Intermolecular Vibration Energy Transfer Process in Two CL-20-Based Cocrystals Theoretically Revealed by Two-Dimensional Infrared Spectra.

Inspired by the recent cocrystallization and theory of energetic materials, we theoretically investigated the intermolecular vibrational energy transfer process and the non-covalent intermolecular interactions between explosive compounds. The intermolecular interactions between 2,4,6-trinitrotoluene (TNT) and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and between 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) and CL-20 were studied using calculated two-dimensional infrared (2D IR) spectra and the independent gradient model based on the Hirshfeld partition (IGMH) method, respectively. Based on the comparison of the theoretical infrared spectra and optimized geometries with experimental results, the theoretical models can effectively reproduce the experimental geometries.

Rationally Designing Metal-Organic Frameworks Based on [Ln] Magnetic Building Blocks Utilizing 2-Hydroxyisophthalate and Fine-Tuning the Magnetic Properties of Dy Analogues by Terminal Coordinated Solvents.

By utilizing the 2-hydroxyisophthalic acid (HipO) ligand, 2D metal-organic frameworks (MOFs) featuring rare O-bridged [Ln]-magnetic building blocks (MBBs), [Ln(ipO)(DMF)(HO)] [Ln = Gd (), Dy (); DMF = ,-dimethylformamide], were rationally designed and synthesized. When the reaction solvents that behave as terminal ligands were changed, the coordination geometries of Ln ions and the arrangement fashion of [Ln]-MBBs for these MOFs were modified accordingly. Another type of 2D MOF of [Ln(ipO)(HO)]·2HO [Ln = Gd (), Dy ()] was thus obtained.

Dy single-molecule magnets from ligands incorporating both amine and acylhydrazine Schiff base groups: the centrosymmetric {Dy} displaying dual magnetic relaxation behaviors.

The novel multidentate chelating ligands N'-(2-pyridylmethylidene)-2-(2-pyridylmethylideneamino)benzohydrazide (Hpphz) and N'-(2-salicylmethylidene)-2-(2-salicylmethylideneamino)benzohydrazide (Hsshz), which incorporate both amine and acylhydrazine Schiff base groups, were synthesized and investigated in Dy coordination chemistry. The reactions of Hpphz and Dy(OAc)·4HO have yielded two {Dy} featuring double OAc bridges: [Dy(Haphz)(OAc)(ROH)] [R = Me (1) and Et (2)], where the Hpphz ligands were in situ hydrolyzed into 2-amino-(2-pyridylmethylideneamino)benzohydrazide ions (Haphz). Besides, the reaction between Hsshz and Dy(NO)·6HO afforded a [Dy(sshz)(μ-OH)(μ-O)(MeOH)]·17.

[A method of screening highly common neoantigens with immunogenicity in colorectal cancer based on public somatic mutation library].

Colorectal cancer (CRC) is a malignant cancer with high incidence and mortality in the world. Immunotherapy targeting neoantigens can induce durable tumor regression in cancer patients, but is almost limited to personalized precision therapy, due to the individual differences of unique neoantigens. With the discovery of many common oncogenic mutations, and such mutation-associated neoantigens could cover more patients, and hence are valuable in clinical field.

Application of computed tomography angiography for evaluating clinical morphology in intracranial aneurysms - monocentric study.

Objective: To examine the clinical effect of computed tomography angiography (CTA) on parameters of intracranial aneurysms in different locations and with different sizes using digital subtraction angiography (DSA) as the standard.

Methods: Patients with intracranial aneurysms who underwent CTA examinations at the same center and received DSA examinations within 3 days were analyzed retrospectively. The morphological parameters of the aneurysms and parent arteries were measured with these two methods.

[MHC-I epitope presentation prediction based on transfer learning].

Accurate epitope presentation prediction is a key procedure in tumour immunotherapies based on neoantigen for targeting T cell specific epitopes. Epitopes identified by mass spectrometry (MS) is valuable to train an epitope presentation prediction model. In spite of the accelerating accumulation of MS data, the number of epitopes that match most of human leukocyte antigens (HLAs) is relatively small, which makes it difficult to build a reliable prediction model.

Solid-state luminescence properties, Hirshfeld surface analysis and DFT calculations of mononuclear lanthanide complexes (Ln = Eu, Gd, Tb, Dy) containing 4'-phenyl-2,2':6',2″-terpyridine.

