Search results

There is a great interest within the research community to understand the structure-function relationship for intrinsically disordered proteins (IDPs); however, the heterogeneous distribution of conformations that IDPs can adopt limits the applicability of conventional structural biology methods. Here, scattering techniques, such as small-angle X-ray scattering, can contribute. In this chapter, we

Automatic recognition of an online series of unsegmented actions requires a method for segmentation that determines when an action starts and when it ends. In this paper, a novel approach for recognizing unsegmented actions in online test experiments is proposed. The method uses self-organizing neural networks to build a three-layer cognitive architecture. The unique features of an action sequence

Inclusive ψ(2S) production is measured in p-Pb collisions at the centre-of-mass energy per nucleon-nucleon pair sNN = 8.16 TeV, using the ALICE detector at the CERN LHC. The production of ψ(2S) is studied at forward (2.03 < ycms< 3.53) and backward (−4.46 < ycms< −2.96) centre-of-mass rapidity and for transverse momentum pT< 12 GeV/c via the decay to muon pairs. In this paper, we report the integr

Cross sections for the coherent photoproduction of ρ0 vector mesons in ultra-peripheral Pb-Pb collisions at sNN = 5.02 TeV are reported. The measurements, which rely on the π+π− decay channel, are presented in three regions of rapidity covering the range |y| < 0.8. For each rapidity interval, cross sections are shown for different nuclear-breakup classes defined according to the presence of neutro

A search for dijet resonances in events with at least one isolated charged lepon is performed using 139 fb−1 of s = 13 TeV proton-proton collision data recorded by the ATLAS detector at the LHC. The dijet invariant-mass (mjj) distribution constructed from events with at least one isolated electron or muon is searched in the region 0.22 < mjj< 6.3 TeV for excesses above a smoothly falling backgroun

This paper presents the measurements of π±, K ±, p and p ¯ transverse momentum (pT) spectra as a function of charged-particle multiplicity density in proton–proton (pp) collisions at s=13TeV with the ALICE detector at the LHC. Such study allows us to isolate the center-of-mass energy dependence of light-flavour particle production. The measurements reported here cover a pT range from 0.1 to 20 GeV

We present novel coupling schemes for partitioned multiphysics simulation that combine four important aspects for strongly coupled problems: implicit coupling per time step, fast and robust acceleration of the corresponding iterative coupling, support for multirate time stepping, and higher-order convergence in time. To achieve this, we combine waveform relaxation—a known method to achieve higher-

We present three-dimensional measurements of particle-size-dependent acoustophoretic motion of micropar- ticles with diameters from 4.8 μm down to 0.5 μm suspended in either homogeneous or inhomogeneous fluids inside a glass-silicon microchannel and exposed to a standing ultrasound wave. To study the crossover from radiation force dominated to streaming dominated motion as the particle size is dec

We consider initial value problems (IVPs) where we are interested in a quantity of interest(QoI) that is the integral in time of a functional of the solution. For these, we analyze goal orientedtime adaptive methods that use only local error estimates. A local error estimate and timestepcontroller for step-wise contributions to the QoI are derived. We prove convergence of the error in theQoI for

In this work, we present the misspecified Gaussian Cramér-Rao lower bound for the parameters of a harmonic signal, or pitch, when signal measurements are collected from an almost, but not quite, harmonic model. For the asymptotic case of large sample sizes, we present a closed-form expression for the bound corresponding to the pseduo-true fundamental frequency. Using simulation studies, it is show

Most parametric fundamental frequency estimators make the implicit assumption that any corrupting noise is additive, white Gaus-sian. Under this assumption, the maximum likelihood (ML) and the least squares estimators are the same, and statistically efficient. However, in the coloured noise case, the estimators differ, and the spectral shape of the corrupting noise should be taken into account. To

Abstract: Recently, a crystal structure of V-nitrogenase was presented, showing that one of the µ2 sulphide ions in the active site (S2B) is replaced by a lighter atom, suggested to be NH or NH2, i.e. representing a reaction intermediate. Moreover, a sulphur atom is found 7 Å from the S2B site, suggested to represent a storage site for this ion when it is displaced. We have re-evaluated this struc

Slender glass panels are widely used as storefronts and indoor separating walls in shopping malls and public buildings. To ensure that the design and construction is technically safe for general use and that it meets current and accepted technical standards, in-situ testing is required by the building administrator or authorities. A case study was performed of an indoor glass lantern in a public b

In this thesis I conducted numerical simulations to study the flow behavior of dense particle flows composed of hard particles under planar shear using the discrete element method. The simulations were carried out in two dimensional systems, where the particles are modelled as circular discs. The discs are non-Brownian and neutrally buoyant. The granular flows can be either dry or immersed in a Ne

We have performed quantum mechanics (QM), molecular mechanics (MM) and hybrid QM/MM calculations to study the stereospecific proton exchange of glutathiohydroxyacetone (HOC-SG) by glyoxalase I (GlxI). We did the QM/MM calculations with a large QM system (246 atoms) to investigate the proton-exchange mechanism. Moreover, single-point big-QM energies with 1303 atoms in the big QM system and 22,412 a

Glyoxalase I (GlxI) is a member of the glyoxalasesystem, which is important in cell detoxification and convertshemithioacetals of methylglyoxal (a cytotoxic byproduct of sugarmetabolism that may react with DNA or proteins and introducenucleic acid strand breaks, elevated mutation frequencies, andstructural or functional changes of the proteins) and glutathioneinto D-lactate. GlxI accepts both the

The function of proteins is influenced not only by the atomic structure but also by the detailed structure of the solvent surrounding it. Computational studies of protein structure also critically depend on the water structure around the protein. Herein we compare the water structure obtained from molecular dynamics (MD) simulations of galectin-3 in complex with two ligands to crystallographic wat

Nitrogenase is the only enzyme that can cleave the strong triple bond inN2. The active site contains a complicated MoFe7S9C cluster. It is believed that itneeds to accept four protons and electrons, forming the E4 state, before it can bind N2.However, there is no consensus on the atomic structure of the E4 state. Experimentalstudies indicate that it should contain two hydride ions bridging two pai

We have investigated the implications of the recent crystallographic findings that the m2-bridging S2B sulfide ligand may reversibly dissociate from the active-site FeMo cluster of nitrogenase. We show with combined quantum mechanical and molecular mechanical (QM/MM) calculations that once S2B has dis- sociated, N2 may bind in that position and can be protonated to two NH3 groups by thermodynamica

A search for direct pair production of scalar partners of the top quark (top squarks or scalar third-generation up-type leptoquarks) in the all-hadronic tt¯ plus missing transverse momentum final state is presented. The analysis of 139 fb - 1 of s=13 TeV proton–proton collision data collected using the ATLAS detector at the LHC yields no significant excess over the Standard Model background expect