Configuration sampling in multi-component multi-sublattice systems enabled by ab Initio Configuration Sampling Toolkit (abICS)

Simulation of the intermediate levels of disorder found in multi-component multi-sublattice systems in various functional materials is a challenging issue, even for state-of-the-art methodologies based on first-principles calculation. Here, we introduce our open-source package ab Initio Configuration Sampling Toolkit (abICS), which combines high-throughput first-principles calculations, machine learning, and parallel extended ensemble sampling in an active learning setting to enable such simulations. The theoretical background is reviewed in some detail followed by brief notes on usage of the software. In addition, our recent applications of abICS to multi-component ionic systems and their interfaces for energy applications are reviewed as demonstration of the power of this approach.Comment: 25 pages, 6 figure

H-wave -- A Python package for the Hartree-Fock approximation and the random phase approximation

H-wave is an open-source software package for performing the Hartree--Fock approximation (HFA) and random phase approximation (RPA) for a wide range of Hamiltonians of interacting fermionic systems. In HFA calculations, H-wave examines the stability of several symmetry-broken phases, such as anti-ferromagnetic and charge-ordered phases, in the given Hamiltonians at zero and finite temperatures. Furthermore, H-wave calculates the dynamical susceptibilities using RPA to examine the instability toward the symmetry-broken phases. By preparing a simple input file for specifying the Hamiltonians, users can perform HFA and RPA for standard Hamiltonians in condensed matter physics, such as the Hubbard model and its extensions. Additionally, users can use a Wannier90-like format to specify fermionic Hamiltonians. A Wannier90 format is implemented in RESPACK to derive ab initio Hamiltonians for solids. HFA and RPA for the ab initio Hamiltonians can be easily performed using H-wave. In this paper, we first explain the basis of HFA and RPA, and the basic usage of H-wave, including download and installation. Thereafter, the input file formats implemented in H-wave, including the Wannier90-like format for specifying the interacting fermionic Hamiltonians, are discussed. Finally, we present several examples of H-wave such as zero-temperature HFA calculations for the extended Hubbard model on a square lattice, finite-temperature HFA calculations for the Hubbard model on a cubic lattice, and RPA in the extended Hubbard model on a square lattice.Comment: 15 pages, 7 figure

Possible association between Interleukin-1beta gene and schizophrenia in a Japanese population

Background: Several lines of evidence have implicated the pro-inflammatory cytokine interleukin-1beta (IL-1 beta) in the etiology of schizophrenia. Although a number of genetic association studies have been reported, very few have systematically examined gene-wide tagging polymorphisms. Methods: A total of 533 patients with schizophrenia (302 males: mean age +/- standard deviation 43.4 +/- 13.0 years; 233 females; mean age 44.8 +/- 15.3 years) and 1136 healthy controls (388 males: mean age 44.6 +/- 17.3 years; 748 females; 46.3 +/- 15.6 years) were recruited for this study. All subjects were biologically unrelated Japanese individuals. Five tagging polymorphisms of IL-1 beta gene (rs2853550, rs1143634, rs1143633, rs1143630, rs16944) were examined for association with schizophrenia. Results: Significant difference in allele distribution was found between patients with schizophrenia and controls for rs1143633 (P = 0.0089). When the analysis was performed separately in each gender, significant difference between patients and controls in allele distribution of rs1143633 was observed in females (P = 0.0073). A trend towards association was also found between rs16944 and female patients with schizophrenia (P = 0.032). Conclusions: The present study shows the first evidence that the IL-1 beta gene polymorphism rs1143633 is associated with schizophrenia susceptibility in a Japanese population. The results suggest the possibility that the influence of IL-1 beta gene variations on susceptibility to schizophrenia may be greater in females than in males. Findings of the present study provide further support for the role of IL-1 beta in the etiology of schizophrenia

天日干しおよび浸透圧脱水法によるアジ干物調製における成分の変化

The dried horse mackerels were prepared by sun drying or osmotic dehydrating method and the changes of lipids and proteins were examined. The amounts of phospholipids decreased and those of free fatty acids increased during sun drying. The peroxide and carbonyl values were increased by both of sun drying and osmotic dehydrating method. These suggested the occurrence of lipid oxidation even at lower temperatures such as 5±1℃. The acid value (AV) increased with time during sun drying, while the changes of AV were not observed by osmotic dehydrating method. The thiobarbituric acid value was increased in salt-dried samples by osmotic dehydrating method. This may indicate the inhibitory effect of lipid oxidation by salt. The volatile basic nitrogen compounds and trimethylamine, components as cause of fish odor, increased markedly in tasted with mirin and sun-dried fish and sun-dried fish without seasoning with time, compared with those in salted sun-dried fish