Four mononuclear lanthanide complexes containing 4'-phenyl-2,2':6',2″-terpyridine (ptpy), [Ln(NO)(ptpy) (HO)] (Ln = Eu (), Gd (), Tb (), Dy ()), were solvothermally synthesized and characterized via elemental analysis, infrared spectroscopy, thermogravimetric analysis, single-crystal X-ray diffraction, and powder X-ray diffraction. Hirshfeld surfaces and the solid-state luminescence properties of the complexes were investigated. The 3-D Hirshfeld surface and 2-D fingerprint plots show that the main interactions are the O H/H O intermolecular interactions in -.

From Hyper- to Hypoinsulinemia and Diabetes: Effect of KCNH6 on Insulin Secretion.

Glucose-stimulated insulin secretion from islet β cells is mediated by K channels. However, the role of non-K K channels in insulin secretion is largely unknown. Here, we show that a non-K K channel, KCNH6, plays a key role in insulin secretion and glucose hemostasis in humans and mice.

An irreversible temperature indicator fabricated by citrate induced face-to-face assembly of silver triangular nanoplates.

Assembly of anisotropic nanoparticles which need well controlling of assembly direction and spatial arrangement is more interesting than one-dimensional nanoparticles assemblies. As confirmed by observing of transmission electron microscopy images and analysis of plasmon resonance spectrum transformations, we found that silver triangular nanoplates (TNPs) without further modification could be face-to-face assembled by citrate. The face-to-face assembly of silver TNPs could be disassembled quickly by heating at a wide temperature range from 30 to 80 °C.

Towards the low-sensitive and high-energetic co-crystal explosive CL-20/TNT: from intermolecular interactions to structures and properties.

Employing molecular dynamic (MD) simulations and solid-state density functional theory (DFT), we carried out thorough studies to understand the interaction-structure-property interrelationship of the co-crystal explosive 1 : 1 CL-20 : TNT. Our results revealed that the co-crystallization of CL-20 and TNT molecules enhances the intermolecular binding forces, where the main driving force for the formation of the co-crystal CL-20/TNT comes from HO and CO interactions, while OO contributes to the co-crystal stabilization. Furthermore, we also used the concept of atoms in molecule (AIM) and the reduced density gradient (RDG) to describe the spatial arrangements and interactions of co-crystal compositions, which showed that although the adjoining TNT molecules possess two symmetry groups and the adjoining CL-20 molecules possess the same symmetry group, their interactions are not identical.

Transcriptional mutagenesis mediated by 8-oxoG induces translational errors in mammalian cells.

Reactive oxygen species formed within the mammalian cell can produce 8-oxo-7,8-dihydroguanine (8-oxoG) in mRNA, which can cause base mispairing during gene expression. Here we found that administration of 8-oxoGTP in MTH1-knockdown cells results in increased 8-oxoG content in mRNA. Under this condition, an amber mutation of the reporter luciferase is suppressed.

Diacylhydrazone-assembled {Ln} nanoclusters featuring a "double-boats conformation" topology: synthesis, structures and magnetism.

A family of novel Ln nanoclusters, namely, [Ln(ovpho)(μ-CHO)(μ-HO)(μ-OH)(CHOH)(HO)(NO)](OH)·xHO·yCHOH [Ln = Gd (1), x = 1, y = 3; Ln = Tb (2), x = 1, y = 3; Ln = Dy (3), x = 0, y = 3], was obtained via solvothermal reactions of Ln(NO) with a diacylhydrazone ligand N,N'-bis(o-vanillidene)pyridine-2,6-dicarbohydrazide N-oxide (Hovpho). Their isostructural molecular structures are composed of two crystallographically symmetric {Ln} rings sharing a Ln ion, and display an unprecedented "double boat conformation" topology that, to our knowledge, has not yet been reported. O, O and O from ovpho ligands, as well as O, O and O help to bridge the Ln ions.

Serum Resistin Levels May Contribute to an Increased Risk of Acute Cerebral Infarction.

The objective of this study was to investigate the association between serum resistin levels and acute cerebral infarction (ACI). PubMed, SpringerLink, Wiley, EBSCO, Ovid, Web of Science, Wanfang, China National Knowledge Infrastructure, and VIP databases (last updated search in October 2014) were exhaustively searched, and data from the eligible studies were extracted and analyzed to assess the association between serum resistin levels and ACI. STATA software (version 12.

