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Effect of kaolin pre-treatment method and NaOH levels on the structure and properties of kaolin-derived faujasite zeolites (2021)
Journal Article
Otieno, S., Kowenje, C., Kengara, F., & Mokaya, R. (2021). Effect of kaolin pre-treatment method and NaOH levels on the structure and properties of kaolin-derived faujasite zeolites. Materials Advances, 2(18), 5997-6010. https://doi.org/10.1039/d1ma00449b

Fusion with NaOH is considered effective in the conversion of kaolin to soluble aluminosilicates. However, to date, there is no consistency in the nature and type of zeolite structures prepared from kaolin via this approach, suggesting a lack of clar... Read More about Effect of kaolin pre-treatment method and NaOH levels on the structure and properties of kaolin-derived faujasite zeolites.

Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental–theoretical study (2021)
Journal Article
Patanen, M., Abid, A. R., Pratt, S. T., Kivimäki, A., Trofimov, A. B., Skitnevskaya, A. D., …Holland, D. M. P. (2021). Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental–theoretical study. Journal of Chemical Physics, 155(5), Article 054304. https://doi.org/10.1063/5.0058983

Linearly polarized synchrotron radiation has been used to record polarization dependent valence shell photoelectron spectra of imidazole in the photon energy range 21-100eV. These have allowed the photoelectron angular distributions, as characterized... Read More about Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental–theoretical study.

Structural variation of protein-ligand complexes of the first bromodomain of BRD4 (2021)
Journal Article
Guest, E. E., Pickett, S. D., & Hirst, J. D. (2021). Structural variation of protein-ligand complexes of the first bromodomain of BRD4. Organic and Biomolecular Chemistry, 19(25), 5632-5641. https://doi.org/10.1039/d1ob00658d

The bromodomain-containing protein 4 (BRD4), a member of the bromodomain and extra-terminal domain (BET) family, plays a key role in several diseases, especially cancers. With increased interest in BRD4 as a therapeutic target, many X-ray crystal str... Read More about Structural variation of protein-ligand complexes of the first bromodomain of BRD4.

A Co-Crystallised Cobalt(II) Cluster of Pyridinedicarboxylic Acid (PDC) as a Luminescent Material for Selective Sensing of Methanol (2021)
Journal Article
Olayemi, V. T., Tella, A. C., Adekola, F. A., Clayton, H. S., Oladipo, A. C., Mehlana, G., …Mokaya, R. (2021). A Co-Crystallised Cobalt(II) Cluster of Pyridinedicarboxylic Acid (PDC) as a Luminescent Material for Selective Sensing of Methanol. Journal of Fluorescence, 31(4), 1177-1190. https://doi.org/10.1007/s10895-021-02746-9

A luminescent Cobalt(II) co-crystal [Co13(PDC)16(H2O)24.7H2O] 1 (where H2PDC = 2,6-pyridinedicarboxylic acid) have been prepared by oven-heating and slow evaporation of solvent. Single crystal X-ray diffraction (SCXRD) analysis revealed that 1 is a m... Read More about A Co-Crystallised Cobalt(II) Cluster of Pyridinedicarboxylic Acid (PDC) as a Luminescent Material for Selective Sensing of Methanol.

Quantitative Bioreactor Monitoring of Intracellular Bacterial Metabolites in Clostridium autoethanogenum Using Liquid Chromatography–Isotope Dilution Mass Spectrometry (2021)
Journal Article
Safo, L., Abdelrazig, S., Grosse-Honebrink, A., Millat, T., Henstra, A. M., Norman, R., …Barrett, D. A. (2021). Quantitative Bioreactor Monitoring of Intracellular Bacterial Metabolites in Clostridium autoethanogenum Using Liquid Chromatography–Isotope Dilution Mass Spectrometry. ACS Omega, 6, 13518-13526. https://doi.org/10.1021/acsomega.0c05588

We report a liquid chromatography–isotope dilution mass spectrometry method for the simultaneous quantification of 131 intracellular bacterial metabolites of Clostridium autoethanogenum. A comprehensive mixture of uniformly 13C-labeled internal stand... Read More about Quantitative Bioreactor Monitoring of Intracellular Bacterial Metabolites in Clostridium autoethanogenum Using Liquid Chromatography–Isotope Dilution Mass Spectrometry.

An imidazolium-based supramolecular gelator enhancing interlayer adhesion in 3D printed dual network hydrogels (2021)
Journal Article
Zhou, Z., Samperi, M., Santu, L., Dizon, G., Aboarkaba, S., Limón, D., …Wildman, R. (2021). An imidazolium-based supramolecular gelator enhancing interlayer adhesion in 3D printed dual network hydrogels. Materials and Design, 206, Article 109792. https://doi.org/10.1016/j.matdes.2021.109792

The variety of UV-curable monomers for 3D printing is limited by a requirement for rapid curing after each sweep depositing a layer. This study proposes to trigger supramolecular self-assembly during the process by a gemini imidazolium-based low-mole... Read More about An imidazolium-based supramolecular gelator enhancing interlayer adhesion in 3D printed dual network hydrogels.

Efficient Amino Donor Recycling in Amination Reactions: Development of a New Alanine Dehydrogenase in Continuous Flow and Dialysis Membrane Reactors (2021)
Journal Article
Roura Padrosa, D., Nisar, Z., & Paradisi, F. (2021). Efficient Amino Donor Recycling in Amination Reactions: Development of a New Alanine Dehydrogenase in Continuous Flow and Dialysis Membrane Reactors. Catalysts, 11(4), Article 520. https://doi.org/10.3390/catal11040520

Transaminases have arisen as one of the main biocatalysts for amine production but despite their many advantages, their stability is still a concern for widespread application. One of the reasons for their instability is the need to use an excess of... Read More about Efficient Amino Donor Recycling in Amination Reactions: Development of a New Alanine Dehydrogenase in Continuous Flow and Dialysis Membrane Reactors.

