A Study of the Mechanism of Action of Zervamicin IIB Peptide Antibiotic by Molecular Dynamics Simulation

We model mechanism of action of a channel-forming peptide antibiotic, zervamicin IIB, by molecular dynamics (MD) simulation. Interaction of this peptide with neutral and negatively charged lipid bilayers is investigated. It is found that charge of membrane surface influences the orientation of zervamicin IIB molecule, that may in turn effect its permeation into the membrane. On this basis we propose modifications to ZrvIIB structure that may increase its affinity towards the prokaryotic cellular membrane. Zervamicin IIB transmembrane channels are modeled as bundles consisting of 4, 5 and 6 individual peptide monomers. Our results suggest that four monomers don’t form a stable water-filled ion channel. Thus the channel with the least number of monomers (and the lowest conductance level by literature data) is a pentamer

Molecular alliance of Lymantria dispar multiple nucleopolyhedrovirus and a short unmodified antisense oligonucleotide of its anti-apoptotic IAP-3 gene: A novel approach for gypsy moth control

Baculovirus IAP (inhibitor-of-apoptosis) genes originated by capture of host genes. Unmodified short antisense DNA oligonucleotides (oligoDNAs) from baculovirus IAP genes can down-regulate specific gene expression profiles in both baculovirus-free and baculovirus-infected insects. In this study, gypsy moth (Lymantria dispar) larvae infected with multiple nucleopolyhedrovirus (LdMNPV), and LdMNPV-free larvae, were treated with oligoDNA antisense to the RING (really interesting new gene) domain of the LdMNPV IAP-3 gene. The results with respect to insect mortality, biomass accumulation, histological studies, RT-PCR, and analysis of DNA apoptotic fragmentation suggest that oligoRING induced increased apoptotic processes in both LdMNPV-free and LdMNPV-infected insect cells, but were more pronounced in the latter. These data open up possibilities for promising new routes of insect pest control using antisense phosphodiester DNA oligonucleotides

Photoluminescence quenching of dye molecules near a resonant silicon nanoparticle

Luminescent molecules attached to resonant colloidal particles are an important tool to study light-matter interaction. A traditional approach to enhance the photoluminescence intensity of the luminescent molecules in such conjugates is to incorporate spacer-coated plasmonic nanoantennas, where the spacer prevents intense non-radiative decay of the luminescent molecules. Here, we explore the capabilities of an alternative platform for photoluminescence enhancement, which is based on low-loss Mie-resonant colloidal silicon particles. We demonstrate that resonant silicon particles of spherical shape are more efficient for photoluminescence enhancement than their plasmonic counterparts in spacer-free configuration. Our theoretical calculations show that significant enhancement originates from larger quantum yields supported by silicon particles and their resonant features. Our results prove the potential of high-index dielectric particles for spacer-free enhancement of photoluminescence, which potentially could be a future platform for bioimaging and nanolasers

Multifold Emission Enhancement in Nanoimprinted Hybrid Perovskite Metasurfaces

Recent developments in the physics of high-index resonant dielectric nanostructures suggest alternative mechanisms for subwavelength light control driven by Mie resonances with a strong magnetic response that can be employed for the design of novel optical metasurfaces. Here we demonstrate metasurfaces based on nanoimprinted perovskite films optimized by alloying the organic cation part of perovskites. We reveal that such metasurfaces can exhibit a significant enhancement of both linear and nonlinear photoluminescence (up to 70 times) combined with advanced stability. Our results suggest a cost-effective approach based on nanoimprint lithography and combined with simple chemical reactions for creating a new generation of functional metasurfaces that may pave the way toward highly efficient planar optoelectronic metadevicesThe work was partially supported by the Australian Research Council. Partial financial support from the Ministry of Education and Science of the Russian Federation (Grant No. 14.Y26.31.0010 for optical measurements) and in the framework of Increase Competitiveness Program of NUST “MISiS” (No. K2-2015-014 for sample preparation) is acknowledged. We also appreciate the partial support from the Welch Foundation grant AT 16-17 and CONACYT for academic opportunities and support (visiting research of A.C.P.)

