All Outputs (169)

A spectroscopic and computationally minimal approach to the analysis of charge transfer processes in conformationally fluxional mixed‐valence and hetero‐bimetallic complexes (2019)
Journal Article
Low, P. J., Gückel, S., Gluyas, J. B., Eaves, S. G., Safari, P., Yufit, D. S., …Kaupp, M. (2019). A spectroscopic and computationally minimal approach to the analysis of charge transfer processes in conformationally fluxional mixed‐valence and hetero‐bimetallic complexes. Chemistry - A European Journal, 25(37), 8837-8853. https://doi.org/10.1002/chem.201901200

Climate warming is supposed to enlarge the area climatically suitable to the naturalization of alien garden plants in temperate regions. However, the effects of a changing climate on the spread of naturalized ornamentals have not been evaluated by sp... Read More about A spectroscopic and computationally minimal approach to the analysis of charge transfer processes in conformationally fluxional mixed‐valence and hetero‐bimetallic complexes.

An Integrated Chemical Proteomics Approach for Quantitative Profiling of Intracellular ADP-Ribosylation (2019)
Journal Article
Karunakaran, K., Lukauskas, S., Borg, A. J., Snijders, A. P., Ayyappan, V., Leung, A. K., …DiMaggio, P. A. (2019). An Integrated Chemical Proteomics Approach for Quantitative Profiling of Intracellular ADP-Ribosylation. Scientific Reports, 9, Article 6655. https://doi.org/10.1038/s41598-019-43154-1

ADP-ribosylation is integral to a diverse range of cellular processes such as DNA repair, chromatin regulation and RNA processing. However, proteome-wide investigation of its cellular functions has been limited due to numerous technical challenges in... Read More about An Integrated Chemical Proteomics Approach for Quantitative Profiling of Intracellular ADP-Ribosylation.

CYP26A1 gene promoter is a useful tool for reporting RAR-mediated retinoid activity (2019)
Journal Article
Zolfaghari, R., Mattie, F. J., Wei, C., Chisholm, D. R., Whiting, A., & Ross, A. C. (2019). CYP26A1 gene promoter is a useful tool for reporting RAR-mediated retinoid activity. Analytical Biochemistry, 577, 98-109. https://doi.org/10.1016/j.ab.2019.04.022

Of numerous genes regulated by retinoic acid (RA), CYP26A1 is the most inducible gene by RA. In this study, we have used a shortened construct form, E4, of the CYP26A1 gene promoter, in a promoter-less vector with either luciferase or red fluorescent... Read More about CYP26A1 gene promoter is a useful tool for reporting RAR-mediated retinoid activity.

Excited-State Molecular Dynamics Triggered by Light Pulses – Ab Initio Multiple Spawning vs Trajectory Surface Hopping (2019)
Journal Article
Mignolet, B., & Curchod, B. F. (2019). Excited-State Molecular Dynamics Triggered by Light Pulses – Ab Initio Multiple Spawning vs Trajectory Surface Hopping. The Journal of Physical Chemistry A, 123(16), 3582-3591. https://doi.org/10.1021/acs.jpca.9b00940

Trajectory surface hopping and ab initio multiple spawning are two commonly em ployed methods for simulating the excited-state dynamics of molecules. Trajectory surface hopping portrays the dynamics of nuclear wavepackets by a swarm of indepen dent c... Read More about Excited-State Molecular Dynamics Triggered by Light Pulses – Ab Initio Multiple Spawning vs Trajectory Surface Hopping.

Different Flavors of Nonadiabatic Molecular Dynamics (2019)
Journal Article
Agostini, F., & Curchod, B. F. (2019). Different Flavors of Nonadiabatic Molecular Dynamics. WIREs: Computational Molecular Science, 9(5), Article e1417. https://doi.org/10.1002/wcms.1417

The Born‐Oppenheimer approximation constitutes a cornerstone of our understanding of molecules and their reactivity, partly because it introduces a somewhat simplified representation of the molecular wavefunction. However, when a molecule absorbs lig... Read More about Different Flavors of Nonadiabatic Molecular Dynamics.