Two chemically distinct root lignin barriers control solute and water balance (2021)
Journal Article
Reyt, G., Ramakrishna, P., Salas-González, I., Fujita, S., Love, A., Tiemessen, D., …Salt, D. E. (2021). Two chemically distinct root lignin barriers control solute and water balance. Nature Communications, 12(1), Article 2320. https://doi.org/10.1038/s41467-021-22550-0

Lignin is a complex polymer deposited in the cell wall of specialised plant cells, where it provides essential cellular functions. Plants coordinate timing, location, abundance and composition of lignin deposition in response to endogenous and exogen... Read More about Two chemically distinct root lignin barriers control solute and water balance.

Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods (2021)
Journal Article
Wibowo, M., Irons, T. J. P., & Teale, A. M. (2021). Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods. Journal of Chemical Theory and Computation, 17(4), 2137-2165. https://doi.org/10.1021/acs.jctc.0c01269

An implementation of real-time time-dependent Hartree-Fock (RT-TDHF) and current-density-functional theory (RT-TDCDFT) for molecules in strong uniform magnetic fields is presented. In contrast to earlier implementations, the present work enables the... Read More about Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods.

Optimizing Molecular Geometries in Strong Magnetic Fields (2021)
Journal Article
Irons, T. J. P., David, G., & Teale, A. M. (2021). Optimizing Molecular Geometries in Strong Magnetic Fields. Journal of Chemical Theory and Computation, 17(4), 2166–2185. https://doi.org/10.1021/acs.jctc.0c01297

An efficient implementation of geometrical derivatives at the Hartree-Fock (HF) and current-density-functional theory (CDFT) levels is presented for the study of molecular structure in strong magnetic fields. The required integral derivatives are con... Read More about Optimizing Molecular Geometries in Strong Magnetic Fields.

Ionic Liquids-Cobalt(II) Thermochromic Complexes: How the Structure Tunability Affects "self-Contained" Systems (2021)
Journal Article
Billeci, F., Gunaratne, H. Q., Licence, P., Seddon, K. R., Plechkova, N. V., & D'Anna, F. (2021). Ionic Liquids-Cobalt(II) Thermochromic Complexes: How the Structure Tunability Affects "self-Contained" Systems. ACS Sustainable Chemistry and Engineering, 9(11), 4064-4075. https://doi.org/10.1021/acssuschemeng.0c08586

With the aim of obtaining thermochromic systems with potential applications in solar energy storage, we evaluated the behavior of some sugar-based ionic liquids (ILs)-Co(NTf2)2 complexes, in IL solution, as a function of temperature. Different struct... Read More about Ionic Liquids-Cobalt(II) Thermochromic Complexes: How the Structure Tunability Affects "self-Contained" Systems.

Thapsigargin Is a Broad-Spectrum Inhibitor of Major Human Respiratory Viruses: Coronavirus, Respiratory Syncytial Virus and Influenza A Virus (2021)
Journal Article
Al-Beltagi, S., Preda, C. A., Goulding, L. V., James, J., Pu, J., Skinner, P., …Chang, K. (2021). Thapsigargin Is a Broad-Spectrum Inhibitor of Major Human Respiratory Viruses: Coronavirus, Respiratory Syncytial Virus and Influenza A Virus. Viruses, 13(2), Article 234. https://doi.org/10.3390/v13020234

The long-term control strategy of SARS-CoV-2 and other major respiratory viruses needs to in-clude antivirals to treat acute infections, in addition to the judicious use of effective vaccines. Whilst COVID-19 vaccines are being rolled out for mass va... Read More about Thapsigargin Is a Broad-Spectrum Inhibitor of Major Human Respiratory Viruses: Coronavirus, Respiratory Syncytial Virus and Influenza A Virus.

Polymer pro-drug nanoparticles for sustained release of cytotoxic drugs evaluated in patient-derived glioblastoma cell lines and in situ gelling formulations (2021)
Journal Article
Vasey, C. E., Cavanagh, R. J., Taresco, V., Moloney, C., Smith, S., Rahman, R., & Alexander, C. (2021). Polymer pro-drug nanoparticles for sustained release of cytotoxic drugs evaluated in patient-derived glioblastoma cell lines and in situ gelling formulations. Pharmaceutics, 13(2), https://doi.org/10.3390/pharmaceutics13020208

Glioblastoma (GBM) is the most common, malignant and aggressive brain tumour in adults. Despite the use of multimodal treatments, involving surgery, followed by concomitant radiotherapy and chemotherapy, the median survival for patients remains less... Read More about Polymer pro-drug nanoparticles for sustained release of cytotoxic drugs evaluated in patient-derived glioblastoma cell lines and in situ gelling formulations.

Release of Soybean Isoflavones by Using a ?-Glucosidase from Alicyclobacillus herbarius (2020)
Journal Article
Delgado, L., Heckmann, C. M., Di Pisa, F., Gourlay, L., & Paradisi, F. (2021). Release of Soybean Isoflavones by Using a ?-Glucosidase from Alicyclobacillus herbarius. ChemBioChem, 22(7), 1223-1231. https://doi.org/10.1002/cbic.202000688

β-Glucosidases are used in the food industry to hydrolyse glycosidic bonds in complex sugars, with enzymes sourced from extremophiles better able to tolerate the process conditions. In this work, a novel β-glycosidase from the acidophilic organism Al... Read More about Release of Soybean Isoflavones by Using a ?-Glucosidase from Alicyclobacillus herbarius.