Approximate Excited-State Geometry Optimization with the State-Averaged Adaptive Sampling Configuration Interaction Algorithm with Large Active Spaces

The selected configuration interaction (SCI) wave function is a useful approximation to the full configuration interaction (FCI) one. The adaptive sampling CI (ASCI) method is a deterministic SCI method. By combining ASCI and orbital optimization, the ASCI self-consistent field (ASCI-SCF) method, which is an approximation of the complete active space self-consistent field (CASSCF) method, can be formulated as well. However, their applicability has been tested mainly on the systems in their electronically ground states. In this work, we implement the state-average (SA) ansatz in ASCI-SCF calculations to calculate excited states. We also derive expressions for the approximate analytical gradient and implement them as a computer program. We demonstrate the applicability of the current method for calculating vertical and adiabatic excitation energies and optimizing the molecular geometries of thermally activated delayed fluorescence (TADF) molecules

Reversible Regulation of Enzyme Activity by pH-Responsive Encapsulation in DNA Nanocages

Reversible regulation of enzyme activity by chemical and physical stimuli is often achieved by incorporating stimuli-responsive domains in the enzyme of interest. However, this method is suitable for a limited number of enzymes with well-defined structural and conformational changes. In this study, we present a method to encapsulate enzymes in a DNA cage that could transform its conformation depending on the pH, allowing reversible control of the accessibility of the enzyme to the surrounding environment. This enabled us to regulate various properties of the enzyme, such as its resistance to protease-dependent degradation, binding affinity to the corresponding antibody, and most importantly, enzyme activity. Considering that the size and pH responsiveness of the DNA cage can be easily adjusted by the DNA length and sequence, our method provides a broad-impact platform for controlling enzyme functions without modifying the enzyme of interest

Comparison of visible and poorly conspicuous lesions on gray-scale US.

<p>Comparison of visible and poorly conspicuous lesions on gray-scale US.</p

Hesperetin Alleviates the Inhibitory Effects of High Glucose on the Osteoblastic Differentiation of Periodontal Ligament Stem Cells

<div><p>Hesperetin (3′,5,7-trihydroxy-4-methoxyflavanone) is a metabolite of hesperidin (hesperetin-7-O-rutinoside), which belongs to the flavanone subgroup and is found mainly in citrus fruits. Hesperetin has been reported to be an effective osteoinductive compound in various in vivo and in vitro models. However, how hesperetin effects osteogenic differentiation is not fully understood. In this study, we investigated the capacity of hesperetin to stimulate the osteogenic differentiation of periodontal ligament stem cells (PDLSCs) and to relieve the anti-osteogenic effect of high glucose. Osteogenesis of PDLSCs was assessed by measurement of alkaline phosphatase (ALP) activity, and evaluation of the mRNA expression of ALP, runt-related gene 2 (Runx2), osterix (OSX), and FRA1 as osteogenic transcription factors, as well as assessment of protein expression of osteopontin (OPN) and collagen type IA (COLIA). When PDLSCs were exposed to a high concentration (30 mM) of glucose, osteogenic activity decreased compared to control cells. Hesperetin significantly increased ALP activity at doses of 1, 10, and 100 µM. Pretreatment of cells with hesperetin alleviated the high-glucose-induced suppression of the osteogenic activity of PDLSCs. Hesperetin scavenged intracellular reactive oxygen species (ROS) produced under high glucose condition. Furthermore, hesperetin increased the activity of the PI3K/Akt and β-catenin pathways. Consistent with this, blockage of Akt or β-catenin diminished the protective effect of hesperetin against high glucose-inhibited osteogenic differentiation. Collectively, our results suggest that hesperetin alleviates the high glucose-mediated suppression of osteogenic differentiation in PDLSCs by regulating ROS levels and the PI3K/Akt and β-catenin signaling pathways.</p></div

Calculating the distance semi-automatically between the tumor margin and a marker in 3-dimensional space creating a curved line parallel to the outer margin of the tumor using planning CT workstation.

<p>Firstly, draw a line along tumor margin. Second, create a curved line parallel to the outer margin of the tumor at marker site using workstation tool. And the distance between the tumor margin and a marker is automatically calculated as 1.6cm.</p

Technical success and complications in 101 patients.

<p>Technical success and complications in 101 patients.</p

Patient demographics.

<p>Patient demographics.</p

Beam hardening artifact created by the marker obscuring tumor margins.

<p>(<b>a</b>) Hepatic metastasis (arrow, the longest tumor diameter: 1.4 cm) from rectal cancer in segment 4 of the liver. (<b>b, c</b>) Beam-hardening artifact of the marker obscured the tumor margin. The distance between the tumor and the marker was 0.4 cm.</p

Effect of hesperetin on Wnt/β-catenin signaling.

<p>(A) Protein levels of β-catenin and (B, C) nuclear translocation of β-catenin were assessed by Western blot analysis or immunofluorescence staining after cells were incubated with hesperetin. Protein levels of β-catenin were determined after cells were conditioned with (D) hesperetin in the presence of HG and (E) hesperetin+Akt inhibitor. (F) Changes in β-catenin levels were determined according to transfection. (G) Protein levels of OPN and COLIA, (H) ALP activity, and (I) the mRNA levels of Runx2 and OSX were measured after cells were transfected with β-catenin siRNA for 24 hr and further incubated with hesperetin and HG for 24 hr. The values reported are the mean ± S.D. of three independent experiments. *<i>P</i><0.05 vs. control values, **<i>P</i><0.05 vs. HG treatment alone, or ^#<i>P</i><0.05 vs. HG+hesperetin.</p

Anisotropically Alignable Magnetic Boron Nitride Platelets Decorated with Iron Oxide Nanoparticles

To effectively utilize the anisotropic characteristics of hexagonal boron nitride (h-BN), we have developed magnetic h-BN hybrid platelets decorated with iron oxide (Fe₃O₄) nanoparticles, which are used as magnetic carriers for tailoring the anisotropy of h-BN. The as-synthesized Fe₃O₄-coated h-BN powders can easily move under a relatively low magnetic field. With the aid of iron oxide nanoparticles, h-BN platelets randomly dispersed in an epoxy matrix are successfully reoriented in a direction vertical to the film plane. Moreover, by utilizing the anisotropic characteristics of h-BN platelets, Fe₃O₄-coated h-BN/epoxy composites exhibit exceptional performance in terms of in-plane thermal conductivity. This result is attributed to an improvement in the heat-transport pathways in composite films due to the anisotropic ordering of thermally conductive h-BN sheets. The Fe₃O₄-decorated h-BN platelets will be promising candidates for significantly improving the performances of advanced electronic devices that require excellent thermal conductivity and electrical insulation