Editorial: Structure-based drug design for diagnosis and treatment of neurological diseases

This editorial and the ebook are based upon collaboration under COST Action CM1103 (NEURODRUG), supported by COST (European Cooperation in Science and Technology).Publisher PDFPeer reviewe

Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT

We investigate the long-standing problem of the hole localization at the Al impurity in quartz SiO$_2$, using a relatively recent DFT hybrid-functional method in which the exchange fraction is obtained \emph{ab initio}, based on an analogy with the static many-body COHSEX approximation to the electron self-energy. As the amount of the admixed exact exchange in hybrid functionals has been shown to be determinant for properly capturing the hole localization, this problem constitutes a prototypical benchmark for the accuracy of the method, allowing one to assess to what extent self-interaction effects are avoided. We obtain good results in terms of description of the charge localization and structural distortion around the Al center, improving with respect to the more popular B3LYP hybrid-functional approach. We also discuss the accuracy of computed hyperfine parameters, by comparison with previous calculations based on other self-interaction-free methods, as well as experimental values. We discuss and rationalize the limitations of our approach in computing defect-related excitation energies in low-dielectric-constant insulators.Comment: Accepted for publication in J. Chem. Phys. (Communications

Neurobiology and neuropharmacology of monoaminergic systems

This Special Issue, and the collaboration among the researchers that contributed to it, was initiated by EU COST Action CM1103 “Structure-based drug design for diagnosis and treatment of neurological diseases: dissecting and modulating complex function in the monoaminergic systems of the brain”.PostprintPeer reviewe

Updating neuropathology and neuropharmacology of monoaminergic systems

PreprintNon peer reviewe

Measurements of vehicle pollutants in a high-traffic urban area by a multiwavelength dial approach: Correlation between two different motor vehicle pollutants

The development and improvement of monitoring techniques to measure the concentration of pollutants in the atmosphere are a starting point to guarantee high levels of human health and environmental safety. The combination of lidar and dial techniques, by measuring backscattering signals and reconstructing the map of their concentrations, can be used to provide detailed information about the presence of aerosols, particulate and pollutions. Moreover, by using a multiwavelength approach, it is possible to increase the measurement accuracy and reliability. In this work, the dial approach is used to monitor the pollution in a very congested urban area with high trac. In order to provide a validation of the results, correlation analyses between the measured pollutants was performed. A new lidar analysis method, based on the least-square minimization technique, was introduced and demonstrated to work properly. The dial capability to detect polluted areas was shown—and by correlation analysis—also the possibility to identify the source of pollutions can be performed

The G Protein regulators EGL-10 and EAT-16, the Giα GOA-1 and the Gqα EGL-30 modulate the response of the C. elegans ASH polymodal nociceptive sensory neurons to repellents

<p>Abstract</p> <p>Background</p> <p>Polymodal, nociceptive sensory neurons are key cellular elements of the way animals sense aversive and painful stimuli. In <it>Caenorhabditis elegans</it>, the polymodal nociceptive ASH sensory neurons detect aversive stimuli and release glutamate to generate avoidance responses. They are thus useful models for the nociceptive neurons of mammals. While several molecules affecting signal generation and transduction in ASH have been identified, less is known about transmission of the signal from ASH to downstream neurons and about the molecules involved in its modulation.</p> <p>Results</p> <p>We discovered that the regulator of G protein signalling (RGS) protein, EGL-10, is required for appropriate avoidance responses to noxious stimuli sensed by ASH. As it does for other behaviours in which it is also involved, <it>egl-10 </it>interacts genetically with the G_o/iα protein GOA-1, the G_qα protein EGL-30 and the RGS EAT-16. Genetic, behavioural and Ca²⁺imaging analyses of ASH neurons in live animals demonstrate that, within ASH, EGL-10 and GOA-1 act downstream of stimulus-evoked signal transduction and of the main transduction channel OSM-9. EGL-30 instead appears to act upstream by regulating Ca²⁺transients in response to aversive stimuli. Analysis of the delay in the avoidance response, of the frequency of spontaneous inversions and of the genetic interaction with the diacylglycerol kinase gene, <it>dgk-1</it>, indicate that EGL-10 and GOA-1 do not affect signal transduction and neuronal depolarization in response to aversive stimuli but act in ASH to modulate downstream transmission of the signal.</p> <p>Conclusions</p> <p>The ASH polymodal nociceptive sensory neurons can be modulated not only in their capacity to detect stimuli but also in the efficiency with which they respond to them. The Gα and RGS molecules studied in this work are conserved in evolution and, for each of them, mammalian orthologs can be identified. The discovery of their role in the modulation of signal transduction and signal transmission of nociceptors may help us to understand how pain is generated and how its control can go astray (such as chronic pain) and may suggest new pain control therapies.</p