Comprehensive Experimental and Theoretical Study of the CO + NO Reaction Catalyzed by Au/Ni Nanoparticles (2019)
Journal Article
Kyriakou, G., Márquez, A. M., Holgado, J. P., Taylor, M. J., Wheatley, A. E., Mehta, J. P., …Lambert, R. M. (2019). Comprehensive Experimental and Theoretical Study of the CO + NO Reaction Catalyzed by Au/Ni Nanoparticles. ACS Catalysis, 9, 4919-4929. https://doi.org/10.1021/acscatal.8b05154

The catalytic and structural properties of five different nanoparticle catalysts with varying Au/Ni composition were studied by six different methods, including in situ X-ray absorption spectroscopy and density functional theory (DFT) calculations. T... Read More about Comprehensive Experimental and Theoretical Study of the CO + NO Reaction Catalyzed by Au/Ni Nanoparticles.

ARBTools: A Tricubic Spline Interpolator for Three-Dimensional Scalar or Vector Fields (2019)
Journal Article
Walker, P., Krohn, U., & Carty, D. (2019). ARBTools: A Tricubic Spline Interpolator for Three-Dimensional Scalar or Vector Fields. Journal of Open Research Software, 7(1), Article 12. https://doi.org/10.5334/jors.258

ARBTools is a Python library containing a Lekien-Marsden type tricubic spline method for interpolating three-dimensional scalar or vector fields presented as a set of discrete data points on a regular cuboid grid. ARBTools was developed for simulatio... Read More about ARBTools: A Tricubic Spline Interpolator for Three-Dimensional Scalar or Vector Fields.

Sensitivity of Magnetic Anisotropy in the Solid State for Lanthanide Complexes with Small Crystal Field Splitting (2019)
Journal Article
Vonci, M., Mason, K., Neil, E. R., Yufit, D. S., McInnes, E. J., Parker, D., & Chilton, N. F. (2019). Sensitivity of Magnetic Anisotropy in the Solid State for Lanthanide Complexes with Small Crystal Field Splitting. Inorganic Chemistry, 58(9), 5733-5745. https://doi.org/10.1021/acs.inorgchem.9b00060

Knowledge of the crystal structure of a monometallic inorganic molecule is often sufficient to calculate its electronic structure and interpret its magnetic properties. Here we show that for a series of nine-coordinate lanthanide complexes based on t... Read More about Sensitivity of Magnetic Anisotropy in the Solid State for Lanthanide Complexes with Small Crystal Field Splitting.

Carbohydrate-Supramolecular Gels: Adsorbents for Chromium(VI) Removal from Wastewater (2019)
Journal Article
Rizzo, C., Andrews, J. L., Steed, J. W., & D'Anna, F. (2019). Carbohydrate-Supramolecular Gels: Adsorbents for Chromium(VI) Removal from Wastewater. Journal of Colloid and Interface Science, 548, 184-196. https://doi.org/10.1016/j.jcis.2019.04.034

Hypothesis: To overcome the contamination of water by heavy metals the adsorption of the pollutant on gel phases is an attractive solution since gels are inexpensive, potentially highly efficient and form a distinct phase while allowing diffusion of... Read More about Carbohydrate-Supramolecular Gels: Adsorbents for Chromium(VI) Removal from Wastewater.

A Bioluminescence Reporter Assay for Retinoic Acid Control of Translation of the GluR1 Subunit of the AMPA Glutamate Receptor (2019)
Journal Article
Khatib, T., Whiting, A., Chisholm, D. R., Redfern, C., Müller, B., & McCaffery, P. (2019). A Bioluminescence Reporter Assay for Retinoic Acid Control of Translation of the GluR1 Subunit of the AMPA Glutamate Receptor. Molecular Neurobiology, 56(10), 7074-7084. https://doi.org/10.1007/s12035-019-1571-9

Retinoic acid (RA) regulates numerous aspects of central nervous system function through modulation of gene transcription via retinoic acid receptors (RARs). However, RA has important roles independent of gene transcription (non-genomic actions) and... Read More about A Bioluminescence Reporter Assay for Retinoic Acid Control of Translation of the GluR1 Subunit of the AMPA Glutamate Receptor.

Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds (2019)
Journal Article
Tatum, N., Duarte, F., Kamerlin, S., & Pohl, E. (2019). Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds. Journal of Physical Chemistry Letters, 10(9), 2244-2249. https://doi.org/10.1021/acs.jpclett.9b00741

Transcriptional repressor EthR from Mycobacterium tuberculosis is a valuable target for antibiotic booster drugs. We previously reported a virtual screening campaign to identify EthR inhibitors for development. Two ligand binding orientations were of... Read More about Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds.

A unique dynamin-related protein is essential for mitochondrial fission in Toxoplasma gondii (2019)
Journal Article
Melatti, C., Pieperhoff, M., Lemgruber, L., Pohl, E., Sheiner, L., & Meissner, M. (2019). A unique dynamin-related protein is essential for mitochondrial fission in Toxoplasma gondii. PLoS Pathogens, 15(4), Article e1007512. https://doi.org/10.1371/journal.ppat.1007512

The single mitochondrion of apicomplexan protozoa is thought to be critical for all stages of the life cycle, and is a validated drug target against these important human and veterinary parasites. In contrast to other eukaryotes, replication of the m... Read More about A unique dynamin-related protein is essential for mitochondrial fission in Toxoplasma gondii.

­­Paramagnetic Lanthanide NMR Probes Signalling Changes in Zinc Concentration by Emission and Chemical Shift: A Proof of Concept Study (2019)
Journal Article
Parker, D., Harnden, A. C., & Batsanov, A. S. (2019). ­­Paramagnetic Lanthanide NMR Probes Signalling Changes in Zinc Concentration by Emission and Chemical Shift: A Proof of Concept Study. Angewandte Chemie, 25(24), 6212-6225. https://doi.org/10.1002/chem.201900609

A zinc‐selective probe, based on a set of rare earth complexes of a modified DO3A macrocyclic ligand incorporating a tris‐pyridylamine (TPA) moiety has been structurally characterised in solution and in the solid‐state. One pyridine group possesses a... Read More about ­­Paramagnetic Lanthanide NMR Probes Signalling Changes in Zinc Concentration by Emission and Chemical Shift: A Proof of Concept Study.

Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials (2019)
Journal Article
Etherington, M. K., Kukhta, N. A., Higginbotham, H. F., Danos, A., Bismillah, A. N., Graves, D. R., …Monkman, A. P. (2019). Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials. Journal of Physical Chemistry C, 123(17), 11109-11117. https://doi.org/10.1021/acs.jpcc.9b01458

We expose significant changes in emission color of carbazole-based thermally activated delayed fluorescence (TADF) emitters that arise through the presence of persistent dimer states in thin films and organic light-emitting diodes(OLEDs). Direct phot... Read More about Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.

Spectroscopic Determination of an Anion-π Bond Strength (2019)
Journal Article
Anstöter, C. S., Rogers, J. P., & Verlet, J. R. (2019). Spectroscopic Determination of an Anion-π Bond Strength. Journal of the American Chemical Society, 141(15), 6132-6135. https://doi.org/10.1021/jacs.9b01345

The anion-π bond has emerged as an important non-valence interaction in supramolecular and biological structure. Although recognized as a strong non-covalent interaction, driven by electrostatic charge-quadrupole moment and correlation interactions,... Read More about Spectroscopic Determination of an Anion-π Bond Strength.

