Molecular dynamics simulation reveals how phosphorylation of tyrosine 26 of phosphoglycerate mutase 1 upregulates glycolysis and promotes tumor growth.

Phosphoglycerate mutase 1 (PGAM1) catalyzes the eighth step of glycolysis and is often found upregulated in cancer cells. To test the hypothesis that the phosphorylation of tyrosine 26 residue of PGAM1 greatly enhances its activity, we performed both conventional and steered molecular dynamics simulations on the binding and unbinding of PGAM1 to its substrates, with tyrosine 26 either phosphorylated or not. We analyzed the simulated data in terms of structural stability, hydrogen bond formation, binding free energy, etc.

[Quantitative Analysis of Heave Mental Ion Based on Portable NIR Spectrometer].

By virtue of the characters of rapid analysis and simple pretreatment, near infrared reflectance spectroscopy technique is widely used in agriculture, medicine, environment, petrochemical and other fields. To satisfy the rapid on-site identification and analysis, portable near-infrared spectrometers have gained more and more attention. Because near infrared reflectance spectroscopy technique also is a green tool for multi-component analysis, the paper aims at investigating the feasibility for simultaneous quantitative analysis of various heavy metal ions in dilute solution using portable near infrared spectrometer.

Development of functional biointerfaces by surface modification of polydimethylsiloxane with bioactive chlorogenic acid.

The effect of physicochemical surface properties and chemical structure on the attachment and viability of bacteria and mammalian cells has been extensively studied for the development of biologically relevant applications. In this study, we report a new approach that uses chlorogenic acid (CA) to modify the surface wettability, anti-bacterial activity and cell adhesion properties of polydimethylsiloxane (PDMS). The chemical structure of the surface was obtained by X-ray photoelectron spectroscopy (XPS), the roughness was measured by atomic force microscopy (AFM), and the water contact angle was evaluated for PDMS substrates both before and after CA modification.

[Near infrared spectroscopy and multivariate statistical process analysis for real-time monitoring of production process].

Near infrared diffusive reflectance spectroscopy has been applied in on-site or on-line analysis due to its characteristics of fastness, non-destruction and the feasibility for real complex sample analysis. The present work reported a real-time monitoring method for industrial production by using near infrared spectroscopic technique and multivariate statistical process analysis. In the method, the real-time near infrared spectra of the materials are collected on the production line, and then the evaluation of the production process can be achieved by a statistic Hotelling T2 calculated with the established model.

Unlabeled multi tumor marker detection system based on bioinitiated light addressable potentiometric sensor.

Multi biomarkers' assays are of great significance in clinical diagnosis. A label-free multi tumor markers' parallel detection system was proposed based on a light addressable potentiometric sensor (LAPS). Arrayed LAPS chips with basic structure of Si(3)N(4)-SiO(2)-Si were prepared on silicon wafers, and the label-free parallel detection system for this component was developed with user friendly controlling interfaces.

[Classification of oils by attenuated total reflectance-Fourier transform infrared spectrometry combined with pattern recognition techniques].

In the present work, the combination of attenuated total reflectance-Fourier transform infrared spectrometry (ATR-FTIR) and pattern recognition, including principal components analysis (PCA) and hierarchical cluster analysis (HCA), is used as a fast and convenient analytical tool to classify oil samples. Twenty five samples including crude oils and fuel oils with different total contents of n-alkanes were analyzed. It was found that multiplicative scatter correction (MSC) and continuous wavelet transform (CWT) as a pretreatment method could improve the classification results of pattern recognition.

[A local regression method for near-infrared spectral quantitative analysis of tobacco samples].

A local regression method based on distance criterion in principal component (PC) space for near-infrared (NIR) spectral quantitative analysis was proposed. In this method, principal component analysis (PCA) is firstly utilized to extract the information of the NIR spectra, and then, the calibration subsets are individually selected for each prediction sample according to the distance between the sample and calibration samples in the PCs space. Finally, the PLS local model for every prediction sample is established individually and the prediction of the sample is done with the local model.

Molecular dynamics simulation of polyethylene on single wall carbon nanotube.

Molecular dynamics simulations are carried out on the isothermal crystallization process of single polyethylene chains with different chain lengths on the single wall carbon nanotube. This process is summarized as two steps, i.e.