Teaching vibrational spectra to assign themselves.

A new paradigm for assigning vibrational spectra is described. Instead of proceeding from potential to Hamiltonian to eigenvalues/eigenvectors/intensities to spectrum, the new method goes "backwards" directly from spectrum to eigenvectors. The eigenvectors then "assign" the spectrum, in that they identify the basis states that contribute to each eigenvalue.

Quantum and classical IR spectra of (HCOOH), (DCOOH) and (DCOOD) using ab initio potential energy and dipole moment surfaces.

An accurate quantum mechanical description of the vibrational dynamics and IR spectra of molecules is illustrated here for the formic acid dimer, (HCOOH)2 and its isotopologues (DCOOH)2 and (DCOOD)2 in full dimensionality. The calculations make use of recent full-dimensional ab initio potential energy and dipole moment surfaces and are done with the code MULTIMODE. IR spectra are reported for the three dimers and also compared to available experimental spectra.

Chronic dexamethasone exposure retards growth without altering the digestive tract microbiota composition in goats.

Background: Dexamethasone (Dex), an artificially synthetic cortisol substitute, is commonly used as an anti-inflammatory drug, and is also employed to mimic the stress state experimentally. It is well known that chronic stress disturbs the gut microbiota community and digestive functions. However, no relevant studies have been conducted in ruminants.

A novel effector caspase (Caspase-3/7-1) involved in the regulation of immune homeostasis in Chinese mitten crab Eriocheir sinensis.

Caspases are a conserved family of cysteine proteases characterized by specificity for aspartic acid and play an essential role in cell apoptosis. In the present study, a novel effector caspase (designated as EsCaspase-3/7-1) was identified from Chinese mitten crab Eriocheir sinensis. The open reading frame of EsCaspase-3/7-1 cDNA was of 972 bp, encoding a polypeptide of 323 amino acids.

Phosphorus Radical-Initiated Cascade Reaction To Access 2-Phosphoryl-Substituted Quinoxalines.

An effective radical cascade cyclization strategy was developed, by which a wide range of 2-phosphoryl-substituted quinoxalines were prepared in one pot via reaction of ortho-diisocyanoarenes with diarylphosphine oxides in the presence of AgNO under mild reaction conditions.

Efficacy of urinary glucose for diabetes screening: a reconsideration.

Aims: Previous studies indicated that urinary glucose (UG) had a limited efficacy in diabetes screening. This study was designed to have a re-evaluation of its efficacy, taking into consideration the collection method of urine and the measurement approach for UG among Chinese adults.

Methods: This cross-sectional study enrolled a total of 7689 participants without known diabetes, who were fasted and asked to empty bladders before a 75 g glucose loading.

Two-Dimensional Morphology Enhances Light-Driven H Generation Efficiency in CdS Nanoplatelet-Pt Heterostructures.

Light-driven H generation using semiconductor nanocrystal heterostructures has attracted intense recent interest because of the ability to rationally improve their performance by tailoring their size, composition, and morphology. In zero- and one-dimensional nanomaterials, the lifetime of the photoinduced charge-separated state is still too short for H evolution reaction, limiting the solar-to-H conversion efficiency. Here we report that using two-dimensional (2D) CdS nanoplatelet (NPL)-Pt heterostructures, H generation internal quantum efficiency (IQE) can exceed 40% at pH 8.

Prognostic value of IL-6R mRNA in lung adenocarcinoma and squamous cell carcinoma.

Previous studies have demonstrated that the interleukin (IL)-6/ IL-6 receptor (IL-6R) signaling pathway contributes to the pathogenesis of lung cancer. Lung adenocarcinoma (LUAD) and lung squamous cell carcinoma (LUSC) are the two major pathological subtypes of non-small cell lung cancer (NSCLC). The present study aimed to elucidate the potential clinical prognosis and biological function of IL-6R mRNA expression in LUAD and LUSC.

Ultralong 1D Vacancy Channels for Rapid Atomic Migration during 2D Void Formation in Monolayer MoS.

