Search results for "calculation"
showing 10 items of 594 documents
Evolving Notch polyQ tracts reveal possible solenoid interference elements.
2016
ABSTRACTPolyglutamine (polyQ) tracts in regulatory proteins are extremely polymorphic. As functional elements under selection for length, triplet repeats are prone to DNA replication slippage and indel mutations. Many polyQ tracts are also embedded within intrinsically disordered domains, which are less constrained, fast evolving, and difficult to characterize. To identify structural principles underlying polyQ tracts in disordered regulatory domains, here I analyze deep evolution of metazoan Notch polyQ tracts, which can generate alleles causing developmental and neurogenic defects. I show that Notch features polyQ tract turnover that is restricted to a discrete number of conserved “polyQ …
Preparation and molecular structures of N′-(2-heteroarylmethylidene)-3-(3-pyridyl)acrylohydrazides
2018
Abstract The crystal and molecular structures of N′-(2-furylmethylidene)-3-(3-pyridyl)acrylohydrazide and N′-(2-thienylmethylidene)-3-(3-pyridyl)acrylohydrazide are reported, and the influence of the type of the heteroatom on the aromaticity of the aromatic rings is discussed. Both molecules are nearly planar. The geometry of the acrylohydrazide arrangement is comparable to that of homologous compounds. Density functional theory (DFT) calculations were performed in order to analyze the changes in the geometry of the studied compounds in the crystalline state and for the isolated molecule. The most significant changes were observed in the values of the N–N and C–N bond lengths. The harmonic …
Crystal structure of (3E)-5-nitro-3-(2-phenylhydrazinylidene)-1H-indol-2(3H)-one
2017
The reaction between 5-nitroisatin and phenylhydrazine in acidic ethanol yields the title compound, C14H10N4O3, whose molecular structure deviates slightly from a planar geometry (r.m.s. deviation = 0.065 Å for the mean plane through all non-H atoms). An intramolecular N—H...O hydrogen bond is present, forming a ring of graph-set motifS(6). In the crystal, molecules are linked by N—H...O and C—H...O hydrogen-bonding interactions into a two-dimensional network along (120), and rings of graph-set motifR22(8),R22(26) andR44(32) are observed. Additionally, a Hirshfeld surface analysis suggests that the molecules are stacked along [100] through C=O...Cginteractions and indicates that the most im…
Rho resonance, timelike pion form factor, and implications for lattice studies of the hadronic vacuum polarization
2020
We study isospin-1 P-wave ππ scattering in lattice QCD with two flavors of O(a) improved Wilson fermions. For pion masses ranging from mπ=265 MeV to mπ=437 MeV, we determine the energy spectrum in the center-of-mass frame and in three moving frames. We obtain the scattering phase shifts using Lüscher’s finite-volume quantization condition. Fitting the dependence of the phase shifts on the scattering momentum to a Breit-Wigner form allows us to determine the corresponding ρ mass mρ and gρππ coupling. By combining the scattering phase shifts with the decay matrix element of the vector current, we calculate the timelike pion form factor, Fπ, and compare the results to the Gounaris-Sakurai repr…
Experimental and theoretical NMR and IR studies of the side‐chain orientation effects on the backbone conformation of dehydrophenylalanine residue
2011
Conformation of N‐acetyl‐(E)‐dehydrophenylalanine N′, N′‐dimethylamide (Ac‐(E)‐ΔPhe‐NMe2) in solution, a member of (E)‐α, β‐dehydroamino acids, was studied by NMR and infrared spectroscopy and the results were compared with those obtained for (Z) isomer. To support the spectroscopic interpretation, the ϕ, ψ potential energy surfaces were calculated at the MP2/6‐31 + G(d,p) level of theory in chloroform solution modeled by the self‐consistent reaction field‐polarizable continuum model method. All minima were fully optimized by the MP2 method and their relative stabilities were analyzed in terms of π‐conjugation, internal H‐bonds and dipole interactions between carbonyl groups. The obtained N…
Evidence of oblate-prolate shape coexistence in the strongly-deformed nucleus 119Cs
2021
International audience; Prolate-oblate shape coexistence close to the ground state in the strongly-deformed proton-rich A≈120 nuclei is reported for the first time. One of the four reported bands in 119Cs, built on a 11/2− state at 670 keV, consists of nearly degenerate signature partners, and has properties which unequivocally indicate the strongly-coupled πh11/2[505]11/2− configuration associated with oblate shape. Together with the decoupled πh11/2[541]3/2− band built on the 11/2− prolate state at 110 keV, for which a half-life of T1/2=55(5)μs has been measured, the new bands bring evidence of shape coexistence at low spin in the proton-rich strongly deformed A≈120 nuclei, a phenomenon p…
Hydrogenolysis of hydroxymatairesinol on Y derived catalysts: a computational study
2010
Hydrogenolysis of 7-hydroxymatairesinol (HMR) to matairesinol (MAT) occurs on palladium supported acidic catalysts. HMR has three stereochemical centres and naturally exists as a mixture of two diastereoisomers, namely RRR-HMR and SRR-HMR. The latter is significantly more reactive than the former, in the reaction above. In order to elucidate the hydrogenolysis mechanism, simple surface events involving HMR derivatives on aluminated faujasite (H-Y) fragments were simulated by quantum chemical calculations. The metallic function of a Pd/H-Y acidic catalyst was also mimicked by a minimal palladium cluster. Stereochemical evidences pointed already out that water β-elimination on the epimeric ce…
Deducibilidad de los intereses de demora en el Impuesto sobre Sociedades : comentario de la STS de España núm. 150/2021, de 8 de febrero
2021
This study analyzes STS 150/2021, of February 8, which has declared the deductibility of late payment interest in Corporation Tax. To do this, a review is made of the nature of the moratory interest, the forecast of the tax on the calculation of the taxable base in said tax and the framing of these interests within the deductible expense.
Particle identification in ALICE: a Bayesian approach
2016
We present a Bayesian approach to particle identification (PID) within the ALICE experiment. The aim is to more effectively combine the particle identification capabilities of its various detectors. After a brief explanation of the adopted methodology and formalism, the performance of the Bayesian PID approach for charged pions, kaons and protons in the central barrel of ALICE is studied. PID is performed via measurements of specific energy loss ($\mathrm{d}E/\mathrm{d}x$) and time-of-flight. PID efficiencies and misidentification probabilities are extracted and compared with Monte Carlo simulations using high-purity samples of identified particles in the decay channels ${\rm K}^0_S \righta…
Measurement of the Lund jet plane using charged particles in 13 TeV proton-proton collisions with the ATLAS detector
2020
The prevalence of hadronic jets at the LHC requires that a deep understanding of jet formation and structure is achieved in order to reach the highest levels of experimental and theoretical precision. There have been many measurements of jet substructure at the LHC and previous colliders, but the targeted observables mix physical effects from various origins. Based on a recent proposal to factorize physical effects, this Letter presents a double-differential cross-section measurement of the Lund jet plane using 139 fb−1 of √s=13 TeV proton-proton collision data collected with the ATLAS detector using jets with transverse momentum above 675 GeV. The measurement uses charged particles to ac…