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A diterpene synthase from the sandfly Lutzomyia longipalpis produces the pheromone sobralene (2024)
Journal Article
Ducker, C., Baines, C., Guy, J., Euzébio Goulart Santana, A., Pickett, J. A., & Oldham, N. J. (2024). A diterpene synthase from the sandfly Lutzomyia longipalpis produces the pheromone sobralene. Proceedings of the National Academy of Sciences, 121(12), Article e2322453121. https://doi.org/10.1073/pnas.2322453121

The phlebotomine sandfly, Lutzomyia longipalpis, a major vector of the Leishmania parasite, uses terpene pheromones to attract conspecifics for mating. Examination of the L. longipalpis genome revealed a putative terpene synthase (TPS), which—upon he... Read More about A diterpene synthase from the sandfly Lutzomyia longipalpis produces the pheromone sobralene.

Understanding the Electron Beam Resilience of Two-Dimensional Conjugated Metal–Organic Frameworks (2024)
Journal Article
Mücke, D., Cooley, I., Liang, B., Wang, Z., Park, S., Dong, R., …Kaiser, U. (2024). Understanding the Electron Beam Resilience of Two-Dimensional Conjugated Metal–Organic Frameworks. Nano Letters, 24(10), 3014–3020. https://doi.org/10.1021/acs.nanolett.3c04125

Knowledge of the atomic structure of layer-stacked two-dimensional conjugated metal–organic frameworks (2D c-MOFs) is an essential prerequisite for establishing their structure–property correlation. For this, atomic resolution imaging is often the me... Read More about Understanding the Electron Beam Resilience of Two-Dimensional Conjugated Metal–Organic Frameworks.

Glycerol- and diglycerol-based polyesters: Evaluation of backbone alterations upon nano-formulation performance (2024)
Journal Article
Axioti, E., Dixon, E. G., Reynolds-Green, M., Alexander, E. C., Brugnoli, B., Keddie, D. J., …Taresco, V. (2024). Glycerol- and diglycerol-based polyesters: Evaluation of backbone alterations upon nano-formulation performance. Colloids and Surfaces B: Biointerfaces, 236, Article 113828. https://doi.org/10.1016/j.colsurfb.2024.113828

Despite the success of polyethylene glycol-based (PEGylated) polyesters in the drug delivery and biomedical fields, concerns have arisen regarding PEG's immunogenicity and limited biodegradability. In addition, inherent limitations, including limited... Read More about Glycerol- and diglycerol-based polyesters: Evaluation of backbone alterations upon nano-formulation performance.

Spin-state dependent pressure responsiveness of Fe(<scp>ii</scp>)-based triazolate metal–organic frameworks (2024)
Journal Article
Kronawitter, S. M., Röβ-Ohlenroth, R., Hallweger, S. A., Hirrle, M., Krug von Nidda, H., Luxenhofer, T., …Kieslich, G. (2024). Spin-state dependent pressure responsiveness of Fe(ii)-based triazolate metal–organic frameworks. Journal of Materials Chemistry C, https://doi.org/10.1039/d4tc00360h

Fe(II)-containing Metal–Organic Frameworks (MOFs) that exhibit temperature-induced spin-crossover (SCO) are candidate materials in the field of sensing, barocalorics, and data storage. Their responsiveness towards pressure is therefore of practical i... Read More about Spin-state dependent pressure responsiveness of Fe(<scp>ii</scp>)-based triazolate metal–organic frameworks.

The significance of multipole interactions for the stability of regular structures composed from charged particles. (2024)
Journal Article
Lindgren, E. B., Avis, H., Miller, A., Stamm, B., Besley, E., & Stace, A. J. (2024). The significance of multipole interactions for the stability of regular structures composed from charged particles. Journal of Colloid and Interface Science, 663, Article 458-466. https://doi.org/10.1016/j.jcis.2024.02.146

Identifying the forces responsible for stabilising binary particle lattices is key to the controlled fabrication of many new materials. Experiments have shown that the presence of charge can be integral to the formation of ordered arrays; however, a... Read More about The significance of multipole interactions for the stability of regular structures composed from charged particles..

Free drug and ROS-responsive nanoparticle delivery of synergistic doxorubicin and olaparib combinations to triple negative breast cancer models (2024)
Journal Article
Cavanagh, R. J., Monteiro, P. F., Moloney, C., Travanut, A., Mehradnia, F., Taresco, V., …Alexander, C. (2024). Free drug and ROS-responsive nanoparticle delivery of synergistic doxorubicin and olaparib combinations to triple negative breast cancer models. Biomaterials Science, https://doi.org/10.1039/d3bm01931d

Combinations of the topoisomerase II inhibitor doxorubicin and the poly (ADP-ribose) polymerase inhibitor olaparib offer potential drug-drug synergy for the treatment of triple negative breast cancers (TNBC). In this study we performed in vitro scree... Read More about Free drug and ROS-responsive nanoparticle delivery of synergistic doxorubicin and olaparib combinations to triple negative breast cancer models.

