Search results for "Calculations"
showing 10 items of 468 documents
Gravitational wave signature of proto-neutron star convection: I. MHD numerical simulations
2021
Gravitational waves provide a unique and powerful opportunity to constrain the dynamics in the interior of proto-neutron stars during core collapse supernovae. Convective motions play an important role in generating neutron stars magnetic fields, which could explain magnetar formation in the presence of fast rotation. We compute the gravitational wave emission from proto-neutron star convection and its associated dynamo, by post-processing three-dimensional MHD simulations of a model restricted to the convective zone in the anelastic approximation. We consider two different proto-neutron star structures representative of early times (with a convective layer) and late times (when the star is…
Primary production calculations for sea ice from bio-optical observations in the Baltic Sea
2016
Abstract Bio-optics is a powerful approach for estimating photosynthesis rates, but has seldom been applied to sea ice, where measuring photosynthesis is a challenge. We measured absorption coefficients of chromophoric dissolved organic matter (CDOM), algae, and non-algal particles along with solar radiation, albedo and transmittance at four sea-ice stations in the Gulf of Finland, Baltic Sea. This unique compilation of optical and biological data for Baltic Sea ice was used to build a radiative transfer model describing the light field and the light absorption by algae in 1-cm increments. The maximum quantum yields and photoadaptation of photosynthesis were determined from 14C-incorporatio…
A Dehydrogenase Dual Hydrogen Abstraction Mechanism Promotes Estrogen Biosynthesis: Can We Expand the Functional Annotation of the Aromatase Enzyme?
2018
Cytochrome P450 (CYP450) enzymes are involved in the metabolism of exogenous compounds and in the synthesis of signaling molecules. Among the latter, human aromatase (HA) promotes estrogen biosynthesis, which is a key pharmacological target against breast cancers. After decades of debate, interest in gaining a comprehensive picture of HA catalysis has been renewed by the recent discovery that compound I (Cpd I) is the reactive species of the peculiar aromatization step. Herein, for the first time, a complete atomic-level picture of all controversial steps of estrogen biosynthesis is presented. By performing cumulative quantum-classical molecular dynamics and metadynamics simulations of abou…
A phase I dose-escalation study of IMAB362 (Zolbetuximab) in patients with advanced gastric and gastro-oesophageal junction cancer
2018
Introduction IMAB362 (Zolbetuximab) is a chimeric monoclonal antibody that binds to Claudin-18.2, a target antigen specific to cancer cells. In vitro, IMAB362 mediates cell death through antibody-dependent cellular cytotoxicity and complement-dependent cytotoxicity; thus, IMAB362 may serve as a potent, targeted immunotherapeutic agent. Methods This first-in-human phase I study enroled adult patients (N = 15) with advanced gastric or gastro-oesophageal junction cancer into five sequential single dose-escalation cohorts (33, 100, 300, 600, and 1000 mg/m2) following a 3 + 3 design. Safety/tolerability, including determination of maximum tolerated dose and recommended phase II dose, were the pr…
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 …
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…
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…
Characterizing the initial conditions of heavy-ion collisions at the LHC with mean transverse momentum and anisotropic flow correlations
2022
Physics letters / B 834, 137393 (2022). doi:10.1016/j.physletb.2022.137393