QSAR analysis of the effect of metal ions on the peptidase activity of Bacillus thuringiensis var. israelensis IMV B-7465

Background. The catalytic activity of enzymes, which is their most important characteristic, can change significantly under the influence of effectors, for example, metal ions, and is the subject of special studies that are important for biochemistry, biotechnology, medicine, and other branches of science. Usually, the activity of enzymes in the presence of metals is assessed by the change in the rate of the enzymatic reaction. However, conducting similar experimental studies, especially for new enzymes, as in the case of peptidase Bacillus thuringiensis var. israelensis IMV B-7465, requires significant resources and extensive kinetic research. Therefore, it is advisable to use the methods of computer chemistry, the basic task of which is to search for the structure-property relationship, to build a model that can, with a high degree of probability, assess the effect of metal ions on the activity of peptidase. Objective: Objective: to develop of QSAR models to analyze and prediction the effect of metal ions on the activity of peptidase Bacillus thuringiensis var. israelensis IMV B-7465. Methods: the effect of metal ions was studied by determining the proteolytic activity of peptidase after joint incubation for 30 min in 0.0167 M Tris-HCl buffer solution (pH 7.5, 37 ° C). Final concentration of metal chlorides Li +; Na +; K +; Cs +; Cu2 +; Be2 +; Mg2 +; Ca2 +; Sr2 +; Ba2 +; Zn2 +; Cd2 +; Hg2 +; Cr3 +; Mn2 +; Co2 +; Ni2 + in the buffer solution was 4 mmol / dm3. To search for the quantitative “structure-property” relationship we used the reference data on the properties of metal ions and trend vector and random forest methods. Results: the effect of metal ions on the proteolytic activity of peptidase Bacillus thuringiensis var. israelensis IMV B-7465, some metal ions (Li +, Mn2 +, and Co2 +) activated peptidase, while others (Cu2 +, Be2 +, Cd2 +, Hg2 +, Cr3 +) inhibited the enzyme activity. Adequate statistical models without classification errors and prediction errors for the test set were constructed by nonlinear methods of trend-vector and random forest. Both models show that the most important characteristics of metal ions that affect enzyme activity are electronegativity (ENPol), first ionization potential (IP1), the entropy of ions in aqueous solution (S) and the electron affinity energy (Eae). Conclusions: methods of QSAR analysis in combination with nonlinear methods of trend vector and random forest allow to adequately describe the influence of metal ions on the activity of peptidase Bacillus thuringiensis var. israelensis IMV B-7465 due to descriptors that reflect a certain balance of their electron-donor and electron-acceptor properties (electronegativity, first ionization potential, electron affinity energy) and the degree of the hydrate shell structurization (entropy of solvation). Both statistical methods give similar values of the importance of descriptors, but only the trend vector method allows to analyze the direction of influence of specific characteristics of ions.

Modification and optical degradation of thin multilayers under VUV/UV radiation from compressed plasma flows

Coaxial plasma accelerators are under consideration for generation of compressed plasma flows which are suitable for emitting of powerful broadband radiation (including the VUV/UV ranges). The using of different gases in a chamber allows to control the spectrum. For inert gases the upper value of energy is limited by its first ionization potential (for neon ≈ 21.55 eV). For air the maximum energy is limited by ≈ 6 eV. Such technical systems are suitable for studying of optical properties stability for thin multilayers and the other coatings. Such tests were fulfilled for bilayers based on HfO2/SiO2 pair on silica substrates which is stable for laser radiation in the visible and IR ranges. It was found that a single exposure of the radiation (for neon and air) caused a relative decline of the radiation durability in ≈ 1.03…1.14 times. Spectral measuring demonstrated that the maximum decline of transmission (up to of ≈ 3…4%) was detected for exposures in neon in the range of 320…450 nm.

Simultaneous Multiwavelength Flare Observations of EV Lacertae

We present the first results of our ongoing project conducting simultaneous multiwavelength observations of flares on nearby active M dwarfs. We acquired data of the nearby dM3.5e star EV Lac using five different observatories: NASA’s Transiting Exoplanet Survey Satellite (TESS), NASA’s Neil Gehrels Swift Observatory (Swift), NASA’s Neutron Interior Composition Explorer (NICER), the University of Hawaii 2.2-meter telescope (UH88), and the Las Cumbres Observatory Global Telescope (LCOGT) Network. During the ∼25 days of TESS observations, we acquired three simultaneous UV/X-ray observations using Swift that total ∼18 ks, 21 simultaneous epochs totaling ∼98 ks of X-ray data using NICER, one observation (∼3 hr) with UH88, and one observation (∼3 hr) with LCOGT. We identified 56 flares in the TESS light curve with estimated energies in the range log E T (erg) = (30.5–33.2), nine flares in the Swift UVM2 light curve with estimated energies in the range log E UV (erg) = (29.3–31.1), 14 flares in the NICER light curve with estimated minimum energies in the range log E N (erg) = (30.5–32.3), and 1 flare in the LCOGT light curve with log E L (erg) = 31.6. We find that the flare frequency distributions (FFDs) of TESS and NICER flares have comparable slopes, β T = −0.67 ± 0.09 and β N = − 0.65 ± 0.19, and the FFD of UVOT flares has a shallower slope (β U = −0.38 ± 0.13). Furthermore, we do not find conclusive evidence for either the first ionization potential (FIP) or the inverse FIP effect during coronal flares on EV Lac.

