Deep-Learning Density Functional Perturbation Theory.

Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here, a general framework is proposed to perform density functional perturbation theory (DFPT) calculations by neural networks, greatly improving the computational efficiency. Automatic differentiation is applied on neural networks, facilitating accurate computation of derivatives. High efficiency and good accuracy of the approach are demonstrated by studying electron-phonon coupling and related physical quantities. This work brings deep-learning density functional theory and DFPT into a unified framework, creating opportunities for developing ab initio artificial intelligence.

Centranthera grandiflore alleviates alcohol-induced oxidative stress and cell apoptosis.

Alcohol liver disease (ALD) has become a global threat to human health. It is associated with a wide range of liver diseases including alcohol fatty liver, steatosis, fibrosis and cirrhosis, and finally leads to liver cancer and even death. Centranthera grandiflora is a traditional Chinese medicinal herb commonly used to treat ALD, but no research about its mechanism is available. This study evaluated the hepatoprotective effect and mechanism of C. grandiflora against alcohol-induced liver injury in mice. We found that the ethanol extracts of C. grandiflora (CgW) alleviated the alcohol-induced liver injury, enhanced the levels of antioxidant enzymes, and reduced the amount of lipid peroxides. CgW also affected cell apoptosis by inhibiting the activity of Bax, cleaved-caspase 3 and cleaved-caspase 9, and increasing the activity of Bcl-2. In conclusion, the results showed that CgW can effectively improve ALD through alleviating oxidative stress and inhibiting cell apoptosis for the first time. This study suggested that C. grandiflora is a promising herbal medicine for ALD treatment.

Rational Design of Heteroanionic Two-Dimensional Materials with Emerging Topological, Magnetic, and Dielectric Properties.

Designing and tuning the physical properties of two-dimensional (2D) materials at the atomic level are crucial to the development of 2D technologies. Here, we introduce heteroanions into metal-centered octahedral structural units of a 2D crystal breaking the Oh symmetry, together with the synergistic effect of anions' electrons and electronegativity, to realize ternary 2D materials with emerging topological, magnetic, and dielectric properties. Using an intrinsic heteroanionic van der Waals layered material, VOCl, as a prototype, 20 2D monolayers VXY (X = B, C, N, O, or F; Y = F, Cl, Br, or I) are obtained and investigated by means of first-principles calculations. The anion engineering in this family significantly reshapes the electronic properties of VOCl, leading to nonmagnetic topological insulators with nontrivial edge states in VCY, ferromagnetic half-semimetals with a nodal ring around the Fermi energy in VNY, and insulators with dielectric constants in VOY higher than that of h-BN. This work demonstrates the rationality and validity of the design strategy of multiple-anion engineering to achieve superior properties in the 2D monolayers with potential application in electronics and spintronics.

Correlation of etomidate and bispectral index in anesthesia induction of children with congenital heart disease shunting from left to right / 上海交通大学学报（医学版）

Objective·To explore the correlation of etomidate dose and bispectral index (BIS) in children with congenital heart disease shunting from left to right during anesthesia induction. Methods·After general anesthesia induction to 24 children with congenital heart disease shunting from left to right, sevoflurane inhaling was stopped in order to make the BIS value gradually return to 80. Intravenous injection of etomidate was sustained by 0.3 mg/(kg·min) until the BIS value reached 40. The heart rate (HR), arterial blood pressure (ABP) and central venous pressure (CVP) of the patients were recorded when BIS value was 80, 70, 60, 50,and 40, respectively.The correlation of etomidate dose and BIS value in the children during anesthesia induction was analyzed. Results·There were no significant hemodynamic changes when the BIS value were from 80 to 40. The amount of etomidate was highly negatively correlated with the BIS value (r=-0.769, P<0.01), the average dose of etomidate in children under 2 years of age was significantly higher than that in children over 2 years old (P=0.034). Conclusion·The etomidate dose is highly negatively correlated with the BIS value. Etomidate has less influence on hemodynamic parameters of children with congenital heart disease shunting from left to right. The BIS value may have relationship with patients'age.

[Application study on inversion diagnosis of F8 gene in hemophilia A].

OBJECTIVE: To establish an effective method of genetic diagnosis on hemophilia A (HA) by detecting the inversion mutation in intron 22 of F8 gene. METHODS: Intron 22 inversion mutation in F8 gene was detected by using long distance-polymerase chain reaction (LD-PCR) and inversion-PCR (I-PCR) in 31 HA patients. The mothers of HA patients with intron 22 inversion mutation were selected to carrier diagnosis and amniotic fluid of the pregnant women with inversion mutation was collected at intermediate stage of gestation, and used to prenatal genetic diagnosis. RESULTS: Seven patients showed F8 gene inversion mutation in thirty-one patients. Three in four mothers of HA patients with intron 22 inversion mutation were diagnosed as carriers. The prenatal diagnosis result indicated that the fetus conceived in the HA-carrier woman was normal individual. CONCLUSION: The detection of intron 22 inversion mutation by LD-PCR and I-PCR is time-saving, and can be used in prenatal diagnosis on HA.