Computer Simulations of the interaction between SARS-CoV-2 spike glycoprotein and different surfaces

A prominent feature of coronaviruses is the presence of a large glycoprotein spike protruding from a lipidic membrane. This glycoprotein spike determines the interaction of coronaviruses with the environment and the host. In this paper, we perform all atomic molecular dynamics simulations of the interaction between the SARS-CoV-2 trimeric glycoprotein spike and surfaces of materials. We considered a material with high hydrogen bonding capacity (cellulose) and a material capable of strong hydrophobic interactions (graphite). Initially, the spike adsorbs to both surfaces through essentially the same residues belonging to the receptor binding subunit of its three monomers. Adsorption onto cellulose stabilizes in this configuration, with the help of a large number of hydrogen bonds developed between cellulose and the three receptor-binding domains of the glycoprotein spike. In the case of adsorption onto graphite, the initial adsorption configuration is not stable and the surface induces a substantial deformation of the glycoprotein spike with a large number of adsorbed residues not pertaining to the binding subunits of the spike monomers.This work was supported by the Spanish Ministry of Science and Innovation through grant RTI2018-096273-B-I00 and the “Severo Ochoa” Grant SEV-2015-0496 for Centres of Excellence in R&D awarded to ICMAB. We thank the CESGA supercomputing center for computer time and technical support at the Finisterrae supercomputer. D. C. Malaspina is supported by the European Union Horizon 2020 research and innovation programme under Marie Sklodowska-Curie grant agreement No. 6655919.Peer reviewe

The water supercooled regime as described by four common water models

The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models a temperature rescaling is necessary. In this paper we introduce a rescaling using the melting temperature and the temperature corresponding to the maximum of the heat capacity to evaluate four common water models (TIP4P-Ew, TIP4P-2005, TIP5P-Ew and Six-Sites) in the supercooled regime. Although all the models show the same general qualitative behavior, the TIP5P-Ew appears as the best representation of the supercooled regime when the rescaled temperature is used. We also analyze, using thermodynamic arguments, the critical nucleus size for ice growth. Finally, we speculate on the possible reasons why atomistic models do not usually crystalize while the coarse grained mW model do crystallize.Comment: 8 pages, 8 figure

Planck Low Frequency Instrument: Beam Patterns

The Low Frequency Instrument on board the ESA Planck satellite is coupled to the Planck 1.5 meter off-axis dual reflector telescope by an array of 27 corrugated feed horns operating at 30, 44, 70, and 100 GHz. We briefly present here a detailed study of the optical interface devoted to optimize the angular resolution (10 arcmin at 100 GHz as a goal) and at the same time to minimize all the systematics coming from the sidelobes of the radiation pattern. Through optical simulations, we provide shapes, locations on the sky, angular resolutions, and polarization properties of each beam.Comment: On behalf of the Planck collaboration. 3 pages, 1 figure. Article published in the Proceedings of the 2K1BC Experimental Cosmology at millimetre wavelength

The Planck-LFI instrument: analysis of the 1/f noise and implications for the scanning strategy

We study the impact of the 1/f noise on the PLANCK Low Frequency Instrument (LFI) osbervations (Mandolesi et al 1998) and describe a simple method for removing striping effects from the maps for a number of different scanning stategies. A configuration with an angle between telescope optical axis and spin-axis just less than 90 degrees (namely 85 degress) shows good destriping efficiency for all receivers in the focal plane, with residual noise degradation < 1-2 %. In this configuration, the full sky coverage can be achieved for each channel separately with a 5 degrees spin-axis precession to maintain a constant solar aspect angle.Comment: submitted to Astronomy and Astrophysics, 12 pages, 15 PostSript figure

Determination of fipronil LD50 for the brazilian bee Melipona scutellaris

To better understand the sensitivity of the models represented by Apis mellifera L., 1758 in toxicology studies of insecticides to bees, the aim of this study was to determine the LD50 of fipronil by topical application on the stingless bees Melipona scutellaris Latreille, 1811. Foraging bees were collected at the nest entrance and in laboratory anesthetized with CO2 for applying 1.0 μL of fipronil solution on the pronotum. Each group of treatments was made with thirteen bees divided in three cages, while in the control treatments the bees received only acetone. During the assay, the behavior and the number of dead bees were registered. The results showed that the insecticide fipronil applied topically was harmful to M. scutellaris and for A. mellifera, where the LD50 for 48 hours was 0.41 ng a.i./bee or 4.1 ng a.i./ g of bee. Comparing the LD50 values here obtained with the stingless bee M. scutellaris and those of A. mellifera in literature, we can conclude that the native bees are more sensitive to fipronil than the allochtonous bee, suggesting that further studies should be accomplished to determine the real hazard of pesticides to natives bees. Keywords: stingless bees, pesticides, phenylpyrazole, toxicity, LD5

Acute thiamethoxam toxicity in honeybees is not enhanced by common fungicide and herbicide and lacks stress-induced changes in mRNA splicing

Securing food supply for a growing population is a major challenge and heavily relies on the use of agrochemicals to maximize crop yield. It is increasingly recognized, that some neonicotinoid insecticides have a negative impact on non-target organisms, including important pollinators such as the European honeybee Apis mellifera. Toxicity of neonicotinoids may be enhanced through simultaneous exposure with additional pesticides, which could help explain, in part, the global decline of honeybee colonies. Here we examined whether exposure effects of the neonicotinoid thiamethoxam on bee viability are enhanced by the commonly used fungicide carbendazim and the herbicide glyphosate. We also analysed alternative splicing changes upon pesticide exposure in the honeybee. In particular, we examined transcripts of three genes: (i) the stress sensor gene X box binding protein-1 (Xbp1), (ii) the Down Syndrome Cell Adhesion Molecule (Dscam) gene and iii) the embryonic lethal/abnormal visual system (elav) gene, which are important for neuronal function. Our results showed that acute thiamethoxam exposure is not enhanced by carbendazim, nor glyphosate. Toxicity of the compounds did not trigger stress-induced, alternative splicing in the analysed mRNAs, thereby leaving dormant a cellular response pathway to these man-made environmental perturbations