Publications

Developing suitable electrolytes with high oxidation decomposition potential, low cost, and good compatibility with electrode materials has been a critical challenge in realizing practical magnesium batteries. The emerging magnesium aluminum chloride complex (MACC) electrolytes based on inorganic chloride salts exhibit high Coulombic efficiencies for magnesium batteries. This review summarizes recent studies of MACC electrolytes, focusing on the synthesis, characterization, and chemical environment of Mg species, electrolytic conditioning of electrolytes, and their application in typical magnesium batteries. The electrolyte evolution and influencing factor of electrolytic conditioning are discussed, and several kinds of conditioning-free MACC electrolytes are further introduced. Finally, future trends and perspectives in this field are discussed.

Solid-state Li metal batteries (SSLMBs) combine improved safety and high specific energy that can surpass current Li ion batteries. However, the Li+ ion diffusivity in a composite cathode—a combination of active material and solid-state electrolyte (SSE)—is at least an order of magnitude lower than that of the SSE alone because of the highly tortuous ion transport pathways in the cathode. This lowers the realizable capacity and mandates relatively thin (30–300 μm) cathodes, and hence low overall energy storage. Here, a thick (600 μm) hybrid cathode comprising vertically aligned LiNi0.8Mn0.1Co0.1O2 (NMC811)-rich channels filled with a [LiTFSI+PEGMA+MePrPyl TFSI] polymer composite electrolyte is fabricated by an innovative directional freezing and polymerization method. X-ray micro-computed tomography, ion mobility simulations, and DC depolarization show that the cathode structure improves Li+ ion diffusivity in the cathode from 4.4 × 10−9 to 1.4 × 10−7 cm2 s−1. In a SSLMB full cell at 25 oC, the cathode provides gravimetric capacities of 199 and 120 mAh g−1, and ultra-high areal capacities of 16.7 and 10.1 mAh cm−2 at 0.05 and 1 C, respectively. The work demonstrates a scalable approach to realizing composite cathode structures with kinetically favorable ion transport characteristics in SSLMBs.

The adsorption of methanol in HZSM-5 at low temperatures has long been regarded as an associative process involving hydrogen bonding to the acidic zeolite hydroxyl groups. Recent studies employing inelastic neutron scattering spectroscopy (INS) have reported that complete dissociation to methoxylate the zeolite occurs at 298 K, and infrared evidence for a partial dissociation at 298 K has also been described. Here we investigate the apparent contradictions between different techniques, using a combination of INS, infrared spectroscopy and solid-state NMR spectroscopy, including isotopic substitution experiments. Different possible explanations are proposed and considered; we conclude that at room temperature methanol is very largely associatively adsorbed, although the presence of some small extent (>1%) of methoxylation cannot be ruled out.

Approaches are needed for therapy of the severe acute respiratory syndrome from SARS-CoV-2 coronavirus (COVID-19). Interfering with the interaction of viral antigens with the angiotensin converting enzyme 2 (ACE-2) receptor is a promising strategy by blocking the infection of the coronaviruses into human cells. We have implemented a novel protein engineering technology to produce a super-potent tetravalent form of ACE2, coupled to the human immunoglobulin γ1 Fc region, using a self-assembling, tetramerization domain from p53 protein. This high molecular weight Quad protein (ACE2-Fc-TD) retains binding to the SARS-CoV-2 receptor binding spike protein and can form a complex with the spike protein plus anti-viral antibodies. The ACE2-Fc-TD acts as a powerful decoy protein that out-performs soluble monomeric and dimeric ACE2 proteins and blocks both SARS-CoV-2 pseudovirus and SARS-CoV-2 virus infection with greatly enhanced efficacy. The ACE2 tetrameric protein complex promise to be important for development as decoy therapeutic proteins against COVID-19. In contrast to monoclonal antibodies, ACE2 decoy is unlikely to be affected by mutations in SARS-CoV-2 that are beginning to appear in variant forms. In addition, ACE2 multimeric proteins will be available as therapeutic proteins should new coronaviruses appear in the future because these are likely to interact with ACE2 receptor.

