Ringing the eigenmodes from compact manifolds

We present a method for finding the eigenmodes of the Laplace operator acting on any compact manifold. The procedure can be used to simulate cosmic microwave background fluctuations in multi-connected cosmological models. Other applications include studies of chaotic mixing and quantum chaos.Comment: 11 pages, 8 figures, IOP format. To be published in the proceedings of the Cleveland Cosmology and Topology Workshop 17-19 Oct 1997. Submitted to Class. Quant. Gra

Will it gel? Successful computational prediction of peptide gelators using physicochemical properties and molecular fingerprints

The self-assembly of low molecular weight gelators to form gels has enormous potential for cell culturing, optoelectronics, sensing, and for the preparation of structured materials. There is an enormous “chemical space” of gelators. Even within one class, functionalised dipeptides, there are many structures based on both natural and unnatural amino acids that can be proposed and there is a need for methods that can successfully predict the gelation propensity of such molecules. We have successfully developed computational models, based on experimental data, which are robust and are able to identify in silico dipeptide structures that can form gels. A virtual computational screen of 2025 dipeptide candidates identified 9 dipeptides that were synthesised and tested. Every one of the 9 dipeptides synthesised and tested were correctly predicted for their gelation properties. This approach and set of tools enables the “dipeptide space” to be searched effectively and efficiently in order to deliver novel gelator molecules

A combined pumping test and heat extraction/recirculation trial in an abandoned haematite ore mine shaft, Egremont, Cumbria, UK

A pumping test at rates of up to 50 L s⁻¹ was carried out in the 256 m-deep Florence Shaft of the Beckermet–Winscales–Florence haematite ore mine in Cumbria, UK, between 8th January and 25th March 2015. Drawdowns in mine water level did not exceed 4 m and the entire interconnected mine complex behaved as a single reservoir. Pumping did, however, induce drawdowns of around 1 m in the St. Bees Sandstone aquifer overlying the Carboniferous Limestone host rock. During a second phase of the pumping test, a proportion of the 11.3–12 °C mine water was directed through a heat pump, which extracted up to 103 kW heat from the water and recirculated it back to the top of the shaft. Provided that an issue with elevated arsenic concentrations (20–30 µg L⁻¹) can be resolved, the Florence mine could provide not only a valuable resource of high-quality water for industrial or even potable uses, it could also provide several hundred to several thousand kW of ground sourced heating and/or cooling, if a suitable demand can be identified. The ultimate constraint would be potential hydraulic impacts on the overlying St Bees Sandstone aquifer. The practice of recirculating thermally spent water in the Florence Shaft produced only a rather modest additional thermal benefit

Sidechain control of porosity closure in multiple peptide-based porous materials by cooperative folding

Porous materials find application in separation, storage and catalysis. We report a crystalline porous solid formed by coordination of metal centres with a glycylserine dipeptide. We prove experimentally that the structure evolves from a solvated porous into a non-porous state as result of ordered displacive and conformational changes of the peptide that suppress the void space in response to environmental pressure. This cooperative closure, which recalls the folding of proteins, retains order in three-dimensions and is driven by the hydroxyl groups acting as H-bond donors in the peptide sequence through the serine residue. This ordered closure is also displayed by multipeptide solid solutions in which the combination of different sequences of amino acids controls their guest response in a non-linear way. This functional control can be compared to the effect of single point mutations in proteins, where the exchange of single amino acids can radically alter structure and functio

Dynamic communities in multichannel data: An application to the foreign exchange market during the 2007--2008 credit crisis

We study the cluster dynamics of multichannel (multivariate) time series by representing their correlations as time-dependent networks and investigating the evolution of network communities. We employ a node-centric approach that allows us to track the effects of the community evolution on the functional roles of individual nodes without having to track entire communities. As an example, we consider a foreign exchange market network in which each node represents an exchange rate and each edge represents a time-dependent correlation between the rates. We study the period 2005-2008, which includes the recent credit and liquidity crisis. Using dynamical community detection, we find that exchange rates that are strongly attached to their community are persistently grouped with the same set of rates, whereas exchange rates that are important for the transfer of information tend to be positioned on the edges of communities. Our analysis successfully uncovers major trading changes that occurred in the market during the credit crisis.Comment: 8 pages, 6 figures, accepted for publication in Chao

Changes in immune cell populations in the periphery and liver of GBV-B-infected and convalescent tamarins (Saguinus labiatus)

AbstractFlaviviruses related to hepatitis C virus (HCV) in suitable animal models may provide further insight into the role that cellular immunity contributes to spontaneous clearance of HCV. We characterised changes in lymphocyte populations in tamarins with an acute GBV-B infection, a hepatitis virus of the flaviviridae. Major immune cell populations were monitored in peripheral and intra-hepatic lymphocytes at high viraemia or following a period when peripheral virus was no longer detected. Limited changes in major lymphocyte populations were apparent during high viraemia; however, the proportions of CD3+ lymphocytes decreased and CD20+ lymphocytes increased once peripheral viraemia became undetectable. Intrahepatic lymphocyte populations increased at both time points post-infection. Distinct expression patterns of PD-1, a marker of T-cell activation, were observed on peripheral and hepatic lymphocytes; notably there was elevated PD-1 expression on hepatic CD4+ T-cells during high viraemia, suggesting an activated phenotype, which decreased following clearance of peripheral viraemia. At times when peripheral vRNA was not detected, suggesting viral clearance, we were able to readily detect GBV-B RNA in the liver, indicative of long-term virus replication. This study is the first description of changes in lymphocyte populations during GBV-B infection of tamarins and provides a foundation for more detailed investigations of the responses that contribute to the control of GBV-B infection

In Situ Surface-Enhanced Infrared Spectroscopy to Identify Oxygen Reduction Products in Nonaqueous Metal-Oxygen Batteries

We report on the detection of metastable, solvated, and surface adsorbed alkali metal–oxygen (M–O₂) discharge species using in situ attenuated total reflectance surface enhanced infrared absorption spectroscopy (ATR-SEIRAS). Oxygen–oxygen stretching bands (ν_O–O) of superoxide species formed during M–O₂ battery discharge have been challenging to observe by conventional infrared (IR) techniques, and because of this, there has been limited use of IR techniques for in situ monitoring of the discharge products at the cathode in metal–O₂ batteries. We explore SEIRAS technique to investigate lithium–oxygen and sodium–oxygen electrochemistry in acetonitrile (MeCN; a low Gutmann donor number solvent) as well as dimethyl sulfoxide (DMSO; a high Gutmann donor number solvent) in order to demonstrate the feasibility of our approach in the ongoing efforts toward the realization of M–O₂ battery technology. In situ IR spectroscopy studies, together with a coupled-cluster method including perturbative triple excitations [CCSD­(T)] calculations, establishes that certain M–O and O–O stretching bands (ν_M–O and ν_O–O) of metal superoxide and peroxide molecular species are IR active, although these vibrational modes are silent or suppressed in their crystalline forms. An in situ IR spectroscopy based approach to distinguish between “solution mediated” and “surface confined” discharge pathways in nonaqueous M–O₂ batteries is demonstrated

Conformational control of structure and guest uptake by a tripeptide-based porous material

Chemical processes often rely on the selective sorting and transformation of molecules according to their size, shape and chemical functionality. For example, porous materials such as zeolites achieve the required selectivity through the constrained pore dimensions of a single structure.1 In contrast, proteins function by navigating between multiple metastable structures using bond rotations of the polypeptide,2,3 where each structure lies in one of the minima of a conformational energy landscape and can be selected according to the chemistry of the molecules interacting with the protein.3 Here we show that rotation about covalent bonds in a peptide linker can change a flexible metal-organic framework (MOF) to afford nine distinct crystal structures, revealing a conformational energy landscape characterised by multiple structural minima. The uptake of small molecule guests by the MOF can be chemically triggered by inducing peptide conformational change. This change transforms the material from a minimum on the landscape that is inactive for guest sorption to an active one. Chemical control of the conformation of a flexible organic linker offers a route to modify the pore geometry and internal surface chemistry and thus the function of open-framework materials

A combined pumping test and heat extraction/recirculation trial in an abandoned haematite ore mine shaft, Egremont, Cumbria, UK

A pumping test at rates of up to 50 L s-1 was carried out in the 256 m-deep Florence Shaft of the Beckermet–Winscales–Florence haematite ore mine in Cumbria, UK, between 8th January and 25th March 2015. Drawdowns in mine water level did not exceed 4 m and the entire interconnected mine complex behaved as a single reservoir. Pumping did, however, induce drawdowns of around 1 m in the St. Bees Sandstone aquifer overlying the Carboniferous Limestone host rock. During a second phase of the pumping test, a proportion of the 11.3–12 C mine water was directed through a heat pump, which extracted up to 103 kW heat from the water and recirculated it back to the top of the shaft. Provided that an issue with elevated arsenic concentrations (20–30 lg L-1) can be resolved, the Florence mine could provide not only a valuable resource of high-quality water for industrial or even potable uses, it could also provide several hundred to several thousand kW of ground sourced heating and/or cooling, if a suitable demand can be identified. The ultimate constraint would be potential hydraulic impacts on the overlying St Bees Sandstone aquifer. The practice of recirculating thermally spent water in the Florence Shaft produced only a rather modest additional thermal benefit

Second-generation nitazoxanide derivatives: thiazolides are effective inhibitors of the influenza A virus

Aim: The only small molecule drugs currently available for treatment of influenza A virus (IAV) are M2 ion channel blockers and sialidase inhibitors. The prototype thiazolide, nitazoxanide, has successfully completed Phase III clinical trials against acute uncomplicated influenza. Results: We report the activity of seventeen thiazolide analogs against A/PuertoRico/8/1934(H1N1), a laboratory-adapted strain of the H1N1 subtype of IAV, in a cell culture-based assay. A total of eight analogs showed IC50s in the range of 0.14–5.0 μM. Additionally a quantitative structure–property relationship study showed high correlation between experimental and predicted activity based on a molecular descriptor set. Conclusion: A range of thiazolides show useful activity against an H1N1 strain of IAV. Further evaluation of these molecules as potential new small molecule therapies is justified