On the atomic structure of cocaine in solution

Cocaine is an amphiphilic drug which has the ability to cross the blood–brain barrier (BBB). Here, a combination of neutron diffraction and computation has been used to investigate the atomic scale structure of cocaine in aqueous solutions. Both the observed conformation and hydration of cocaine appear to contribute to its ability to cross hydrophobic layers afforded by the BBB, as the average conformation yields a structure which might allow cocaine to shield its hydrophilic regions from a lipophilic environment. Specifically, the carbonyl oxygens and amine group on cocaine, on average, form ~5 bonds with the water molecules in the surrounding solvent, and the top 30% of water molecules within 4 Å of cocaine are localized in the cavity formed by an internal hydrogen bond within the cocaine molecule. This water mediated internal hydrogen bonding suggests a mechanism of interaction between cocaine and the BBB that negates the need for deprotonation prior to interaction with the lipophilic portions of this barrier. This finding also has important implications for understanding how neurologically active molecules are able to interact with both the blood stream and BBB and emphasizes the use of structural measurements in solution in order to understand important biological function.Peer ReviewedPostprint (author's final draft

Stereospecific generation of homochiral helices in coordination polymers built from enantiopure binaphthyl-based ligands

The novel enantiopure spacer 2,2′-dimethoxy-1,1′-binaphthyl-3,3′-bis(4-pyridyl-amido) has been designed to prepare helical coordination polymers here investigated by means of experimental and theoretical data

Structure and spectroscopy of CuH prepared via borohydride reduction

Copper(I) hydride (cuprous hydride, CuH) was the first binary metal hydride to be discovered (in 1844) and is singular in that it is synthesized in solution, at ambient temperature. There are several synthetic paths to CuH, one of which involves reduction of an aqueous solution of CuSO(4)·5H(2)O by borohydride ions. The product from this procedure has not been extensively characterized. Using a combination of diffraction methods (X-ray and neutron) and inelastic neutron scattering spectroscopy, we show that the CuH from the borohydride route has the same bulk structure as CuH produced by other routes. Our work shows that the product consists of a core of CuH with a shell of water and that this may be largely replaced by ethanol. This offers the possibility of modifying the properties of CuH produced by aqueous routes

Delay in pathological tissue processing time vs. mortality in oral cancer: Short communication

Several factors have been identified to affect morbidity and mortality in oral cancer patients. The time taken to process a resected cancer specimen in a patient presenting with primary or recurrent disease can be of interest as delay can affect earlier interventions post-surgery. We looked at this variable in a group of 168 consecutive oral cancer patients and assessed its relationship to mortality from the disease at 3 and 5 years. It is expected that delay in pathological processing time of surgical specimens acquired from patients with recurrent disease may increase or contribute to the increased rate of mortality. Further high evidence-based studies are required to confirm this

Supramolecular binding and separation of hydrocarbons within a functionalised porous metal-organic framework

Supramolecular interactions are fundamental to host-guest binding in chemical and biological processes. Direct visualisation of such supramolecular interactions within host-guest systems is extremely challenging but crucial for the understanding of their function. We report a comprehensive study combining neutron scattering with synchrotron X-ray and neutron diffraction, coupled with computational modelling, to define the detailed binding at a molecular level of acetylene, ethylene and ethane within the porous host NOTT-300. This study reveals the simultaneous and cooperative hydrogen-bonding, π···π stacking interactions and inter-molecular dipole interactions in the binding of acetylene and ethylene to give up to twelve individual weak supramolecular interactions aligned within the host to form an optimal geometry for intelligent, selective binding of hydrocarbons. We also report, for the first time, the cooperative binding of a mixture of acetylene and ethylene within the porous host together with the corresponding breakthrough experiment and analysis of mixed gas adsorption isotherms

Oxidation of Reduced Sulfur Species: Carbon Disulfide

Article on the oxidation of reduced sulfur species and carbon disulfide

Three individuals, three stories, three burials from medieval Trondheim, Norway

This article presents the life stories of three individuals who lived in Trondheim, Norway, dur- ing the 13th century. Based on skeletal examinations, facial reconstructions, genetic analy- ses, and stable oxygen isotope analyses, the birthplace, mobility, ancestry, pathology, and physical appearance of these people are presented. The stories are discussed within the relevant historical context. These three people would have been ordinary citizens, without any privileges out of the ordinary, which makes them quite rare in the academic literature. Through the study of individuals one gets a unique look into the Norwegian medieval society

Power pneumatics

xii, 322 p. : il; 26 Cm

The evaluation of electronic marking of examinations

This paper discusses an approach to the electronic (automatic) marking of examination papers, in particular, the extent to which it is possible to mark a candidate’s answers automatically and return, within a very short period of time, a result that would be comparable with a manually produced score. The investigation showed that there are good reasons for manual intervention in a predominantly automatic process. The paper discusses the results of tests of the automatic marking process that in two experiments yielded grades for examination scripts that are comparable with human markers (although the automatic grade tends to be the lower of the two). An analysis of the correlations between the human and automatic markers shows highly significant relationships between the human markers (between 0.91 and 0.95) and a significant relationship between the average human marker score and the electronic score (0.86)