Not from Scratch: Predicting Thermophysical Properties through Model-Based Transfer Learning Using Graph Convolutional Networks.

In this study, a framework for the prediction of thermophysical properties based on transfer learning from existing estimation models is explored. The predictive capabilities of conventional group-contribution methods and traditional machine-learning approaches rely heavily on the availability of experimental datasets and their uncertainty. Through the use of a pretraining scheme, which leverages the knowledge established by other estimation methods, improved prediction models for thermophysical properties can be obtained after fine-tuning networks with more accurate experimental data.

Polyhexamethylene guanidine phosphate-induced necrosis may be linked to pulmonary fibrosis.

Following the humidifier disinfectant incident in Korea, polyhexamethylene guanidine phosphate (PHMG-P) has been used to establish lung fibrosis model animals. Herein, we investigated time-dependent changes after a single PHMG-P instillation (22 μg/lung) to identify the underlying pathogenesis and immune response involved in PHMG-P-induced lung fibrosis. Compared to control mice, body weight loss and blood biochemical and hematological changes were more remarkable in PHMG-P-instilled mice, an increase of total cell counts, infiltration of macrophages and neutrophils and necrotic cell death were also more notable in the lungs of PHMG-P-instilled mice.

Pulmonary inflammation and cellular responses following exposure to benzalkonium chloride: Potential impact of disrupted pulmonary surfactant homeostasis.

Benzalkonium chloride (BKC) is a prototypical quaternary ammonium disinfectant. Previously, we suggested a no lethal dose level (0.005%) and an LD50 range (0.

Synthesis of Cadmium Telluride Nanoparticles Using Thioglycolic Acid, Thioglycerol, and L-Cysteine.

Cadmium telluride (CdTe) nanoparticles (NPs) are known for their unique physical and chemical properties. NP synthesis via a size-controlled procedure has become an intriguing research topic because NPs exhibit novel optical and physical properties depending on their size. Their sizes and properties can vary depending on the types and concentrations of stabilizers, which are bound to the surface of the NPs and protect the NPs from aggregation.

Molecular Dynamics Study on Graphene-Nanoflake Sensor Sandwiched Between Crossed Graphene-Nanoribbon Junctions.

We present a design of a nanoscale inertial measurement unit or a data archive using a graphene-nanoflake (GNF) sandwiched between crossed graphene-nanoribbon (GNR) junctions. When an external force applied is below the retracting force, the inertial force exerted on the movable GNF can telescope it. Then, the self-restoring force increases as the attractive van der Waals force between the GNF and the GNRs, which enables the GNF to automatically and fully retract back into the sandwich position immediately after the externally applied force is released.

Molecular Dynamics Study of Graphene Nanoflake Shuttle Device on Graphene Nanoribbon with Carbon Nanotube Blocks.

Superlubric motions of graphene nanoflakes (GNFs) on graphene have opened up more applications of graphene for micromachines and nanomachines. Here, we investigate the dynamic behavior of a GNF shuttle on a graphene nanoribbon (GNR) with carbon nanotube (CNT) blocks via molecular dynamics simulations. The GNF moves on a GNR superlubrically, and the CNTs as building blocks induce bistable potential wells so that the GNF is stabilized.

Discovery of plasma biomarkers for predicting the severity of coronary artery atherosclerosis by quantitative proteomics.

Introduction: Cardiovascular disease (CVD) in patients with diabetes is the leading cause of death. Finding early biomarkers for detecting asymptomatic patients with CVD can improve survival. Recently, plasma proteomics-targeted selected reaction monitoring/multiple reaction monitoring analyses (MRM)-has emerged as highly specific and sensitive tools compared with classic ELISA methods.

Phase I and pharmacokinetic study of the vascular-disrupting agent CKD-516 (NOV120401) in patients with refractory solid tumors.

We report a phase I pharmacological study of an oral formulation of CKD-516, a vascular-disrupting agent, in patients with refractory solid tumors. Twenty-seven patients (16 in the dose-escalation cohort and 11 in the expansion cohort) received a single daily dose (5-25 mg) of CKD-516 five days per week. Nausea (67%) and diarrhea (63%) were the most common treatment-related adverse events.

