Molecular dynamics simulation of the transformation of Fe-Co alloy by machine learning force field based on atomic cluster expansion

The force field describing the calculated interaction between atoms or molecules is the key to the accuracy of many molecular dynamics (MD) simulation results. Compared with traditional or semi-empirical force fields, machine learning force fields have the advantages of faster speed and higher precision. We have employed the method of atomic cluster expansion (ACE) combined with first-principles density functional theory (DFT) calculations for machine learning, and successfully obtained the force field of the binary Fe-Co alloy. Molecular dynamics simulations of Fe-Co alloy carried out using this ACE force field predicted the correct phase transition range of Fe-Co alloy.Comment: 17 pages, 6 figure

The Changing Patterns in Grasslands and Soil Fertility along the Eastern Eurasian Steppe Transect across China–Mongolia–Russia

This paper analyses the adaptation and change in species along the north-south Eastern Eurasian Steppe Transect across China – Mongolia – Russia and considers the implications for climate change and management. The plant community diversity, above-ground biomass, N:P ratios of community and of dominant species, soil N (nitrogen), soil P (phosphorus) and AP (available phosphorus) contents were studied along a 1400 km north-south transect. The main findings were: (1) the community diversity and productivity decreased with the increase in latitude and a significant negative correlation was found between the many plant characteristics and latitude (P \u3c 0.05) – decreasing diversity, biomass and N:P ratios; (2) soil AP content was lowest in Inner Mongolia, whereas no significant change in soil total P with latitude was found in China-Mongolia-Russia transect, a significant positive correlation was detected between the soil nutrient (N and AP) and latitude (P \u3c 0.05); (3) a significant positive correlation was evident between plant community P content and soil AP content (P \u3c 0.01), but a negative correlation was found between community N:P ratio and soil AP content (P \u3c 0.05). The soil AP content can be used as a soil properties indicator to reflect the plant communities P content and N: P ratio. It is suggested that greater human activities in Inner Mongolia may be an important factor affecting soil AP content, community N:P and plant growth

Gene therapy with tumor-specific promoter mediated suicide gene plus IL-12 gene enhanced tumor inhibition and prolonged host survival in a murine model of Lewis lung carcinoma

<p>Abstract</p> <p>Background</p> <p>Gene therapy is a promising therapeutic approach for cancer. Targeted expression of desired therapeutic proteins within the tumor is the best approach to reduce toxicity and improve survival. This study is to establish a more effective and less toxic gene therapy of cancer.</p> <p>Methods</p> <p>Combined gene therapy strategy with recombinant adenovirus expressing horseradish peroxidase (HRP) mediated by human telomerase reverse transcriptase (hTERT) promoter (AdhTERTHRP) and murine interleukin-12 (mIL-12) under the control of Cytomegalovirus (CMV) promoter (AdCMVmIL-12) was developed and evaluated against Lewis lung carcinoma (LLC) both <it>in vivo </it>and <it>in vitro</it>. The mechanism of action and systemic toxicities were also investigated.</p> <p>Results</p> <p>The combination of AdhTERTHRP/indole-3-acetic acid (IAA) treatment and AdCMVmIL-12 resulted in significant tumor growth inhibition and survival improvement compared with AdhTERTHRP/IAA alone (tumor volume, 427.4 ± 48.7 mm³<it>vs </it>581.9 ± 46.9 mm³, <it>p </it>= 0.005 on day 15; median overall survival (OS), 51 d <it>vs </it>33 d) or AdCMVmIL-12 alone (tumor volume, 362.2 ± 33.8 mm³<it>vs </it>494.4 ± 70.2 mm³, <it>p </it>= 0.046 on day 12; median OS, 51 d <it>vs </it>36 d). The combination treatment stimulated more CD4⁺and CD8⁺T lymphocyte infiltration in tumors, compared with either AdCMVmIL-12 alone (1.3-fold increase for CD4⁺T cells and 1.2-fold increase for CD8⁺T cells, <it>P </it>< 0.01) or AdhTERTHRP alone (2.1-fold increase for CD4⁺T cells and 2.2-fold increase for CD8⁺T cells, <it>P </it>< 0.01). The apoptotic cells in combination group were significantly increased in comparison with AdCMVmIL-12 alone group (2.8-fold increase, <it>P </it>< 0.01) or AdhTERTHRP alone group (1.6-fold increase, <it>P </it>< 0.01). No significant systematic toxicities were observed.</p> <p>Conclusions</p> <p>Combination gene therapy with AdhTERTHRP/IAA and AdCMVmIL-12 could significantly inhibit tumor growth and improve host survival in LLC model, without significant systemic adverse effects.</p

Mussel-Inspired Carboxymethyl Chitosan Hydrogel Coating of Titanium Alloy with Antibacterial and Bioactive Properties

Infection-related titanium implant failure rates remain exceedingly high in the clinic. Functional surface coating represents a very promising strategy to improve the antibacterial and bioactive properties of titanium alloy implants. Here, we describe a novel bioactive surface coating that consists of a mussel-inspired carboxymethyl chitosan hydrogel loaded with silver nanoparticles (AgNPs) to enhance the bioactive properties of the titanium alloy. The preparation of hydrogel is based on gallic acid grafted carboxymethyl chitosan (CMCS-GA) catalyzed by DMTMM (4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride). To build a firm bonding between the hydrogel and titanium alloy plate, a polydopamine layer was introduced onto the surface of the titanium alloy. With HRP/H2O2 catalysis, CMCS-GA can simply form a firm gel layer on the titanium alloy plate through the catechol groups. The surface properties of titanium alloy were characterized by scanning electron microscope (SEM), X-ray photoelectron spectroscopy (XPS), and water contact angle. Silver nanoparticles were loaded into the gel layer by in situ reduction to enhance the antibacterial properties. In vitro antibacterial and cell viability experiments showed that the AgNPs-loaded Ti-gel possesses excellent antibacterial properties and did not affect the proliferation of rabbit mesenchymal stem cells (MSCs)