Genetics of psycho-emotional well-being: genome-wide association study and polygenic risk score analysis

BackgroundPsycho-emotional well-being is essential for living a life of satisfaction and fulfillment. However, depression and anxiety have become the leading mental health issues worldwide, according to the World Health Organization. Both disorders have been linked to stress and other psychological factors. Their genetic basis remains understudied.MethodsIn 2020–2021, the psycho-emotional well-being of 30,063 Russians with no known psychiatric history was assessed using the Hospital Anxiety and Depression Scale (HADS) for general mental health and the HADS subscale A (anxiety) for anxiety. Following the original instructions, an anxiety score of ≥11 points was used as the anxiety threshold. A genome-wide association study was performed to find associations between anxiety and HADS/HADS-A scores using linear and logistic regressions based on HADS/HADS-A scores as binary and continuous variables, respectively. In addition, the links between anxiety, sociodemographic factors (such as age, sex, and employment), lifestyle (such as physical activity, sleep duration, and smoking), and markers of caffeine and alcohol metabolism were analyzed. To assess the risk of anxiety, polygenic risk score modeling was carried out using open-access software and principal component analysis (PCA) to simplify the calculations (ROC AUC = 89.4 ± 2.2% on the test set).ResultsThere was a strong positive association between HADS/HADS-A scores and sociodemographic factors and lifestyle. New single-nucleotide polymorphisms (SNPs) with genome-wide significance were discovered, which had not been associated with anxiety or other stress-related conditions but were located in genes previously associated with bipolar disorder, schizophrenia, or emotional instability. The CACNA1C variant rs1205787230 was associated with clinical anxiety (a HADS-A score of ≥11 points). There was an association between anxiety levels (HADS-A scores) and genes involved in the activity of excitatory neurotransmitters: PTPRN2 (rs3857647), DLGAP4 (rs8114927), and STK24 (rs9517326).ConclusionOur results suggest that calcium channels and monoamine neurotransmitters, as well as SNPs in genes directly or indirectly affecting neurogenesis and synaptic functions, may be involved in the development of increased anxiety. The role of some non-genetic factors and the clinical significance of physiological markers such as lifestyle were also demonstrated

Molecular Alliance of Lymantria dispar Multiple Nucleopolyhedrovirus and a Short Unmodified Antisense Oligonucleotide of Its Anti-Apoptotic IAP-3 Gene: A Novel Approach for Gypsy Moth Control

Baculovirus IAP (inhibitor-of-apoptosis) genes originated by capture of host genes. Unmodified short antisense DNA oligonucleotides (oligoDNAs) from baculovirus IAP genes can down-regulate specific gene expression profiles in both baculovirus-free and baculovirus-infected insects. In this study, gypsy moth (Lymantria dispar) larvae infected with multiple nucleopolyhedrovirus (LdMNPV), and LdMNPV-free larvae, were treated with oligoDNA antisense to the RING (really interesting new gene) domain of the LdMNPV IAP-3 gene. The results with respect to insect mortality, biomass accumulation, histological studies, RT-PCR, and analysis of DNA apoptotic fragmentation suggest that oligoRING induced increased apoptotic processes in both LdMNPV-free and LdMNPV-infected insect cells, but were more pronounced in the latter. These data open up possibilities for promising new routes of insect pest control using antisense phosphodiester DNA oligonucleotides

Ice imaging in aircraft anti-icing fluid films using polarized light

Article presents how to enhance ice contrast in the visible spectrum by using ice birefringence and polarized light reflection. The method can be used for both visual inspection and automatic ice detection systems

Patient-specific RF safety assessment in MRI: Progress in creating surface-based human head and shoulder models

The interaction of electromagnetic (EM) fields with the human body during magnetic resonance imaging (MRI) is complex and subject specific. MRI radiofrequency (RF) coil performance and safety assessment typically includes numerical EM simulations with a set of human body models. The dimensions of mesh elements used for discretization of the EM simulation domain must be adequate for correct representation of the MRI coil elements, different types of human tissue, and wires and electrodes of additional devices. Examples of such devices include those used during electroencephalography, transcranial magnetic stimulation, and transcranial direct current stimulation, which record complementary information or manipulate brain states during MRI measurement. The electrical contact within and between tissues, as well as between an electrode and the skin, must also be preserved. These requirements can be fulfilled with anatomically correct surface-based human models and EM solvers based on unstructured meshes. Here, we report (i) our workflow used to generate the surface meshes of a head and torso model from the segmented AustinMan dataset, (ii) head and torso model mesh optimization for three-dimensional EM simulation in ANSYS HFSS, and (iii) several case studies of MRI RF coil performance and safety assessment