Iws1 and Spt6 Regulate Trimethylation of Histone H3 on Lysine 36 through Akt Signaling and are Essential for Mouse Embryonic Genome Activation.

The mRNA processing and export factor, Iws1, interacts with the histone H3/H4 chaperone, Spt6 (Supt6 in mouse gene ontology) and recruits the lysine methyltransferase, Setd2, to chromatin to regulate H3K36me3. This recruitment is known to be crucial for pre-mRNA splicing and Iws1 has been shown to interact with REF1/Aly to mediate mRNA export. However, the role of this complex has not yet been examined in embryonic development.

Phase I trial of intravenous Ad5CRT in patients with liver metastasis of gastrointestinal cancers.

We conducted a phase 1 trial for single-dose intravenous Ad5CRT, a replication-defective adenovirus vector expressing HSVtk (herpes simplex virus thymidine kinase) modulated by a specific trans-splicing ribozyme that targets human telomerase reverse transcriptase (hTERT)-encoding RNAs. Dose-limiting toxicities (DLTs) were evaluated in 15 patients at dose levels of 0.1-2 × 10 virus particles.

RhoGAP domain-containing fusions and PPAPDC1A fusions are recurrent and prognostic in diffuse gastric cancer.

We conducted an RNA sequencing study to identify novel gene fusions in 80 discovery dataset tumors collected from young patients with diffuse gastric cancer (DGC). Twenty-five in-frame fusions are associated with DGC, three of which (CLDN18-ARHGAP26, CTNND1-ARHGAP26, and ANXA2-MYO9A) are recurrent in 384 DGCs based on RT-PCR. All three fusions contain a RhoGAP domain in their 3' partner genes.

Melatonin supplementation during prolonged in vitro maturation improves the quality and development of poor-quality porcine oocytes via anti-oxidative and anti-apoptotic effects.

Poor-quality oocytes (those with 1-2 layers of cumulus cells) typically possess low meiotic competence and development. Prolonging the duration of in vitro maturation (IVM; 52 hr) can enhance the maturation rate of poor-quality oocytes, but it does not improve subsequent embryonic development. This likely reflects the increased reactive oxygen species (ROS) production and apoptosis seen in these oocytes compared with the non-prolonged IVM (44 hr) group.

The Effect of Environmental Enrichment on Glutathione-Mediated Xenobiotic Metabolism and Antioxidation in Normal Adult Mice.

Olfactory bulb (OB) plays an important role in protecting against harmful substances via the secretion of antioxidant and detoxifying enzymes. Environmental enrichment (EE) is a common rehabilitation method and known to have beneficial effects in the central nervous system. However, the effects of EE in the OB still remain unclear.

Crab-Shell Biotemplated SnO₂ Composite Anodes for Lithium-Ion Batteries.

SnO2 composite materials infiltrated into the hollow carbon channels of a crab-shell biotemplate were hydrothermally synthesized and utilized as anodes for lithium-ion batteries. Varying the reaction temperatures and times of the hydrothermal reaction yielded different SnO2 nanoparticle shapes, characterized by scanning electron microscopy and transmission electron microscopy. The materials prepared at 100 °C (sample S100) were spherical, amorphous in nature, and successfully infiltrated into the hollow carbon channels, while those prepared at 180 °C (sample S180) yielded many rod-like particles on the outer surfaces of the channels.

α-Solanine impairs oocyte maturation and quality by inducing autophagy and apoptosis and changing histone modifications in a pig model.

In this study, we used a pig model to investigate the effects of α-solanine (a natural toxin found mainly in potato sprouts) on oocyte maturation, quality and subsequent embryonic development. We found that α-solanine (10 μM) disturbed meiotic resumption and increased abnormal spindle formation and altered the cortical granule (CG) distribution compared with the untreated group. α-Solanine triggered autophagy and apoptosis by increasing the expressions of autophagy-related genes (LC3, ATG7, and LAMP2) and apoptotic related genes (BAX and CASP3).

Discovery of gastric cancer specific biomarkers by the application of serum proteomics.

Current diagnostic markers for gastric cancer are not sufficiently specific or sensitive for use in clinical practice. The aims of this study are to compare the proteomes of serum samples from patients with gastric cancers and normal controls, and to develop useful tumor markers of gastric cancer by quantitative proteomic analysis. We identified a total of 388 proteins with a ≤1% FDR and with at least two unique peptides from the sera of each group.

