A Bayesian Committee Machine Potential for Organic Nitrogen Compounds

Large-scale computer simulations of chemical atoms are used in a wide range of applications, including batteries, drugs, and more. However, there is a problem with efficiency as it takes a long time due to the large amount of calculation. To solve these problems, machine learning interatomic potential (ML-IAP) technology is attracting attention as an alternative. ML-IAP not only has high accuracy by faithfully expressing the density functional theory (DFT), but also has the advantage of low computational cost. However, there is a problem that the potential energy changes significantly depending on the environment of each atom, and expansion to a wide range of compounds within a single model is still difficult to build in the case of a kernel-based model. To solve this problem, we would like to develop a universal ML-IAP using this active Bayesian Committee Machine (BCM) potential methodology for carbon-nitrogen-hydrogen (CNH) with various compositions. ML models are trained and generated through first-principles calculations and molecular dynamics simulations for molecules with only CNH. Using long amine structures to test an ML model trained only with short chains, the results show excellent consistency with DFT calculations. Consequently, machine learning-based models for organic molecules not only demonstrate the ability to accurately describe various physical properties but also hold promise for investigating a broad spectrum of diverse materials systems

Moisture Content Prediction Below and Above Fiber Saturation Point by Partial Least Squares Regression Analysis on Near Infrared Absorption Spectra of Korean Pine

This study was performed to predict the surface moisture content of Korean pine (Pinus koraiensis) with low moisture content (approximately 0%) and high moisture content above the FSP using near IR spectroscopy. Near IR absorbance spectra of circular specimens were acquired at various moisture contents at 25°C. To enhance the precision of the regression model, mathematical preprocessing was performed by determining the three-point moving average and Norris second derivatives. After preprocessing, partial least squares regression was carried out to establish the surface moisture content prediction model. We divided the specimens into two groups based on their moisture contents. For the first group, which possessed moisture contents less than 30%, the R2 values and root mean squared error of prediction (RMSEP) of the model were 0.96 and 1.48, respectively. For the second group, which possessed moisture contents greater than 30%, the R2 values and RMSEP of the model were 0.94 and 4.88, respectively. For all moisture contents, the R2 and RMSEP were 0.96 and 5.15, respectively. As the range of moisture contents included in the prediction model was expanded, the error of the model increased. In addition, the peak positions of the water absorption band (1440 and 1930 nm) shifted to longer wavelengths at higher moisture contents

EC-18, a Synthetic Monoacetyldiacylglyceride, Inhibits Hematogenous Metastasis of KIGB-5 Biliary Cancer Cell in Hamster Model

EC-18 (monoacetyldiacylglyceride) stimulates T cell production of IL-2, IL-4, IL-12, IFN-γ, and GM-CSF in vitro. To study the effects of these cytokines stimulated by EC-18 on cancer cells, we applied hamster biliary cancer model, a difficult cancer to treat. Cancer (KIGB-5) cells were given intravenously to produce hematogenous metastatic lung lesions which were treated with EC-18 at 10, 25, and 50 mg/kg/day respectively. The fourth group was untreated control. At 4th, 8th, and 12th week the lungs were examined. EC-18 treated groups showed only a few microscopic lung lesions and no evidence of metastatic lesion with highest dose whereas widespread gross lung lesions were observed in untreated control. To investigate whether the anti-tumor effect of EC-18 is associated with suppression of tumor cell Toll-like receptor 4 (TLR-4) expression in addition to stimulation of the immune cells, KIGB-5 cells were exposed to LPS with or without EC-18. TLR-4 mRNA and protein expression, measured by reverse transcriptase PCR (RT-PCR), real-time quantitative PCR and western blot analysis, showed suppression of TLR-4 expression in KIGB-5 cells treated with EC-18 compared with control. In conclusion, EC-18 has a significant anti-tumor effect in this experimental model of biliary cancer suggesting potential for clinical application to this difficult cancer

Practice Pattern of Gastroenterologists for the Management of GERD Under the Minimal Influence of the Insurance Reimbursement Guideline: A Multicenter Prospective Observational Study

The objective of the study was to document practice pattern of gastroenterologists for the management of gastroesophageal reflux disease (GERD) under the minimal influence of the insurance reimbursement guideline. Data on management for 1,197 consecutive patients with typical GERD symptoms were prospectively collected during 16 weeks. In order to minimize the influence of reimbursement guideline on the use of proton pump inhibitors (PPIs), rabeprazole was used for the PPI treatment. A total of 861 patients (72%) underwent endoscopy before the start of treatment. PPIs were most commonly prescribed (87%). At the start of treatment, rabeprazole 20 mg daily was prescribed to 94% of the patients who received PPI treatment and 10 mg daily to the remaining 6%. At the third visits, rabeprazole 20 mg daily was prescribed to 70% of those who were followed and 10 mg daily for the remaining 30%. Continuous PPI treatment during the 16-week period was performed in 63% of the study patients. In conclusion, a full-dose PPI is preferred for the initial and maintenance treatment of GERD under the minimal influence of the insurance reimbursement guideline, which may reflect a high proportion of GERD patients requiring a long-term treatment of a full-dose PPI

Failure of a Randomized, Double-Blind, Placebo-Controlled Study to Evaluate the Efficacy of H. pylori Eradication in H. pylori-Infected Patients with Functional Dyspepsia

BACKGROUND/AIMS: The role of Helicobacter pylori eradication in patients with functional dyspepsia (FD) is still uncertain. We originally planned a randomized clinical study to observe dyspeptic symptoms after H. pylori eradication therapy. However, we failed to complete the study; therefore, we analyzed the factors that affected the failure of the study. METHODS: Interviews and questionnaire surveys were conducted to analyze the factors that induced early termination from the study. RESULTS: Many patients were screened by gastroenterologists at 11 tertiary referral hospitals between July 2009 and August 2010; however, only 4 patients met the enrollment criteria. Most patients who visited our clinics had been experiencing FD symptoms for less than 6 months or were already taking medication. They also demanded to continue taking medications and using other drugs. Only 3 of the 4 patients signed informed consent. CONCLUSIONS: The application of the current Rome III criteria to FD is difficult to evaluate in Korean patients with dyspeptic symptoms because of the early medical evaluation. Most Korean patients who were diagnosed with FD by the Rome III criteria did not overcome their fear of being unable to use rescue medications during the study period.ope

High-performance silicon-based multicomponent battery anodes produced via synergistic coupling of multifunctional coating layers

Nanostructured Si-based materials are key building blocks for next-generation energy storage devices. To meet the requirements of practical energy storage devices, Si-based materials should exhibit high-power, low volume change, and high tap density. So far, there have been no reliable materials reported satisfying all of these requirements. Here, we report a novel Si-based multicomponent design, in which the Si core is covered with multifunctional shell layers. The synergistic coupling of Si with the multifunctional shell provides vital clues for satisfying all Si anode requirements for practical batteries. The Si-based multicomponent anode delivers a high capacity of similar to 1000 mA h g(-1), a highly stable cycling retention (similar to 65% after 1000 cycles at 1 C), an excellent rate capability (similar to 800 mA h g(-1) at 10 C), and a remarkably suppressed volume expansion (12% after 100 cycles). Our synthetic process is simple, low-cost, and safe, facilitating new methods for developing electrode materials for practical energy storage.open0