[Fluorescence Resonance Energy Transfer Detection of Cobalt Ions by Silver Triangular Nanoplates and Rhodamine 6G].

In the present paper, the authors studied fluorescence resonance energy transfer (FRET) phenomenon between silver triangular nanoplates and bovine serum albumin (BSA)/Rhodamine 6G fluorescence complex, and established a fluorescence method for the detection of cobalt ions. We found that when increasing the silver triangular nanoplates added to certain concentrations of fluorescent bovine serum albumin (BSA)/Rhodamine 6G complex, the fluorescence of Rhodamine 6G would be quenched up to 80% due to the FRET between the quencher and donor. However, in the presence of cobalt ions, the disassociation of the fluorescent complex from silver triangular nanoplates occurred and the fluorescence of the Rhodamine 6G recovered.

Sensitive detection of mercury and copper ions by fluorescent DNA/Ag nanoclusters in guanine-rich DNA hybridization.

In this work, we designed a new fluorescent oligonucleotides-stabilized silver nanoclusters (DNA/AgNCs) probe for sensitive detection of mercury and copper ions. This probe contains two tailored DNA sequence. One is a signal probe contains a cytosine-rich sequence template for AgNCs synthesis and link sequence at both ends.

Purification and characterization of a thermostable xylanase from Paenibacillus sp. NF1 and its application in xylooligosaccharides production.

High levels of extracellular xylanase activity (211.79 IU/mg) produced by Paenibacillus sp. NF1 were detected when it was submerged-cultured.

Molecular footprints of domestication and improvement in soybean revealed by whole genome re-sequencing.

Background: Artificial selection played an important role in the origin of modern Glycine max cultivars from the wild soybean Glycine soja. To elucidate the consequences of artificial selection accompanying the domestication and modern improvement of soybean, 25 new and 30 published whole-genome re-sequencing accessions, which represent wild, domesticated landrace, and Chinese elite soybean populations were analyzed.

Results: A total of 5,102,244 single nucleotide polymorphisms (SNPs) and 707,969 insertion/deletions were identified.

Poly[tri-μ-aqua-di-aqua-μ-phosphono-formato-cobalt(II)sodium].

The title complex, [CoNa(CO5P)(H2O)5]n, was obtained by reacting sodium phosphono-formate with cobalt nitrate. The complex contains cobalt(II) and sodium ions, which are bridged by the O atoms of two aqua ligands. The Co(II) ion is octahedrally coordinated by three phosphonoformato ligands (one bi- and the other monodentate) and by two O atoms from the bridging aqua ligands.

Massively parallel sequencing for chromosomal abnormality testing in trophectoderm cells of human blastocysts.

Preimplantation genetic diagnosis and screening are widely accepted for chromosomal abnormality identification to avoid transferring embryos with genetic defects. Massively parallel sequencing (MPS) is a rapidly developing approach for genome analysis with increasing application in clinical practice. The purpose of this study was to use MPS for identification of aneuploidies and unbalanced chromosomal rearrangements after blastocyst biopsy.

[Litter decomposition of dominant plantations in Guangxi and its effects on leachate quality].

To understand the decomposition characteristics of the litters in different forest plantations and the effects of released substances during litter decomposition on the leachate quality, litter samples (leaf, shoot, and cortices) were collected from five forest plantations (1 year-old Eucalyptus urophylla x E. grandis, EU1; 4 year-old Eucalyptus urophylla x E. grandis, EU4; 7 year-old Acacia mangium x A.

Deciphering neo-sex and B chromosome evolution by the draft genome of Drosophila albomicans.

Background: Drosophila albomicans is a unique model organism for studying both sex chromosome and B chromosome evolution. A pair of its autosomes comprising roughly 40% of the whole genome has fused to the ancient X and Y chromosomes only about 0.12 million years ago, thereby creating the youngest and most gene-rich neo-sex system reported to date.

[Study on 31 cases with cesarean scar pregnancy treated by transvaginal surgery].

Objective: To study clinical efficacy on cesarean scar pregnancy (CSP) treated by transvaginal surgery.

Methods: From Jan. 2008 to Mar.