First-principles study of TMNan (TM= Cr, Mn, Fe, Co, Ni; n = 4-7) clusters

Geometry, electronic structure, and magnetic properties of TMNan (TM=Cr-Ni; n = 4-7) clusters are studied within a gradient corrected density functional theory (DFT) framework. Two complementary approaches, the first adapted to all-electron calculations on free clusters, and the second been on plane wave projector augmented wave (PAW) method within a supercell approach are used. Except for NiNan, the clusters in this series are found to retain the atomic moments of the TM atoms, and the magnetic moment presented an odd-even oscillation with respect to the number of Na atoms. The origin of these odd-even oscillations is explained from the nature of chemical bonding in these clusters. Differences and similarities between the chemical bonding and the magnetic properties of these clusters and the TMNan (TM = Sc, V and Ti; n = 4-6) clusters on one hand, and TM-doped Au and Ag clusters on the other hand, are discussed

Model-Based Methods for Assessment, Learning, and Instruction: Innovative Educational Technology at Florida State University

Abstract In this chapter, we describe our research and development efforts relating to eliciting, representing, and analyzing how individuals and small groups conceptualize complex problems. The methods described herein have all been devel-oped and are in various states of being validated. In addition, the methods we describe have been automated and most have been integrated in an online model-based set of tools called HIMATT (Highly Interactive Model-based Assessment Tools and Technologies; available for research purposes a

Performance Analysis and Enabling of the RayBen Code for the Intel® MIC Architecture

The subject of this project is the analysis and enabling of the RayBen code, which implements a finite difference scheme for the simulation of turbulent Rayleigh-Bénard convection in a closed cylindrical cell, for the Intel® Xeon Phi coprocessor architecture. After a brief introduction to the physical background of the code, the integration of Rayben into the benchmarking environment JuBE is discussed. The structure of the code is analysed through its call graph. The most performance-critical routines were identified. A detailed analysis of the OpenMP parallelization revealed several race conditions which were eliminated. The code was ported to the JUROPA cluster at the Jülich Supercomputing as well as to the EURORA cluster at CINECA. The performance of the code is discussed using the results of pure MPI and hybrid MPI/OpenMP benchmarks. It is shown that RayBen is a memory-intensive application that highly benefits from the MPI parallelization. The offloading mechanism for the Intel® MIC architecture lowers considerably the performance while the use of binaries that run exclusively on the coprocessor show a satisfactory performance and a scalability which is comparable to the CPU

Membrane phosphoinositides regulate GPCR-beta-arrestin complex assembly and dynamics

Source data for Janetzko et al. 2022 Cell. https://doi.org/10.1016/j.cell.2022.10.018THIS DATASET IS ARCHIVED AT DANS/EASY, BUT NOT ACCESSIBLE HERE. TO VIEW A LIST OF FILES AND ACCESS THE FILES IN THIS DATASET CLICK ON THE DOI-LINK ABOV

HCF-1 is cleaved in the active site of O-GlcNAc transferase.

Host cell factor-1 (HCF-1), a transcriptional co-regulator of human cell-cycle progression, undergoes proteolytic maturation in which any of six repeated sequences is cleaved by the nutrient-responsive glycosyltransferase, O-linked N-acetylglucosamine (O-GlcNAc) transferase (OGT). We report that the tetratricopeptide-repeat domain of O-GlcNAc transferase binds the carboxyl-terminal portion of an HCF-1 proteolytic repeat such that the cleavage region lies in the glycosyltransferase active site above uridine diphosphate-GlcNAc. The conformation is similar to that of a glycosylation-competent peptide substrate. Cleavage occurs between cysteine and glutamate residues and results in a pyroglutamate product. Conversion of the cleavage site glutamate into serine converts an HCF-1 proteolytic repeat into a glycosylation substrate. Thus, protein glycosylation and HCF-1 cleavage occur in the same active site

Visual analytics for exploring local impact of air traffic

The environmental and noise impact of airports often causes extensive political discussion which in some cases even lead to transnational tensions. Analyzing local approach and departure patterns around an airport is difficult since it depends on a variety of complex variables like weather, local and general regulations and many more. Yet, understanding these movements and the expected amount of flights during arrival and departure is of great interest to both casual and expert users, as planes have a higher impact on the areas beneath during these phases. We present a Visual Analytics framework that enables users to develop an understanding of local flight behavior through visual exploration of historical data and interactive manipulation of prediction models with direct feedback, as well as a classification quality visualization using a random noise metaphor. We showcase our approach using real world data from the Zurich International Airport region, where aircraft noise has led to an ongoing conflict between Germany and Switzerland. The use cases, findings and expert feedback demonstrate how our approach helps in understanding the situation and to substantiate the otherwise often subjective discourse on the topic