The effect of short-range interaction and correlations on the charge and electric field distribution in a model solid electrolyte

A simple lattice model of a solid electrolyte presented as a xy-slab geometry system of mobile cations on a background of energetic landscape of the host system and a compensating field of uniformly distributed anions is studied. The system is confined in the z-direction between two oppositely charged walls, which are in parallel to xy-plane. Besides the long-range Coulomb interactions appearing in the system, the short-range attractive potential between cations is considered in our study. We propose the mean field description of this model and extend it by taking into account correlation effects at short distances. Using the free energy minimization at each of z-coordinates, the corresponding set of non-linear equations for the chemical potential is derived. The set of equations was solved numerically with respect to the charge density distribution in order to calculate the cations distribution profile and the electrostatic potential in the system along z-direction under different conditions. An asymmetry of charge distribution profile with respect to the midplane of the system is observed. The effects of the short-range interactions and pair correlations on the charge and electric field distributions are demonstrated

Truncation procedure for high order reduced distribution functions

The concept of the average force potentials is used to develop the truncation procedure for an arbitrary equation of the chain. The closed system of integral equations for the average force potentials is formulated. In the case when the truncation approximation involves the four-particle distribution function the expression for the configurational integral is derived. The internal energy and the pressure calculated in terms of the binary distribution function are thermodynamically compatible

Orientational dependence of the selfdiffusion tensor and relaxation time spectra for nematic phase of hard ellipsoid particles

The tensors of friction coefficients and relaxation times are calculated in the Enskog approximation at fixed orientation of a target particle. The angular dependence of the latter makes possible to introduce the velocity relaxation time spectra. So the Enskog theory originally operating with a single relaxation time allows to incorporate the whole spectrum when the selfdiffusion coefficients are considered

The DNA relaxation activity and covalent complex accumulation of Mycobacterium tuberculosis topoisomerase I can be assayed in Escherichia coli: application for identification of potential FRET-dye labeling sites

<p>Abstract</p> <p>Background</p> <p><it>Mycobacterium tuberculosis </it>topoisomerase I (MtTOP1) and <it>Escherichia coli </it>topoisomerase I have highly homologous transesterification domains, but the two enzymes have distinctly different C-terminal domains. To investigate the structure-function of MtTOP1 and to target its activity for development of new TB therapy, it is desirable to have a rapid genetic assay for its catalytic activity, and potential bactericidal consequence from accumulation of its covalent complex.</p> <p>Results</p> <p>We show that plasmid-encoded recombinant MtTOP1 can complement the temperature sensitive <it>topA </it>function of <it>E. coli </it>strain AS17. Moreover, expression of MtTOP1-G116 S enzyme with the TOPRIM mutation that inhibits DNA religation results in SOS induction and loss of viability in <it>E. coli</it>. The absence of cysteine residues in the MtTOP1 enzyme makes it an attractive system for introduction of potentially informative chemical or spectroscopic probes at specific positions via cysteine mutagenesis. Such probes could be useful for development of high throughput screening (HTS) assays. We employed the AS17 complementation system to screen for sites in MtTOP1 that can tolerate cysteine substitution without loss of complementation function. These cysteine substitution mutants were confirmed to have retained the relaxation activity. One such mutant of MtTOP1 was utilized for fluorescence probe incorporation and fluorescence resonance energy transfer measurement with fluorophore-labeled oligonucleotide substrate.</p> <p>Conclusions</p> <p>The DNA relaxation and cleavage complex accumulation of <it>M. tuberculosis </it>topoisomerase I can be measured with genetic assays in <it>E. coli</it>, facilitating rapid analysis of its activities, and discovery of new TB therapy targeting this essential enzyme.</p

Truncation procedure for high order reduced distribution functions

The problem of the compatibility of the results obtained from approximate expressions for the junior distribution functions is viewed under a broad aspect. This paper concerns the com­patibility of the calculated values of not only the energy and pressure but also of the higher-order derivatives of the free energy with respect to the thermodynamic variables (such as the heat capacity) as well as of the chain of integro-differential equations, the normalization relations, and the satisfaction of the correlation weakening conditions. The degree of greement with the requirements mentioned is suggested to be useful as a possible a priori measure of plicability of a certain approximation adopted or calculating the correlation functions over a wide range of thermodynamic variables. The consideration is made within the framework of the conditional distribution method

