Evolutionary Multi-Objective Design of SARS-CoV-2 Protease Inhibitor Candidates

Computational drug design based on artificial intelligence is an emerging research area. At the time of writing this paper, the world suffers from an outbreak of the coronavirus SARS-CoV-2. A promising way to stop the virus replication is via protease inhibition. We propose an evolutionary multi-objective algorithm (EMOA) to design potential protease inhibitors for SARS-CoV-2's main protease. Based on the SELFIES representation the EMOA maximizes the binding of candidate ligands to the protein using the docking tool QuickVina 2, while at the same time taking into account further objectives like drug-likeliness or the fulfillment of filter constraints. The experimental part analyzes the evolutionary process and discusses the inhibitor candidates.Comment: 15 pages, 7 figures, submitted to PPSN 202

Flux Modulations seen by the Muon Veto of the GERDA Experiment

The GERDA experiment at LNGS of INFN is equipped with an active muon veto. The main part of the system is a water Cherenkov veto with 66~PMTs in the water tank surrounding the GERDA cryostat. The muon flux recorded by this veto shows a seasonal modulation. Two effects have been identified which are caused by secondary muons from the CNGS neutrino beam (2.2 %) and a temperature modulation of the atmosphere (1.4 %). A mean cosmic muon rate of $I^0_{\mu} = (3.477 \pm 0.002_{\textrm{stat}} \pm 0.067_{\textrm{sys}}) \times 10^{-4}$/(s$\cdot$m$^2$) was found in good agreement with other experiments at LNGS at a depth of 3500~meter water equivalent.Comment: 7 pages, 6 figure

Dimensionality-Driven Metal-Insulator Transition in Spin-Orbit-Coupled SrIrO3

Upon reduction of the film thickness we observe a metal-insulator transition in epitaxially stabilized, spin-orbit-coupled SrIrO3 ultrathin films. By comparison of the experimental electronic dispersions with density functional theory at various levels of complexity we identify the leading microscopic mechanisms, i.e., a dimensionality-induced readjustment of octahedral rotations, magnetism, and electronic correlations. The astonishing resemblance of the band structure in the two-dimensional limit to that of bulk Sr2IrO4 opens new avenues to unconventional superconductivity by "clean" electron doping through electric field gating

Limit on the Radiative Neutrinoless Double Electron Capture of 36^{36}Ar from GERDA Phase I

Neutrinoless double electron capture is a process that, if detected, would give evidence of lepton number violation and the Majorana nature of neutrinos. A search for neutrinoless double electron capture of $^{36}$Ar has been performed with germanium detectors installed in liquid argon using data from Phase I of the GERmanium Detector Array (GERDA) experiment at the Gran Sasso Laboratory of INFN, Italy. No signal was observed and an experimental lower limit on the half-life of the radiative neutrinoless double electron capture of $^{36}$Ar was established: $T_{1/2} >$ 3.6 $\times$ 10$^{21}$ yr at 90 % C.I.Comment: 7 pages, 3 figure

The spin-1/2 XXZ Heisenberg chain, the quantum algebra U_q[sl(2)], and duality transformations for minimal models

The finite-size scaling spectra of the spin-1/2 XXZ Heisenberg chain with toroidal boundary conditions and an even number of sites provide a projection mechanism yielding the spectra of models with a central charge c<1 including the unitary and non-unitary minimal series. Taking into account the half-integer angular momentum sectors - which correspond to chains with an odd number of sites - in many cases leads to new spinor operators appearing in the projected systems. These new sectors in the XXZ chain correspond to a new type of frustration lines in the projected minimal models. The corresponding new boundary conditions in the Hamiltonian limit are investigated for the Ising model and the 3-state Potts model and are shown to be related to duality transformations which are an additional symmetry at their self-dual critical point. By different ways of projecting systems we find models with the same central charge sharing the same operator content and modular invariant partition function which however differ in the distribution of operators into sectors and hence in the physical meaning of the operators involved. Related to the projection mechanism in the continuum there are remarkable symmetry properties of the finite XXZ chain. The observed degeneracies in the energy and momentum spectra are shown to be the consequence of intertwining relations involving U_q[sl(2)] quantum algebra transformations.Comment: This is a preprint version (37 pages, LaTeX) of an article published back in 1993. It has been made available here because there has been recent interest in conformal twisted boundary conditions. The "duality-twisted" boundary conditions discussed in this paper are particular examples of such boundary conditions for quantum spin chains, so there might be some renewed interest in these result

The Polarised Valence Quark Distribution from semi-inclusive DIS

The semi-inclusive difference asymmetry A^{h^{+}-h^{-}} for hadrons of opposite charge has been measured by the COMPASS experiment at CERN. The data were collected in the years 2002-2004 using a 160 GeV polarised muon beam scattered off a large polarised ^6LiD target and cover the range 0.006 < x < 0.7 and 1 < Q^2 < 100 (GeV/c)^2. In leading order QCD (LO) the asymmetry A_d^{h^{+}-h^{-}} measures the valence quark polarisation and provides an evaluation of the first moment of Delta u_v + Delta d_v which is found to be equal to 0.40 +- 0.07 (stat.) +- 0.05 (syst.) over the measured range of x at Q^2 = 10 (GeV/c)^2. When combined with the first moment of g_1^d previously measured on the same data, this result favours a non-symmetric polarisation of light quarks Delta u-bar = - Delta d-bar at a confidence level of two standard deviations, in contrast to the often assumed symmetric scenario Delta u-bar = Delta d-bar = Delta s-bar = Delta s.Comment: 7 pages, 3 figures, COMPASS, revised: details added, author list update

Multiplicities of charged pions and unidentified charged hadrons from deep-inelastic scattering of muons off an isoscalar target

Multiplicities of charged pions and unidentified hadrons produced in deep-inelastic scattering were measured in bins of the Bjorken scaling variable $x$, the relative virtual-photon energy $y$ and the relative hadron energy $z$. Data were obtained by the COMPASS Collaboration using a 160 GeV muon beam and an isoscalar target ($^6$LiD). They cover the kinematic domain in the photon virtuality $Q^2$ > 1(GeV/c$)^2$, $0.004 < x < 0.4$, $0.2 < z < 0.85$ and $0.1 < y < 0.7$. In addition, a leading-order pQCD analysis was performed using the pion multiplicity results to extract quark fragmentation functions

Term Structure Models with Shot-noise Effects

This work proposes term structure models consisting of two parts: a part which can be represented in exponential quadratic form and a shot noise part. These term structure models allow for explicit expressions of various derivatives. In particular, they are very well suited for credit risk models. The goal of the paper is twofold. First, a number of key building blocks useful in term structure modelling are derived in closed-form. Second, these building blocks are applied to single and portfolio credit risk. This approach generalizes Duffie & Garleanu (2001) and is able to produce realistic default correlation and default clustering. We conclude with a specific model where all key building blocks are computed explicitly