A near-IR luminescent ratiometric ytterbium pH probe (2019)
Journal Article
Shuvaev, S., & Parker, D. (2019). A near-IR luminescent ratiometric ytterbium pH probe. Dalton Transactions, 48(14), 4471-4473. https://doi.org/10.1039/c9dt00411d

The hypersensitive 2F5/2 to 2F7/2 transition of Yb3+ can be used to monitor perturbations of the coordination sphere in ytterbium(III) complexes. An envelope of Stark components gives rise to a relatively broad and asymmetric emission band, whilst ch... Read More about A near-IR luminescent ratiometric ytterbium pH probe.

Impact of Methoxy Substituents on Thermally Activated Delayed Fluorescence and Room-Temperature Phosphorescence in All-Organic Donor–Acceptor Systems (2019)
Journal Article
Ward, J. S., Nobuyasu, R. S., Fox, M. A., Aguilar, J. A., Hall, D., Batsanov, A. S., …Bryce, M. R. (2019). Impact of Methoxy Substituents on Thermally Activated Delayed Fluorescence and Room-Temperature Phosphorescence in All-Organic Donor–Acceptor Systems. Journal of Organic Chemistry, 84(7), 3801-3816. https://doi.org/10.1021/acs.joc.8b02848

Thermally activated delayed fluorescence (TADF) and room-temperature phosphorescence (RTP) are known to occur in organic D–A–D and D–A systems where the donor group contains the phenothiazine unit and the acceptor is dibenzothiophene-S,S-dioxide. Thi... Read More about Impact of Methoxy Substituents on Thermally Activated Delayed Fluorescence and Room-Temperature Phosphorescence in All-Organic Donor–Acceptor Systems.

Modeling Boronic Acid Based Flourescent Saccharide Sensors: Computational Investigation of d-Fructose Binding to Dimethylaminomethylphenylboronic Acid (DMPBA) (2019)
Journal Article
Kearns, F., Robart, C., Kemp, M. T., Vankayala, S. L., Chapin, B. M., Anslyn, E. V., …Larkin, J. D. (2019). Modeling Boronic Acid Based Flourescent Saccharide Sensors: Computational Investigation of d-Fructose Binding to Dimethylaminomethylphenylboronic Acid (DMPBA). Journal of Chemical Information and Modeling, 59(5), 2150-2158. https://doi.org/10.1021/acs.jcim.8b00987

Designing organic saccharide sensors for use in aqueous solution is a non-trivial endeavor. Incorporation of hydrogen bonding groups on a sensor’s receptor unit to target saccharides is an obvious strategy, but not one that is likely to ensure analyt... Read More about Modeling Boronic Acid Based Flourescent Saccharide Sensors: Computational Investigation of d-Fructose Binding to Dimethylaminomethylphenylboronic Acid (DMPBA).

Drying of ethanol/water droplets containing silica nanoparticles (2019)
Journal Article
Shi, J., Yang, L., & Bain, C. D. (2019). Drying of ethanol/water droplets containing silica nanoparticles. ACS Applied Materials and Interfaces, 11(15), 14275-14285. https://doi.org/10.1021/acsami.8b21731

The evaporation of colloidal drop on a substrate with a pinned contact line usually results in a ring stain (the so-called coffee-ring effect). In this paper, we present an investigation of the evaporation of sessile picoliter droplets of binary solv... Read More about Drying of ethanol/water droplets containing silica nanoparticles.

Photoactivated cell-killing involving a low molecular weight, donor-acceptor diphenylacetylene (2019)
Journal Article
Chisholm, D., Lamb, R., Pallett, T., Affleck, V., Holden, C., Marrison, J., …Ambler, C. A. (2019). Photoactivated cell-killing involving a low molecular weight, donor-acceptor diphenylacetylene. Chemical Science, 10(17), 4673-4683. https://doi.org/10.1039/c9sc00199a

Photoactivation of photosensitisers can be utilised to elicit the production of ROS, for potential therapeutic applications, including the destruction of diseased tissues and tumours. A novel class of photosensitiser, exemplified by DC324, has been d... Read More about Photoactivated cell-killing involving a low molecular weight, donor-acceptor diphenylacetylene.