Influence of interparticle correlations on electrophysical properties of solid electrolyte

Solid electrolytes remain an area of intensive scientific activity due to their great potential in industrial applications like rechargeable batteries, fuel cells, supercapacitors, memory devices, etc. Their models can be considered as mobile charges of one kind in the presence of a compensating background

Газификация низкосортных топлив в пульсирующем слое

The paper provides description of a gas generator with a pulsating layer. Some hydrodynamic and heat-transfer peculiar features of the processes occurring in the gas generator with the pulsating layer have been presented in the paper.Приведено описание газогенератора с пульсирующим слоем, а также некоторые гидродинамические и теплообменные особенности процессов, протекающих в газогенераторе с пульсирующим слоем

Особенности протекания газодинамических процессов в пульсирующем слое

The paper considers an impulse structure of gas flow in low-frequency pulsating layer. An influence of pulsation frequency on layer resistance is taken into account in the paper.Рассмотрена структура импульсов газового потока в низкочастотном пульсирующем слое. Учтено влияние частоты пульсаций на сопротивление слоя

Inhibition of Mg2+ binding and DNA religation by bacterial topoisomerase I via introduction of an additional positive charge into the active site region

Among bacterial topoisomerase I enzymes, a conserved methionine residue is found at the active site next to the nucleophilic tyrosine. Substitution of this methionine residue with arginine in recombinant Yersinia pestis topoisomerase I (YTOP) was the only substitution at this position found to induce the SOS response in Escherichia coli. Overexpression of the M326R mutant YTOP resulted in ∼4 log loss of viability. Biochemical analysis of purified Y. pestis and E. coli mutant topoisomerase I showed that the Met to Arg substitution affected the DNA religation step of the catalytic cycle. The introduction of an additional positive charge into the active site region of the mutant E. coli topoisomerase I activity shifted the pH for optimal activity and decreased the Mg2+ binding affinity. This study demonstrated that a substitution outside the TOPRIM motif, which binds Mg2+directly, can nonetheless inhibit Mg2+ binding and DNA religation by the enzyme, increasing the accumulation of covalent cleavage complex, with bactericidal consequence. Small molecules that can inhibit Mg2+ dependent religation by bacterial topoisomerase I specifically could be developed into useful new antibacterial compounds. This approach would be similar to the inhibition of divalent ion dependent strand transfer by HIV integrase in antiviral therapy

Genetic instability and anti-HPV immune response as drivers of infertility associated with HPV infection

Funding Information: RFBR grant 17–54-30002, Ministry of Science and Higher Education of the Russian Federation (Agreement No. 075–15–2019-1660) to Olga Smirnova. Publisher Copyright: © 2021, The Author(s).Human papillomavirus (HPV) is a sexually transmitted infection common among men and women of reproductive age worldwide. HPV viruses are associated with epithelial lesions and cancers. HPV infections have been shown to be significantly associated with many adverse effects in reproductive function. Infection with HPVs, specifically of high-oncogenic risk types (HR HPVs), affects different stages of human reproduction, resulting in a series of adverse outcomes: 1) reduction of male fertility (male infertility), characterized by qualitative and quantitative semen alterations; 2) impairment of couple fertility with increase of blastocyst apoptosis and reduction of endometrial implantation of trophoblastic cells; 3) defects of embryos and fetal development, with increase of spontaneous abortion and spontaneous preterm birth. The actual molecular mechanism(s) by which HPV infection is involved remain unclear. HPV-associated infertility as Janus, has two faces: one reflecting anti-HPV immunity, and the other, direct pathogenic effects of HPVs, specifically, of HR HPVs on the infected/HPV-replicating cells. Adverse effects observed for HR HPVs differ depending on the genotype of infecting virus, reflecting differential response of the host immune system as well as functional differences between HPVs and their individual proteins/antigens, including their ability to induce genetic instability/DNA damage. Review summarizes HPV involvement in all reproductive stages, evaluate the adverse role(s) played by HPVs, and identifies mechanisms of viral pathogenicity, common as well as specific for each stage of the reproduction process.publishersversionPeer reviewe