Investigating the influence of intramolecular bond lengths on the intermolecular interaction of H-AgCl complex: Binding energy, intermolecular vibrations, and isotope effects.

In this paper, we performed a theoretical study on the influence of intramolecular bond lengths on the intermolecular interactions between H and AgCl molecules. Using four sets of bond lengths for the monomers of H and AgCl, four-dimensional intermolecular potential energy surfaces (PESs) were constructed from ab initio data points at the level of single and double excitation coupled cluster method with noniterative perturbation treatment of triple excitations. A T-shaped global minimum was found on the PES.

A novel cortico-intrathalamic circuit for flight behavior.

Flight, an active fear response to imminent threat, is dependent on the rapid risk assessment of sensory information processed by the cortex. The thalamic reticular nucleus (TRN) filters information between the cortex and the thalamus, but whether it participates in the regulation of flight behavior remains largely unknown. Here, we report that activation of parvalbumin-expressing neurons in the limbic TRN, but not those in the sensory TRN, mediates flight.

Detection of neural connections with ex vivo MRI using a ferritin-encoding trans-synaptic virus.

The elucidation of neural networks is essential to understanding the mechanisms of brain functions and brain disorders. Neurotropic virus-based trans-synaptic tracing tools have become an effective method for dissecting the structure and analyzing the function of neural-circuitry. However, these tracing systems rely on fluorescent signals, making it hard to visualize the panorama of the labeled networks in mammalian brain in vivo.

Dynamic Changes of Functional Neuronal Activities Between the Auditory Pathway and Limbic Systems Contribute to Noise-Induced Tinnitus with a Normal Audiogram.

Tinnitus is thought to be triggered by aberrant neural activity in the central auditory pathway and is often accompanied by comorbidities of emotional distress and anxiety, which imply maladaptive functional connectivity to limbic structures, such as the amygdala and hippocampus. Tinnitus patients with normal audiograms can also have accompanying anxiety and depression, clinically. To test the role of functional connectivity between the central auditory pathway and limbic structures in patients with tinnitus with normal audiograms, we developed a murine noise-induced tinnitus model with a temporary threshold shift (TTS).

Effect of myocardial ischemic preconditioning on ischemia-reperfusion stimulation-induced activation in rat thoracic spinal cord with functional MRI.

Background: Myocardial ischemia and reperfusion-evoked spinal reflexes involve nociceptive signals that trigger neuronal excitation through cardiac afferents, projecting into the thoracic spinal cord. Ischemic preconditioning (IPC) involves brief episodes of sublethal ischemia and reperfusion enhances the resistance of the myocardium to subsequent ischemic insults. This study investigated the effects of IPC on ischemia-reperfusion (I/R) stimulation-induced activation in the thoracic spinal cord of rats.

Metal-Free Synthesis of N-Alkyl-2,5-Unsubstituted/Monosubstituted Fulleropyrrolidines: Reaction of [60]Fullerene with Paraformaldehyde and Amines.

A series of scarce N-alkyl-2,5-unsubstituted/monosubstituted fulleropyrrolidines were synthesized in moderate to excellent yields by the simple one-step thermal reaction of [60]fullerene with primary/secondary amines in the presence of paraformaldehyde without the addition of valuable metal salts. Intriguingly, the reaction with primary amines unexpectedly afforded N-alkyl-2,5-unsubstituted fulleropyrrolidines instead of the anticipated 2,5-monosubstituted fulleropyrrolidines. A plausible reaction pathway is proposed to elucidate the above-mentioned reaction process based on the experimental results.

Control of Spatially Homogeneous Distribution of Heteroatoms to Produce Red TiO Photocatalyst for Visible-Light Photocatalytic Water Splitting.

The strong band-to-band absorption of photocatalysts spanning the whole visible-light region (400-700 nm) is critically important for solar-driven photocatalysis. Although it has been actively and widely used as a photocatalyst for various reactions in the past four decades, TiO has a very poor ability to capture the whole spectrum of visible light. In this work, by controlling the spatially homogeneous distribution of boron and nitrogen heteroatoms in anatase TiO microspheres with a predominance of high-energy {001} facets, a strong visible-light absorption spectrum with a sharp edge beyond 680 nm has been achieved.

Solution NMR structure of CHU_1110 from Cytophaga hutchinsonii, an AHSA1 protein potentially involved in metal ion stress response.

We report the solution nuclear magnetic resonance (NMR) structure of CHU_1110 from Cytophaga hutchinsonii. CHU_1110 contains three α-helices and one antiparallel β-sheet, forming a large cavity in the center of the protein, which are consistent with the structural characteristics of AHSA1 protein family. This protein shows high structural similarities to the prokaryotic proteins RHE_CH02687 from Rhizobium etli and YndB from Bacillus subtilis, which can bind with flavinoids.