High-energy irradiation of materials can lead to void formation due to the aggregation of vacancies, reducing the local stress in the system. Studying void formation and its interplay with vacancy clusters in bulk materials at the atomic level has been challenging due to the thick volume of 3D materials, which generally limits high-resolution transmission electron microscopy. The thin nature of 2D materials is ideal for studying fundamental material defects such as dislocations and crack tips and has potential to reveal void formation by vacancy aggregation in detail.

Watt-level 193 nm source generation based on compact collinear cascaded sum frequency mixing configuration.

A compact, dual-stage, collinear-cascaded sum-frequency mixing configuration is presented for generating 193 nm sources. Due to the less-introduced, deep-ultraviolet optical components, the system is less prone to damage. In our proof-of-concept experiments, a 1030 nm laser and a 1553 nm laser synchronized to each other were used as drivers and an average power of ~0.

[Generation of a new strain of NOD/SCID/IL2Rγ mice with targeted disruption of Prkdc and IL2Rγ genes using CRISPR/Cas9 system].

Objective: The NOD/SCID/IL2Rγ (NSG) mouse strain is the most widely used immunodeficient strain for xenograft transplantation. However, the existing SCID mutation is a spontaneous mutation of the gene, which leads to leaky T cell developmental block and difficulty in genotyping. It is therefore important to develop a new strain of NSG mice with targeted disruption of and genes.

High-dimensional fitting of sparse datasets of CCSD(T) electronic energies and MP2 dipole moments, illustrated for the formic acid dimer and its complex IR spectrum.

We present high-level, coupled-mode calculations of the infrared spectrum of the cyclic formic acid dimer. The calculations make use of full-dimensional, ab initio potential energy and dipole moment surfaces. The potential is a linear least-squares fit to 13 475 CCSD(T)-F12a/haTZ (haTZ means aug-cc-pVTZ basis set for O and C, and cc-pVTZ for H) energies, and the dipole moment surface is a fit to the dipole components, calculated at the MP2/haTZ level of theory.

Expression of PERK-eIF2α-ATF4 pathway signaling protein in the progression of hepatic fibrosis in rats.

Objective: This study aims to observe changes in the expression of the hepatic endoplasmic reticulum stress PERK-eIF2α-ATF4 signaling pathway protein in the progression of CCl-induced hepatic fibrosis in rats.

Methods: Male Wistar rats were sacrificed at the end of the 2, 4, 8 and 12 weeks, respectively. A specific test was performed to compare the pathological changes of hepatic tissues in the model and normal groups.

Dexamethasone impacts zinc levels in goats by regulating zinc transportation in the colon and the metabolism in the liver.

The aim of this study was to investigate the effects of dexamethasone (DEX) on zinc metabolism in goats. In this study, 10 goats were randomly divided into two groups. One group was injected with dexamethasone (Dex group) and the other group was injected with saline (Con group).

Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces.

The mathematical representation of large data sets of electronic energies has seen substantial progress in the past 10 years. The so-called Permutationally Invariant Polynomial (PIP) representation is one established approach. This approach dates from 2003, when a global potential energy surface (PES) for CH was reported using a basis of polynomials that are invariant with respect to the 120 permutations of the five equivalent H atoms.

A novel JNK is involved in immune response by regulating IL expression in oyster Crassostrea gigas.

The c-Jun N-terminal kinase (JNK) is a member of mitogen-activated protein kinases (MAPK) highly conserved from yeast to mammals and participates in regulating many physiological and pathological processes. In the present study, a novel JNK was identified from oyster Crassostrea gigas (designated as CgJNK) and its biological functions were investigated in response against lipopolysaccharide (LPS) stimulation. The CgJNK consists of 415 amino acids, which includes a serine/threonine protein kinase (S_TKc) domain with a conserved Thr-Pro-Tyr (TPY) motif.

A novel caspase-associated recruitment domain (CARD) containing protein (CgCARDCP-1) involved in LPS recognition and NF-κB activation in oyster (Crassostrea gigas).

