Search for the neutral MSSM Higgs bosons with ATLAS

The discovery of a neutral Higgs boson with large branching fractions into tau or muon pair final states would be a strong evidence of New Physics beyond the Standard Model. The discovery potential of these processes with the ATLAS detector at the Large Hadron Collider for integrated luminosities of 10 and 30 fb-1 is presented. The studies are based on the analysis of fully simulated Monte Carlo samples

The Resistive-Plate WELL with Argon mixtures - a robust gaseous radiation detector

A thin single-element THGEM-based, Resistive-Plate WELL (RPWELL) detector was operated with 150 GeV/c muon and pion beams in Ne/(5%CH$_4$), Ar/(5%CH$_4$) and Ar/(7%CO$_2$); signals were recorded with 1 cm$^2$ square pads and SRS/APV25 electronics. Detection efficiency values greater than 98% were reached in all the gas mixtures, at average pad multiplicity of 1.2. The use of the 10$^9${\Omega}cm resistive plate resulted in a completely discharge-free operation also in intense pion beams. The efficiency remained essentially constant at 98-99% up to fluxes of $\sim$10$^4$Hz/cm$^2$, dropping by a few % when approaching 10$^5$ Hz/cm$^2$. These results pave the way towards cost-effective, robust, efficient, large-scale detectors for a variety of applications in future particle, astro-particle and applied fields. A potential target application is digital hadron calorimetry.Comment: presented at the 2016 VIenna Conf. On instrumentation. Submitted to the Conference proceeding

Numerical and Experimental Demonstration of Intermodal Dispersive Wave Generation

Abstract Evidence of intermodal dispersive wave generation mediated by intermodal cross‐phase modulation (iXPM) between different transverse modes during supercontinuum generation in silicon nitride waveguides is presented. The formation of a higher‐order soliton in one strong transverse mode leads to phase modulation of a second, weak transverse mode by iXPM. The phase modulation enables not only supercontinuum generation but also dispersive wave generation within the weak mode, that otherwise has insufficient power to facilitate dispersive wave formation. The nonlinear frequency conversion scheme presented here suggests phase‐matching conditions beyond what is currently known, which can be exploited for extending the spectral bandwidth within supercontinuum generation.Intermodal dispersive wave generation mediated by intermodal cross‐phase modulation between different transverse modes during supercontinuum generation in silicon nitride waveguides is demonstrated. The phase modulation enables dispersive wave generation within a weak mode, that otherwise has insufficient power to facilitate dispersive wave formation. This process suggests new phase‐matching conditions for frequency conversion beyond to what is currently known. imag

Workflow Engineering in Materials Design within the BATTERY 2030+Project

In recent years, modeling and simulation of materials have become indispensable to complement experiments in materials design. High-throughput simulations increasingly aid researchers in selecting the most promising materials for experimental studies or by providing insights inaccessible by experiment. However, this often requires multiple simulation tools to meet the modeling goal. As a result, methods and tools are needed to enable extensive-scale simulations with streamlined execution of all tasks within a complex simulation protocol, including the transfer and adaptation of data between calculations. These methods should allow rapid prototyping of new protocols and proper documentation of the process. Here an overview of the benefits and challenges of workflow engineering in virtual material design is presented. Furthermore, a selection of prominent scientific workflow frameworks used for the research in the BATTERY 2030+ project is presented. Their strengths and weaknesses as well as a selection of use cases in which workflow frameworks significantly contributed to the respective studies are discussed

Workflow Engineering in Materials Design within the BATTERY 2030+ Project

In recent years, modeling and simulation of materials have become indispensable to complement experiments in materials design. High-throughput simulations increasingly aid researchers in selecting the most promising materials for experimental studies or by providing insights inaccessible by experiment. However, this often requires multiple simulation tools to meet the modeling goal. As a result, methods and tools are needed to enable extensive-scale simulations with streamlined execution of all tasks within a complex simulation protocol, including the transfer and adaptation of data between calculations. These methods should allow rapid prototyping of new protocols and proper documentation of the process. Here an overview of the benefits and challenges of workflow engineering in virtual material design is presented. Furthermore, a selection of prominent scientific workflow frameworks used for the research in the BATTERY 2030+ project is presented. Their strengths and weaknesses as well as a selection of use cases in which workflow frameworks significantly contributed to the respective studies are discussed

An overview of data‐driven HADDOCK strategies in CAPRI rounds 38-45

Our information-driven docking approach HADDOCK has demonstrated a sustained performance since the start of its participation to CAPRI. This is due, in part, to its ability to integrate data into the modeling process, and to the robustness of its scoring function. We participated in CAPRI both as server and manual predictors. In CAPRI rounds 38-45, we have used various strategies depending on the available information. These ranged from imposing restraints to a few residues identified from literature as being important for the interaction, to binding pockets identified from homologous complexes or template-based refinement/CA-CA restraint-guided docking from identified templates. When relevant, symmetry restraints were used to limit the conformational sampling. We also tested for a large decamer target a new implementation of the MARTINI coarse-grained force field in HADDOCK. Overall, we obtained acceptable or better predictions for 13 and 11 server and manual submissions, respectively, out of the 22 interfaces. Our server performance (acceptable or higher-quality models when considering the top 10) was better (59%) than the manual (50%) one, in which we typically experiment with various combinations of protocols and data sources. Again, our simple scoring function based on a linear combination of intermolecular van der Waals and electrostatic energies and an empirical desolvation term demonstrated a good performance in the scoring experiment with a 63% success rate across all 22 interfaces. An analysis of model quality indicates that, while we are consistently performing well in generating acceptable models, there is room for improvement for generating/identifying higher quality models

Synthesis of 7β-hydroxy-8-ketone opioid derivatives with antagonist activity at mu- and delta-opioid receptors

Despite extensive years of research, the direct oxidation of the 7,8-double bond of opioids has so far received little attention and knowledge about the effects of this modification on activity at the different opioid receptors is scarce. We herein report that potassium permanganate supported on iron(II) sulfate heptahydrate can be used as a convenient oxidant in the one-step, heterogeneous conversion of Delta(7.8)-opioids to the corresponding 7 beta-hydroxy-8-ketones. Details of the reaction mechanism are given and the effects of the substituent at position 6 of several opioids on the reaction outcome is discussed. The opioid hydroxy ketones prepared are antagonists at the mu- and delta-opioid receptors. Docking simulations and detailed structure-activity analysis revealed that the presence of the 7 beta-hydroxy-8-ketone functionality in the prepared compounds can be used to gain activity towards the delta opioid receptor. The 7 beta-hydroxy-8-ketones prepared with this method can also be regarded as versatile intermediates for the synthesis of other opioids of interest. (C) 2018 Elsevier Masson SAS. All rights reserved.Peer reviewe