Chemical shift assignments of a camelid nanobody against aflatoxin B.

Nanobodies (Nbs) are the variable domain of the heavy-chain antibodies produced from Camelidae, which possess comparable binding affinities and specificity to conventional antibodies. Nbs have become valuable and versatile tools for numerous biotechnology applications due to their small size (12-15 kDa), high solubility, exceptional stability, and facile genetic manipulation. The interactions between Nbs and protein antigens have been well-studied, but less work has been done to characterize their ability to bind small molecule haptens.

Metal-free synthesis of fulleropyrrolidin-2-ols: a novel reaction of [60]fullerene with amines and 2,2-disubstituted acetaldehydes.

A series of scarce fulleropyrrolidin-2-ols were synthesized by the facile one-step reaction of [60] fullerene with inexpensive and readily accessible amines and 2,2-disubstituted acetaldehydes without the addition of valuable metal salts in moderate yields, comparable to those for most monoadducts reported previously. This strategy exhibits a broad substrate scope and excellent functional group tolerance. A plausible reaction pathway for the formation of fulleropyrrolidin-2-ols is proposed to elucidate the above reaction process.

Safety analysis of edible oil products via Raman spectroscopy.

Raman spectroscopy is a spectroscopic technique based on Raman scattering effects and provide a structural fingerprint by which molecules can be identified. Owing to its non-destructive, high sensitivity and allowing on-line detection, Raman spectroscopy is now increasingly being applied in various fields from fundamental research to engineering in food safety. Edible oils provide high nutritional value in the human diet and their safety and quality have become a major concern and issue.

Design Synthesis of ITE Zeolite Using Nickel-Amine Complex as an Efficient Structure-Directing Agent.

Modern methodologies for synthesizing zeolites typically involve the employment of costly organic structure-directing agents. Herein, we report the design synthesis of aluminosilicate zeolite with ITE structure using an inexpensive nickel-amine complex (nickel-pentaethylenexamine) as a novel structure-directing agent. Characterizations including X-ray diffraction, scanning electron microscopy, N sorption isotherms, and Al magic-angle spinning NMR techniques show that the ITE zeolite has high crystallinity, perfect crystals, large surface area, and abundant aluminum species in the framework.

Solution structure of SHIP2 SH2 domain and its interaction with a phosphotyrosine peptide from c-MET.

SH2 domain-containing inositol 5-phosphatase 2 (SHIP2) binds with the Y1356-phosphorylated hepatocyte growth factor (HGF) receptor, c-MET, through its SH2 domain, which is essential for the role of SHIP2 in HGF-induced cell scattering and cell spreading. Previously, the experimental structure of the SH2 domain from SHIP2 (SHIP2-SH2) had not been reported, and its interaction with the Y1356-phosphorylated c-MET had not been investigated from a structural point of view. In this study, the solution structure of SHIP2-SH2 was determined by NMR spectroscopy, where it was found to adopt a typical SH2-domain fold that contains a positively-charged pocket for binding to phosphotyrosine (pY).

Formation of aluminum diphosphonate mesostructures: The effect of aluminum source.

Mesostructured aluminum phosphonates (AOP-x) bridging with 1,1'-hydroxyl ethylidene groups, including a lamellar mesostructure (AOP-N) with crystalline framework, a well-ordered 2D-hexagonal mesophase (AOP-Cl), and a particle-packed mesostructure (AOP-S), were simply synthesized in the presence of surfactant cetyltrimethylammonium bromide in the ethanol-water system, by choosing Al(NO), AlCl and Al(SO) as the aluminum source, respectively. The crystallinity, morphology, mesophase, and skeletal structure of the as-prepared materials were characterized by XRD, TEM, SEM, Al, P and C MAS NMR, and nitrogen sorption techniques. After calcination under N at 350 °C, the calcined AOP-x samples consist of aluminum phosphonate and phosphate, possessing desirable specific surface areas of 116-585 m/g.

Sema3E/PlexinD1 inhibition is a therapeutic strategy for improving cerebral perfusion and restoring functional loss after stroke in aged rats.

Brain tissue survival and functional recovery after ischemic stroke greatly depend on cerebral vessel perfusion and functional collateral circulation in the ischemic area. Semaphorin 3E (Sema3E), one of the class 3 secreted semaphorins, has been demonstrated to be a critical regulator in embryonic and postnatal vascular formation via binding to its receptor PlexinD1. However, whether Sema3E/PlexinD1 signaling is involved in poststroke neovascularization remains unknown.