Caspase-associated recruitment domain (CARD) containing proteins play critical roles in molecular interaction and regulation of various signaling pathways, such as the activation of caspase and NF-κB singling pathway in the process of apoptosis or inflammation. In the present study, a novel CARD containing protein (designed CgCARDCP-1) was identified and characterized from oyster Crassostrea gigas. Molecular feature analysis revealed that, the open reading frame (ORF) of CgCARDCP-1 gene was 759 bp encoding a polypeptide of 253 amino acids with a conserved N-terminal CARD domain and two transcriptional coactivator p15 (PC4) domains in C-terminus.

[Expression of Gene in Invasive Breast Cancer and Its Clinical Significance in Promoter Methylation].

Objective: To investigate the expression of mRNA of aspartyl/asparaginyl beta-hydroxylase gene in invasive breast cancer (IBC) and the relationship between methylation of gene promoter and clinicopathological parameters.

Methods: In 91 cases of breast cancer tissues and matched normal tissues (MNT),mRNA expression of the gene was detected by reverse transcription of real-time fluorescence quantification PCR and the methylation status of CpG island in the gene promoter region was detected by methylation specific PCR (MSP).And the relationship between the expression and the clinicopathological features of breast cancer was analyzed.

IR Spectra of (HCOOH) and (DCOOH): Experiment, VSCF/VCI, and Ab Initio Molecular Dynamics Calculations Using Full-Dimensional Potential and Dipole Moment Surfaces.

We report quantum VSCF/VCI and ab initio molecular dynamics (AIMD) calculations of the IR spectra of (HCOOH) and (DCOOH), using full-dimensional, ab initio potential energy and dipole moment surfaces (PES and DMS). These surfaces are fits, using permutationally invariant polynomials, to 13 475 ab initio CCSD(T)-F12a electronic energies and MP2 dipole moments. Here "AIMD" means using these ab initio potential and dipole moment surfaces in the MD calculations.

Sex differences in extinction to negative stimuli: Event-related brain potentials.

There are controversial observations regarding whether females have a longer time to extinction than men, which may be related to different levels of conditioning acquisition and/or the influence of the menstrual cycle. We explored the electrophysiological evidence of sex differences in extinction.In this study, females in the luteal phase and menstrual phase were examined for event-related potential (ERP) and evidence of attention allocation in the conditioning model using electroencephalogram recordings.

Effect of dietary chitosan oligosaccharide supplementation on the pig ovary transcriptome.

Fecundity improvement is one of the most important economic traits for the swine industry as it significantly increases production efficiency. Intriguingly, chitosan oligosaccharide (COS), a biomaterial with an active amino group, could promote sow reproductive performance. Therefore, we investigated the effects of dietary COS supplementation on the gene expression differences in the ovaries of sows using the RNA-Seq method.

A novel fucolectin from Apostichopus japonicus with broad PAMP recognition pattern.

F-type lectin (also known as fucolectin) is a newly identified family of fucose binding lectins with the sequence characters of a fucose binding motif and a unique lectin fold (the "F-type" fold). In the present study, a fucolectin was identified from sea cucumber Apostichopus japonicus (designated AjFL-1). The open reading frame (ORF) of AjFL-1 was of 546 bp, encoding a polypeptide of 181 amino acids with a predicted molecular mass of about 20 kDa.

Effects of chronic dexamethasone administration on hyperglycemia and insulin release in goats.

Background: Dexamethasone (Dex), a synthetic glucocorticoid, is among the most commonly used drugs worldwide in animals and humans as an anti-inflammatory and immunosuppressive agent. GC has profound effects on plasma glucose level and other metabolic conditions. However, the effect of prolonged use of Dex on glucose metabolism in ruminants is still unclear.

Exploring differentially expressed genes related to metabolism by RNA-Seq in goat liver after dexamethasone treatment.

Chronic stress severely threatens the welfare and health of animals and humans. In order to study the effects of chronic stress on metabolism, de novo transcriptome sequencing was used to generate the expressed sequence tag dataset for the goat, using nextgeneration sequencing technology. For this study, consecutive dexamethasone (Dex) injection was used in 10 healthy male goats (body weight 25 ± 1.