First data for abundance diagnostics with SPICE, the EUV spectrometer on-board Solar Orbiter

<p>Linking solar activity on the surface and in the corona to the heliosphere is one of Solar Orbiter’s main goals. Its EUV spectrometer SPICE (SPectral Imaging of the Coronal Environment) will provide relative abundance measurements which will be key in this quest, as different structures on the Sun have different abundances as a consequence of the FIP (First Ionization Potential) effect. From the 16th to the 22nd of November 2020,  the Solar Orbiter remote sensing checkout window STP-122 was carried out. During this period of observations, SPICE was lucky to catch a small AR in its field of view. We carried out abundance specific observations in order to provide relative FIP bias measurements with SPICE. Furthermore, data from other types of observations carried out during that same week allow us to identify the spectral lines that could be used for abundance diagnostics. We take the SPICE instrument characteristics into account to give recommendations regarding the types of studies to carry out to obtain such abundance measurements.</p>

Simulating the FIP effect in coronal loops using a multi-species kinetic-fluid model

<p>We investigate abundance variations of heavy ions in coronal loops. We develop and exploit a multi-species model of the solar atmosphere (called <em>IRAP’s Solar Atmospheric Model</em>: <em>ISAM</em>) that solves for the transport of neutral and charged particles from the chromosphere to the corona. We investigate the effect of different mechanisms that could produce the First Ionization Potential (FIP) effect. We compare the effects of the thermal force and of the ponderomotive force. The propagation, reflection and dissipation of Alfvén waves is solved using two distinct models, the first one from <em>Chandran et al. (2011)</em> and the second one that is a more sophisticated turbulence model called <em>Shell-ATM</em>. <em>ISAM</em> solves a set of 16-moment transport equations for both neutrals and charged particles. Protons and heavy ions are heated by Alfvén waves, which then heat up the electrons via collision processes. We show preliminary results on composition distribution along a typical coronal loop and compare with typical FIP biases. This work was funded by the European Research Council through the project SLOW_SOURCE - DLV-819189.</p>

Investigating the Origin of the First Ionization Potential Effect With a Shell Turbulence Model

The enrichment of coronal loops and the slow solar wind with elements that have low First Ionization Potential, known as the FIP effect, has often been interpreted as the tracer of a common origin. A current explanation for this FIP fractionation rests on the influence of ponderomotive forces and turbulent mixing acting at the top of the chromosphere. The implied wave transport and turbulence mechanisms are also key to wave-driven coronal heating and solar wind acceleration models. This work makes use of a shell turbulence model run on open and closed magnetic field lines of the solar corona to investigate with a unified approach the influence of magnetic topology, turbulence amplitude and dissipation on the FIP fractionation. We try in particular to assess whether there is a clear distinction between the FIP effect on closed and open field regions.

Element Abundances and FIP: SEPs, Corona, and Solar Wind

We have used abundance measurements to identify the sources and the physical processes of acceleration and transport of SEPs. Here we study energetic particles themselves as samples of the solar corona that is their origin, distinguishing the corona from the photosphere and the SEPs from the solar wind. Theoretically, differences in the first ionization potential “FIP effect” may distinguish closed- and open-field regions at the base of the corona, which may also distinguish SEPs from the solar wind. There is not a single coronal FIP effect, but two patterns, maybe three. Are there variations? What about He?

Spectropolarimetric fluctuations in a sunspot chromosphere

The instrumental advances made in this new era of 4 m class solar telescopes with unmatched spectropolarimetric accuracy and sensitivity will enable the study of chromospheric magnetic fields and their dynamics with unprecedented detail. In this regard, spectropolarimetric diagnostics can provide invaluable insight into magneto-hydrodynamic (MHD) wave processes. MHD waves and, in particular, Alfvénic fluctuations associated with particular wave modes were recently recognized as important mechanisms not only for the heating of the outer layers of the Sun’s atmosphere and the acceleration of the solar wind, but also for the elemental abundance anomaly observed in the corona of the Sun and other Sun-like stars (also known as first ionization potential) effect. Here, we take advantage of state-of-the-art and unique spectropolarimetric Interferometric BIdimensional Spectrometer observations to investigate the relation between intensity and circular polarization (CP) fluctuations in a sunspot chromosphere. Our results show a clear link between the intensity and CP fluctuations in a patch which corresponds to a narrow range of magnetic field inclinations. This suggests the presence of Alfvénic perturbations in the sunspot. This article is part of the Theo Murphy meeting issue ‘High-resolution wave dynamics in the lower solar atmosphere’.

Relative abundance diagnostics with SPICE, the EUV spectrometer on-board Solar Orbiter

<p>With the launches of Parker Solar Probe and Solar Orbiter, we are closer than ever to linking solar activity on the surface and in the corona to the inner heliosphere. In this quest, relative abundance measurements will be key as different structures on the Sun have different abundances as a consequence of the FIP (First Ionization Potential) effect.</p><p>Comparing in-situ and remote sensing composition data, coupled with modeling, will allow us to trace back the source of heliospheric plasma. Solar Orbiter has a unique combination of in-situ and remote sensing instruments that will hopefully allow us to make such comparisons.</p><p>High telemetry will not always be available with SPICE (SPectral Imaging of the Coronal Environment), the EUV spectrometer on board Solar Orbiter. We have therefore developed a method for measuring relative abundances that is both telemetry efficient and reliable. Unlike methods based on Differential Emission Measure (DEM) inversion, the Linear Combination Ratio (LCR) method does not require a large number of spectral lines. This new method is based on optimized linear combinations of only a few UV spectral lines. We present some abundance diagnostics applied to synthesized radiances of spectral lines observable by SPICE.</p>