Rapidly increasing anthropogenic carbon dioxide (CO2) emissions, coupled with irreversible climate change and depleting fossil fuel reserves, have significantly increased the drive for CO2 utilisation. Iron sulfide as a catalyst for the hydrogenation of CO2 has been discussed in the literature for decades, especially in an origin-of-life context, but little experimental evidence exists in the literature for its feasibility. Here we report the catalytic properties of pyrrhotite (Fe1−xS) for the hydrogenation of CO2 into formate. Advanced material characterisation methods in combination with computational studies have allowed us to identify surface S–Fe–O moieties as active sites for the reaction.

Mammalian cells are constantly subjected to a variety of DNA damaging events that lead to the activation of DNA repair pathways. Understanding the molecular mechanisms of the DNA damage response allows the development of therapeutics which target elements of these pathways. Double-strand breaks (DSB) are particularly deleterious to cell viability and genome stability. Typically, DSB repair is studied using DNA damaging agents such as ionising irradiation or genotoxic drugs. These induce random lesions at non-predictive genome sites, where damage dosage is difficult to control. Such interventions are unsuitable for studying how different DNA damage recognition and repair pathways are invoked at specific DSB sites in relation to the local chromatin state. The RNA-guided Cas9 (CRISPR-associated protein 9) endonuclease enzyme is a powerful tool to mediate targeted genome alterations. Cas9-based genomic intervention is attained through DSB formation in the genomic area of interest. Here, we have harnessed the power to induce DSBs at defined quantities and locations across the human genome, using custom-designed promiscuous guide RNAs, based on in silico predictions. This was achieved using electroporation of recombinant Cas9-guide complex, which provides a generic, low-cost and rapid methodology for inducing controlled DNA damage in cell culture models.

The UK Catalysis Hub (UKCH) is designing a virtual research environment to support data processing and analysis, the Catalysis Research Workbench (CRW). The development of this platform requires identifying the processing and analysis needs of the UKCH members and mapping them to potential solutions. This paper presents a proposal for a demonstrator to analyse the use of scientific workflows for large scale data processing. The demonstrator provides a concrete target to promote further discussion of the processing and analysis needs of the UKCH community. In this paper, we will discuss the main requirements for data processing elicited and the proposed adaptations that will be incorporated in the design of the CRW and how to integrate the proposed solutions with existing practices of the UKCH. The demonstrator has been used in discussion with researchers and in presentations to the UKCH community, generating increased interest and motivating further development.

In fragment-based drug discovery, hundreds or often thousands of compounds smaller than ~300 Da are tested against the protein of interest to identify chemical entities that can be developed into potent drug candidates. Since the compounds are small, interactions are weak, and the screening method must therefore be highly sensitive; moreover, structural information tends to be crucial for elaborating these hits into lead-like compounds. Therefore, protein crystallography has always been a gold-standard technique, yet historically too challenging to find widespread use as a primary screen.

Initial XChem experiments were demonstrated in 2014 and then trialed with academic and industrial collaborators to validate the process. Since then, a large research effort and significant beamtime have streamlined sample preparation, developed a fragment library with rapid follow-up possibilities, automated and improved the capability of I04-1 beamline for unattended data collection, and implemented new tools for data management, analysis and hit identification.

XChem is now a facility for large-scale crystallographic fragment screening, supporting the entire crystals-to-deposition process, and accessible to academic and industrial users worldwide. The peer-reviewed academic user program has been actively developed since 2016, to accommodate projects from as broad a scientific scope as possible, including well-validated as well as exploratory projects. Academic access is allocated through biannual calls for peer-reviewed proposals, and proprietary work is arranged by Diamond’s Industrial Liaison group. This workflow has already been routinely applied to over a hundred targets from diverse therapeutic areas, and effectively identifies weak binders (1%-30% hit rate), which both serve as high-quality starting points for compound design and provide extensive structural information on binding sites. The resilience of the process was demonstrated by continued screening of SARS-CoV-2 targets during the COVID-19 pandemic, including a 3-week turn-around for the main protease.