Schematics and Energetics of Bucky Shuttle Memory on Graphene Nanoribbon Array.

Conjugated carbon nanomaterials such as fullerene-nanotube, fullerene-graphene, and nanotube-graphene hybrids have great potential for various applications. This paper presents the schematics and energetics of a nonvolatile nanomemory element based on a fullerene-nanotube-graphene hybrid. The system proposed was composed of C60 fullerene and a nanotube placed on two graphene-nanoribbons with a gap.

Molecular Dynamics Simulation Study on Energy Exchange Between Vibration Modes of a Square Graphene Nanoflake Oscillator.

Superlubricity in nanoscale graphene structures has been of interest for developing graphene-based nanoelectromechanical systems, as well as for the study of basic mechanical properties. Here, we investigated the translational and rotational motions of a square graphene nanoflake with retracting motions by performing classical molecular dynamics simulations. Our results show that the kinetic energy of the translational motion was exchanged into the kinetic energy of the rotational motion.

Effects of peptide acetylation and dimethylation on electrospray ionization efficiency.

Peptide acetylation and dimethylation have been widely used to derivatize primary amino groups (peptide N-termini and the ε-amino group of lysines) for chemical isotope labeling of quantitative proteomics or for affinity tag labeling for selection and enrichment of labeled peptides. However, peptide acetylation results in signal suppression during electrospray ionization (ESI) due to charge neutralization. In contrast, dimethylated peptides show increased ionization efficiency after derivatization, since dimethylation increases hydrophobicity and maintains a positive charge on the peptide under common LC conditions.

Bistability of C60 Fullerene in Partially Side-Opened Carbon Nanopeapod.

Partially side-opened carbon nanopeapods show great potential for various applications. Here, we investigated the schematics and energetics of a nonvolatile nanomemory element, based on a C60 fullerene encapsulated in a partially opened carbon nanopeapod, using empirical interatomic interaction potential functions. Bistability of the van der Waals potential energy is achieved from the positional change of the encapsulated C60 fullerene, and the encapsulated C60 fullerene can shuttle between bistable positions, under alternatively applied force fields.

Spontaneous Self-Assembly of Thiol-Capped CdTe Nanoparticles Into Nanowires Under Dark Conditions.

Thiol-capped cadmium telluride (CdTe) nanoparticles (NPs) self-assembled into nanowires (NWs) under dark conditions, and the evolutionary process was investigated. Thiolglycolic acid (TGA) was selected as one of the stabilizers and a TGA-to-Cd ion ratio of 1.3 rather than the traditional 2.

Global changes of phospholipids identified by MALDI imaging mass spectrometry in a mouse model of Alzheimer's disease.

Alzheimer's disease (AD) is the most common form of dementia; however, at the present time there is no disease-modifying drug for AD. There is increasing evidence supporting the role of lipid changes in the process of normal cognitive aging and in the etiology of age-related neurodegenerative diseases. AD is characterized by the presence of intraneuronal protein clusters and extracellular aggregates of β-amyloid (Aβ).

Self-Assembly of CdTe Nanoparticles Into Nanowires by a Specific Wavelength of Light.

CdTe nanowires were synthesized from individual nanoparticles via self-assembly at a specific wavelength of light. The wavelength of 500 nm resulted in a self-assembly of nanoparticles into nanowires. Most of the produced nanowires were straight and long in shape and their length ranged from 300 nm to 20 µm.

Molecular Dynamics Simulations of a C60 Molecule Adsorbed on Sinusoidal Graphene Nanoflake.

We have investigated the motion of a C60 molecule absorbed on sinusoidal graphene nanoflake (GNF) via molecular dynamics simulations. Since C60 deposited on sinusoidal GNF is favorable on energetic grounds, the C60 molecule moved toward one of the valleys of sinusoidal GNF without energy barrier. So no sooner the C60 molecule was deposited on the sinusoidal GNF, then the C60 molecule immediately began to move toward the valley of the sinusoidal GNF Since the position of the C60 molecule can be changed by externally applied force fields and has a binding energy of 0.