Iodoetherification as a strategy towards sp 3-rich scaffolds for drug discovery (2024)
Journal Article
Barnes, L., Birkinshaw, T. N., Senior, A. J., Siles Brügge, O., Lewis, W., Argent, S. P., …Nortcliffe, A. (2024). Iodoetherification as a strategy towards sp 3-rich scaffolds for drug discovery. Bioorganic and Medicinal Chemistry, 101, Article 117636. https://doi.org/10.1016/j.bmc.2024.117636

Functionalised tetrahydropyran and spirooxepane scaffolds were prepared utilising an iodoetherification strategy and elaborated to demonstrate their potential use in library synthesis. The iodoetherification products could be readily transformed to t... Read More about Iodoetherification as a strategy towards sp 3-rich scaffolds for drug discovery.

Probing the Mechanism of Action of Bis(phenolato) Amine (ONO Donor Set) Titanium(IV) Anticancer Agents (2024)
Journal Article
Musa, M., Abid, M., Bradshaw, T. D., Boocock, D. J., Coveney, C., Argent, S. P., & Woodward, S. (2024). Probing the Mechanism of Action of Bis(phenolato) Amine (ONO Donor Set) Titanium(IV) Anticancer Agents. Journal of Medicinal Chemistry, 67(4), 2732-2744. https://doi.org/10.1021/acs.jmedchem.3c01874

The need for anticancer therapies that overcome metallodrug resistance while minimizing adverse toxicities is targeted, herein, using titanium coordination complexes. Octahedral titanium­(IV) trans, mer-[Ti­{R1N­(CH2–2-MeO-4-R1-C6H2)2}2] [R1 = Et, al... Read More about Probing the Mechanism of Action of Bis(phenolato) Amine (ONO Donor Set) Titanium(IV) Anticancer Agents.

Development and Scale-Up of a New Sulfone-Based Bismacycle as a Universal Precursor for Bi(V)-Mediated Electrophilic Arylation (2024)
Journal Article
Fox, A., & Ball, L. T. (2024). Development and Scale-Up of a New Sulfone-Based Bismacycle as a Universal Precursor for Bi(V)-Mediated Electrophilic Arylation. Organic Process Research and Development, 28(2), 632-639. https://doi.org/10.1021/acs.oprd.3c00509

The scope and practical utility of bismuth(V)-mediated electrophilic arylation have been greatly improved by the recent development of user-friendly protocols based on modular bismacycle reagents. Here, we report the scalable synthesis of a new bench... Read More about Development and Scale-Up of a New Sulfone-Based Bismacycle as a Universal Precursor for Bi(V)-Mediated Electrophilic Arylation.

microbeMASST: a taxonomically informed mass spectrometry search tool for microbial metabolomics data (2024)
Journal Article
Zuffa, S., Schmid, R., Bauermeister, A., Gomes, P. W. P., Caraballo-Rodriguez, A., Abiead, Y. E., …Dorrestein, P. (2024). microbeMASST: a taxonomically informed mass spectrometry search tool for microbial metabolomics data. Nature Microbiology, 9(2), 336-345. https://doi.org/10.1038/s41564-023-01575-9

microbeMASST, a taxonomically informed mass spectrometry (MS) search tool, tackles limited microbial metabolite annotation in untargeted metabolomics experiments. Leveraging a curated database of >60,000 microbial monocultures, users can search known... Read More about microbeMASST: a taxonomically informed mass spectrometry search tool for microbial metabolomics data.

Nanostructured Poly-l-lactide and Polyglycerol Adipate Carriers for the Encapsulation of Usnic Acid: A Promising Approach for Hepatoprotection (2024)
Journal Article
Brugnoli, B., Perna, G., Alfano, S., Piozzi, A., Galantini, L., Axioti, E., …Francolini, I. (2024). Nanostructured Poly-l-lactide and Polyglycerol Adipate Carriers for the Encapsulation of Usnic Acid: A Promising Approach for Hepatoprotection. Polymers, 16(3), Article 427. https://doi.org/10.3390/polym16030427

The present study investigates the utilization of nanoparticles based on poly-l-lactide (PLLA) and polyglycerol adipate (PGA), alone and blended, for the encapsulation of usnic acid (UA), a potent natural compound with various therapeutic properties... Read More about Nanostructured Poly-l-lactide and Polyglycerol Adipate Carriers for the Encapsulation of Usnic Acid: A Promising Approach for Hepatoprotection.

Direct Deposition of Copper Atoms onto Graphitic Step Edges Lowers Overpotential and Improves Selectivity of Electrocatalytic CO2 Reduction (2024)
Working Paper
Thangamuthu, M., Burwell, T., Aliev, G., Ghaderzadeh, S., Kohlrausch, E., Chen, Y., …Khlobystov, A. Direct Deposition of Copper Atoms onto Graphitic Step Edges Lowers Overpotential and Improves Selectivity of Electrocatalytic CO2 Reduction

Minimizing our reliance on bulk precious metals is to increase the fraction of surface atoms and improve the metal-support interface. In this work, we employ a solvent/ligand/counterion-free method to deposit copper in the atomic form directly onto a... Read More about Direct Deposition of Copper Atoms onto Graphitic Step Edges Lowers Overpotential and Improves Selectivity of Electrocatalytic CO2 Reduction.