一般家庭における揚げもの調理について

A questionnaire survey of the usage of frying oils in households was carried out and the following results were obtained. 1)About 60% of the subjects used receptacles with filters to store used frying oil and kept it in a cool, dark place. Fresh oil was added to the used oil by about half of the subjects, which was significantly more than other responses(p<0.01). This was done because it was considered to promote longer life spans of the frying oil. 2)Most subjects judged the level of deterioration of used frying oil from the color and turbidity. Used oil was discarded after being absorbed by paper or cloth. The subjects did not consider recycling of the used frying oil. 3)The types of fried foods varied with the members of households. Breaded and fried foods, such as breaded pork cutlets were more often eaten in households with members in the 0-19 age group(p<0.01), while "tempura" was often eaten when members were in the over 60-year age group (p<0.01)

Current trends in drug metabolism and pharmacokinetics.

Pharmacokinetics (PK) is the study of the absorption, distribution, metabolism, and excretion (ADME) processes of a drug. Understanding PK properties is essential for drug development and precision medication. In this review we provided an overview of recent research on PK with focus on the following aspects: (1) an update on drug-metabolizing enzymes and transporters in the determination of PK, as well as advances in xenobiotic receptors and noncoding RNAs (ncRNAs) in the modulation of PK, providing new understanding of the transcriptional and posttranscriptional regulatory mechanisms that result in inter-individual variations in pharmacotherapy; (2) current status and trends in assessing drug-drug interactions, especially interactions between drugs and herbs, between drugs and therapeutic biologics, and microbiota-mediated interactions; (3) advances in understanding the effects of diseases on PK, particularly changes in metabolizing enzymes and transporters with disease progression; (4) trends in mathematical modeling including physiologically-based PK modeling and novel animal models such as CRISPR/Cas9-based animal models for DMPK studies; (5) emerging non-classical xenobiotic metabolic pathways and the involvement of novel metabolic enzymes, especially non-P450s. Existing challenges and perspectives on future directions are discussed, and may stimulate the development of new research models, technologies, and strategies towards the development of better drugs and improved clinical practice

女子大生の健康観と食生活について

A questionnaire survey of the consciousness of health and dietary style was conducted among 507 female students.Many students were found to be interested in maintaining good health, but they were more interested in "love", "amusement or pleasure" and "fashion". Most of the students obtained information concerning health and nutrition from mass media sources. Most students considered that the most important factor for good health was "sleep", not "exercise". Foods which students tried to eat were milk and dairy products and colored vegetables. They identified foods offering easily available, good balanced nutrients as being "healthy" foods. They preferred mostly "a la carte" or "fast foods" when they ate out with the choice varying with the cost and how they were feeling at the time. Not much consideration was given to a balanced diet or calorie intake. Students who were more interested in their health paid more attention to balanced diets (p<0.01), exercised more often (p<0.01) and scored higher on the evaluation of their dietary style (p<0.01)

Comparison of the Changes in the Structure of the Transverse Arch of the Normal and Hallux Valgus Feet under Different Loading Positions

The transverse arch of the foot receives and transfers loads during gait. We aim to identify the difference in its structure between normal feet and hallux valgus (HV) feet and the effects of loading. Two groups, Without-HV and With-HV (HV &ge; 20&deg;), were assessed using a weight-bearing plantar ultrasound imaging device to view the structure of the transverse arch. Measurements were recorded in sitting, quiet standing, and 90% weight-shift (90% W.S.) loading positions on the tested foot. Images were then processed using ImageJ software to analyze the transverse arch length (TAL), the length between the metatarsal heads (MTHs), transverse arch height (TAH), and the height of each MTH. TAL significantly increased in all positions in the With-HV group compared to that in the Without-HV group. It also increased in both groups under loading. TAH was not significantly higher in the With-HV group than in the Without-HV group in sitting and standing positions, except in the 90% W.S position, where both groups showed similar results. TAH decreased in both groups under loading. In summary, the structure of the transverse arch changes in HV feet and under loading conditions. This finding will help understand the structural differences between normal and HV feet and help resolve shoe fit problems in individuals with HV deformity