Quantifying similarity of pore-geometry in nanoporous materials

In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter performance in applications like carbon capture or methane storage by orders of magnitude by only modifying the pore structure. For these applications it is therefore important to identify the optimal pore geometry and use this information to find similar materials. However, the mathematical language and tools to identify materials with similar pore structures, but different composition, has been lacking. We develop a pore recognition approach to quantify similarity of pore structures and classify them using topological data analysis. This allows us to identify materials with similar pore geometries, and to screen for materials that are similar to given top-performing structures. Using methane storage as a case study, we also show that materials can be divided into topologically distinct classes requiring different optimization strategies

Investigation of the key chemical structures involved in the anticancer activity of disulfiram in A549 non-small cell lung cancer cell line

© 2018 The Author(s). Background: Disulfiram (DS), an antialcoholism medicine, demonstrated strong anticancer activity in the laboratory but did not show promising results in clinical trials. The anticancer activity of DS is copper dependent. The reaction of DS and copper generates reactive oxygen species (ROS). After oral administration in the clinic, DS is enriched and quickly metabolised in the liver. The associated change of chemical structure may make the metabolites of DS lose its copper-chelating ability and disable their anticancer activity. The anticancer chemical structure of DS is still largely unknown. Elucidation of the relationship between the key chemical structure of DS and its anticancer activity will enable us to modify DS and speed its translation into cancer therapeutics. Methods: The cytotoxicity, extracellular ROS activity, apoptotic effect of DS, DDC and their analogues on cancer cells and cancer stem cells were examined in vitro by MTT assay, western blot, extracellular ROS assay and sphere-reforming assay. Results: Intact thiol groups are essential for the in vitro cytotoxicity of DS. S-methylated diethyldithiocarbamate (S-Me-DDC), one of the major metabolites of DS in liver, completely lost its in vitro anticancer activity. In vitro cytotoxicity of DS was also abolished when its thiuram structure was destroyed. In contrast, modification of the ethyl groups in DS had no significant influence on its anticancer activity. Conclusions: The thiol groups and thiuram structure are indispensable for the anticancer activity of DS. The liver enrichment and metabolism may be the major obstruction for application of DS in cancer treatment. A delivery system to protect the thiol groups and development of novel soluble copper-DDC compound may pave the path for translation of DS into cancer therapeutics.This work was supported by grant from British Lung Foundation (RG14–8) and Innovate UK (104022).Published versio

Mass Spectrometry-Based Metabolomics to Elucidate Functions in Marine Organisms and Ecosystems

Marine systems are very diverse and recognized as being sources of a wide range of biomolecules. This review provides an overview of metabolite profiling based on mass spectrometry (MS) approaches in marine organisms and their environments, focusing on recent advances in the field. We also point out some of the technical challenges that need to be overcome in order to increase applications of metabolomics in marine systems, including extraction of chemical compounds from different matrices and data management. Metabolites being important links between genotype and phenotype, we describe added value provided by integration of data from metabolite profiling with other layers of omics, as well as their importance for the development of systems biology approaches in marine systems to study several biological processes, and to analyze interactions between organisms within communities. The growing importance of MS-based metabolomics in chemical ecology studies in marine ecosystems is also illustrated

Model-Based Policymaking: A Framework to Promote Ethical "Good Practice" in Mathematical Modeling for Public Health Policymaking

Mathematical models are increasingly relied upon as decision support tools, which estimate risks and generate recommendations to underpin public health policies. However, there are no formal agreements about what constitutes professional competencies or duties in mathematical modeling for public health. In this article, we propose a framework to evaluate whether mathematical models that assess human and animal disease risks and control strategies meet standards consistent with ethical "good practice" and are thus "fit for purpose" as evidence in support of policy. This framework is derived from principles of biomedical ethics: independence, transparency (autonomy), beneficence/non-maleficence, and justice. We identify ethical risks associated with model development and implementation and consider the extent to which scientists are accountable for the translation and communication of model results to policymakers so that the strengths and weaknesses of the scientific evidence base and any socioeconomic and ethical impacts of biased or uncertain predictions are clearly understood. We propose principles to operationalize a framework for ethically sound model development and risk communication between scientists and policymakers. These include the creation of science-policy partnerships to mutually define policy questions and communicate results; development of harmonized international standards for model development; and data stewardship and improvement of the traceability and transparency of models via a searchable archive of policy-relevant models. Finally, we suggest that bespoke ethical advisory groups, with relevant expertise and access to these resources, would be beneficial as a bridge between science and policy, advising modelers of potential ethical risks and providing overview of the translation of modeling advice into policy

Neutrinos make a splash in Italy

"A long-awaited beam of neutrinos has finally made it from Switzerland to a laboratory 730kilometers away in central Italy. The scientists involved hope the project, first sketched out 25 years ago, will address one of the big unsolved problems in particle physics." (2 pages

Un altro mattone per LHC

Here we are. The last part of the particle detector CMS has been put in place on 22nd March. (1 apge