Zika Virus Attenuation by Codon Pair Deoptimization Induces Sterilizing Immunity in Mouse Models.

Zika virus (ZIKV) infection during the large epidemics in the Americas is related to congenital abnormities or fetal demise. To date, there is no vaccine, antiviral drug, or other modality available to prevent or treat Zika virus infection. Here we designed novel live attenuated ZIKV vaccine candidates using a codon pair deoptimization strategy.

H-NMR metabolomics analysis of nutritional components from two kinds of freshwater fish brain extracts.

There are a number of bioactive compounds in freshwater fish brains, and their functional roles have not been clearly elucidated. NMR-based metabolic profiling could enable rapid characterization of the nutritional composition a fish's brain. Here, two kinds of freshwater fish brains were investigated, crucian carp and yellow catfish.

Interactions between amyloid β peptide and lipid membranes.

The presence of amyloid plaques in the brain is a typical characteristic of Alzheimer's disease (AD). Amyloid plaques are formed from the deposits of aggregated amyloid β peptide (Aβ). The toxicity induced by Aβ aggregates is correlated with Aβ-membrane interactions.

Chemical shift assignments of RHE_RS02845, a NTF2-like domain-containing protein from Rhizobium etli.

The nuclear transport factor 2 (NTF2) like superfamily includes members of the NTF2 family, delta-5-3-ketosteroid isomerases, and the beta subunit of ring hydroxygenases. This family plays important roles in both eukaryotic and prokaryotic cells, and is taken as a classic example of divergent evolution because proteins in this family exhibit diverse biological functions, although share common structural features. We cloned the gene RHE_RS02845 encoding a predicted NTF2-like domain-containing protein in Rhizobium etli, and prepared U-C/N-labeled protein samples for its three-dimensional NMR structural determination.

Comprehensive Profiling of Fecal Metabolome of Mice by Integrated Chemical Isotope Labeling-Mass Spectrometry Analysis.

Gut microbiota plays important roles in the host health. The host and symbiotic gut microbiota coproduce a large number of metabolites during the metabolism of food and xenobiotics. The analysis of fecal metabolites can provide a noninvasive manner to study the outcome of the host-gut microbiota interaction.

Structural insights into the impact of two holoprosencephaly-related mutations on human TGIF1 homeodomain.

Human protein TGIF1 is an essential regulator of cell fate with broad roles in different tissues, and has been implicated in holoprosencephaly (HPE) and many cancers. The function of TGIF1 in transcriptional regulation depends on its three-amino acid loop extension (TALE) type of homeodomain (HD). Two missense mutations that led to P192A and R219C substitutions in TGIF1-HD were previously found in HPE patients and suggested to be the causes for these cases.

Chemical shift assignments of CHU_1110: an AHSA1-like protein from Cytophaga hutchinsonii.

AHSA1 protein family is one of the four largest families in the Bet v1-like protein superfamily. The functions and structures of proteins in AHSA1 family are still largely unknown. CHU_1110 with 167 amino acids and a molecular weight of 19.

Evaluation of metabolites extraction strategies for identifying different brain regions and their relationship with alcohol preference and gender difference using NMR metabolomics.

Metabolomics generate a profile of small molecules from cellular/tissue metabolism, which could directly reflect the mechanisms of complex networks of biochemical reactions. Traditional metabolomics methods, such as OPLS-DA, PLS-DA are mainly used for binary class discrimination. Multiple groups are always involved in the biological system, especially for brain research.

Proteomics and metabolomics analysis of hepatic mitochondrial metabolism in alcohol-preferring and non-preferring rats.

Alcohol preference induced tolerance in humans and animals when their bodily functions adapt to compensate for the disruption caused by alcohol consumption. This was thought to be an important component of the genetic predisposition to alcoholism. To investigate the underlying mechanisms of hepatic metabolic tolerance during alcohol preference, the alcohol preferring and alcohol non-preferring rats were used in this study.

TEMPO-Mediated Synthesis of Tetrahydropyridinofullerenes: Reaction of [60]Fullerene with α-Methyl-Substituted Arylmethanamines and Aldehydes in the Presence of 4-Dimethylaminopyridine.

A series of scarce tetrahydropyridinofullerenes were synthesized by the metal-free-mediated reaction of [60]fullerene with cheap and easily available α-methyl-substituted arylmethanamines and aldehydes in the presence of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and 4-dimethylaminopyridine (DMAP) in moderate to good yields comparable to the previously reported data for most monoadducts. The in situ generation of azadienes played a crucial role in the successful synthesis of tetrahydropyridinofullerenes. A plausible reaction mechanism was proposed to elucidate the reaction process.