Atomic-Scale Time-Resolved Imaging of Krypton Dimers, Chains and Transition to a One-Dimensional Gas (2024)
Journal Article
Cardillo-Zallo, I., Biskupek, J., Bloodworth, S., Marsden, E. S., Fay, M. W., Ramasse, Q. M., …Khlobystov, A. N. (2024). Atomic-Scale Time-Resolved Imaging of Krypton Dimers, Chains and Transition to a One-Dimensional Gas. ACS Nano, 18(4), 2958–2971. https://doi.org/10.1021/acsnano.3c07853

Single-atom dynamics of noble-gas elements have been investigated using time-resolved transmission electron microscopy (TEM), with direct observation providing for a deeper understanding of chemical bonding, reactivity, and states of matter at the na... Read More about Atomic-Scale Time-Resolved Imaging of Krypton Dimers, Chains and Transition to a One-Dimensional Gas.

How Reproducible is the Synthesis of Zr–Porphyrin Metal–Organic Frameworks? An Interlaboratory Study (2024)
Journal Article
Boström, H. L. B., Emmerling, S., Heck, F., Koschnick, C., Jones, A. J., Cliffe, M. J., …Lotsch, B. V. (2024). How Reproducible is the Synthesis of Zr–Porphyrin Metal–Organic Frameworks? An Interlaboratory Study. Advanced Materials, Article 2304832. https://doi.org/10.1002/adma.202304832

Metal–organic frameworks (MOFs) are a rapidly growing class of materials that offer great promise in various applications. However, the synthesis remains challenging: for example, a range of crystal structures can often be accessed from the same buil... Read More about How Reproducible is the Synthesis of Zr–Porphyrin Metal–Organic Frameworks? An Interlaboratory Study.

Capturing the electron–electron cusp with the coupling-constant averaged exchange–correlation hole: A case study for Hooke’s atoms (2024)
Journal Article
Hou, L., Irons, T. J. P., Wang, Y., Furness, J. W., Wibowo-Teale, A. M., & Sun, J. (2024). Capturing the electron–electron cusp with the coupling-constant averaged exchange–correlation hole: A case study for Hooke’s atoms. Journal of Chemical Physics, 160(1), Article 014103. https://doi.org/10.1063/5.0173370

In density-functional theory, the exchange–correlation (XC) energy can be defined exactly through the coupling-constant (λ) averaged XC hole n¯xc(r, r′), representing the probability depletion of finding an electron at r′ due to an electron at r. Acc... Read More about Capturing the electron–electron cusp with the coupling-constant averaged exchange–correlation hole: A case study for Hooke’s atoms.

Applications of Quantum Chemistry in Biomimetic Syntheses of Polycyclic Furanocembrane Derivatives (2024)
Journal Article
Wang, D., Zhou, T., Ren, J., Hirst, J., Gao, Z., & Tang, B. (2024). Applications of Quantum Chemistry in Biomimetic Syntheses of Polycyclic Furanocembrane Derivatives. SYNLETT, https://doi.org/10.1055/a-2239-6577

This paper summarizes the guidance provided by quantum chemical calculations to the biomimetic syntheses of polycyclic marine furanocembrane derivatives. Polycyclic furanocembrane derivatives are a group of structurally complex and biologically impor... Read More about Applications of Quantum Chemistry in Biomimetic Syntheses of Polycyclic Furanocembrane Derivatives.

Glycerol-based sustainably sourced resin for volumetric printing (2024)
Journal Article
Krumins, E., Lentz, J. C., Sutcliffe, B., Sohaib, A., Jacob, P. L., Brugnoli, B., …Taresco, V. (2024). Glycerol-based sustainably sourced resin for volumetric printing. Green Chemistry, 26(3), 1345-1355. https://doi.org/10.1039/d3gc03607c

Volumetric Additive Manufacturing (VAM) represents a revolutionary advancement in the field of Additive Manufacturing, as it allows for the creation of objects in a single, cohesive process, rather than in a layer-by-layer approach. This innovative t... Read More about Glycerol-based sustainably sourced resin for volumetric printing.

QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure (2023)
Journal Article
Huynh, B., Wibowo-Teale, M., & Wibowo-Teale, A. (2024). QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure. Journal of Chemical Theory and Computation, 20(1), 114-133. https://doi.org/10.1021/acs.jctc.3c01118

Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry breaking effects, especial... Read More about QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure.

QSym2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure (2023)
Journal Article
Huynh, B. C., Wibowo-Teale, M., & Wibowo-Teale, A. M. (2024). QSym2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure. Journal of Chemical Theory and Computation, 20(1), 114–133. https://doi.org/10.1021/acs.jctc.3c01118

Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry breaking effects, especial... Read More about QSym2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure.