients (APIs) using continuous flow chemistry.

The role of protein-ligand contacts in allosteric regulation of the Escherichia coli Catabolite Activator Protein (2015)
Journal Article
Townsend, P., Rodgers, T., Glover, L., Korhonen, H., Richards, S., Colwell, L., …Cann, M. (2015). The role of protein-ligand contacts in allosteric regulation of the Escherichia coli Catabolite Activator Protein. Journal of Biological Chemistry, 290(36), 22225-22235. https://doi.org/10.1074/jbc.m115.669267

Allostery is a fundamental process by which ligand binding to a protein alters its activity at a distant site. Both experimental and theoretical evidence demonstrate that allostery can be communicated through altered slow relaxation protein dynamics... Read More about The role of protein-ligand contacts in allosteric regulation of the Escherichia coli Catabolite Activator Protein.

Low-melting molecular complexes: Part VII. 2,3-, 2,5- and 3,4-hexanediones and their molecular complexes with chloroform (2015)
Journal Article
Yufit, D., & Fox, M. (2016). Low-melting molecular complexes: Part VII. 2,3-, 2,5- and 3,4-hexanediones and their molecular complexes with chloroform. Structural Chemistry, 27(1), 9-15. https://doi.org/10.1007/s11224-015-0620-x

Crystals of three isomeric 2,3-, 2,5- and 3,4-hexanediones 1–3 and of molecular complexes (1:2) of 2 and 3 with chloroform (4 and 5) were grown by in situ cryocrystallisation and characterised by single-crystal X-ray crystallography. The intermolecul... Read More about Low-melting molecular complexes: Part VII. 2,3-, 2,5- and 3,4-hexanediones and their molecular complexes with chloroform.

Direct catalytic asymmetric doubly vinylogous Michael addition of α,β-unsaturated γ-butyrolactams to dienones (2015)
Journal Article
Gu, X., Guo, T., Dai, Y., Franchino, A., Fei, J., Zou, C., …Ye∗, J. (2015). Direct catalytic asymmetric doubly vinylogous Michael addition of α,β-unsaturated γ-butyrolactams to dienones. Angewandte Chemie International Edition, 54, https://doi.org/10.1002/anie.201504276

Crystal Structure of a Hidden Protein, YcaC, a Putative Cysteine Hydrolase from Pseudomonas aeruginosa, with and without an Acrylamide Adduct (2015)
Journal Article
Grøftehauge, M., Truan, D., Vasil, A., Denny, P., Vasil, M., & Pohl, E. (2015). Crystal Structure of a Hidden Protein, YcaC, a Putative Cysteine Hydrolase from Pseudomonas aeruginosa, with and without an Acrylamide Adduct. International Journal of Molecular Sciences, 16(7), 15971-15984. https://doi.org/10.3390/ijms160715971

As part of the ongoing effort to functionally and structurally characterize virulence factors in the opportunistic pathogen Pseudomonas aeruginosa, we determined the crystal structure of YcaC co-purified with the target protein at resolutions of 2.34... Read More about Crystal Structure of a Hidden Protein, YcaC, a Putative Cysteine Hydrolase from Pseudomonas aeruginosa, with and without an Acrylamide Adduct.

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