A Mechanism of Reducing Methane Production During Sewage Sludge Composting by Adding Urea.

The study of the effect of the mechanism of urea addition to sewage sludge and sawdust-composting substrates on methane production is still limited. In the present study, the systematic investigation of the effect of urea addition (0.18, 0.

Rational Control of Maximum EMI/CPL Intensity and Wavelength of Bora[6]helicene via Polarity and Vibronic Effects.

Solvent polarity control as an efficient methodology to regulate the chiroptical properties, including spectral shape, width, intensity, wavelength, etc., has emerged as a novel frontier in optical materials design. However, the underling relationship connecting polarity to the optical property remains unclear.

Implications of TP-positive CAFs in the Bone Invasion of Oral Squamous Cell Carcinoma.

Background/aim: Cancer-associated fibroblasts (CAFs) have recently been suggested as critical cellular components of bone invasion in oral squamous cell carcinoma (OSCC). However, the underlying molecular mechanisms and subtypes related to their bone-invasive function are unclear. This study investigated the implications of thymidine phosphorylase (TP)-positive CAFs (TPCAFs) in OSCC bone invasion.

Wavelength-dependent photoisomerization of trans-4,4'-azopyridine: Nonadiabatic dynamics simulation.

The trans-cis photoisomerization processes of 4,4'-azopyridine upon S and S excitations have been investigated by nonadiabatic dynamics simulations based on multi-reference CASSCF calculations. 119 sampling trajectories were simulated starting from the trans form excited to the S (S) state and the cis-isomer quantum yield is evaluated to be (3 ± 2)% ((18 ± 4)%), which is qualitatively in agreement with the recent experimental results in ethanol. We found that rotation around the central N-N bond accompanied by the N-N-C symmetrical bending vibrations is the main mechanism in photoisomerization of the target molecule excited to the S and S states.

Hybridized nanolayer modified Ω-shaped fiber-optic synergistically enhances localized surface plasma resonance for ultrasensitive cytosensor and efficient photothermal therapy.

Inadequate sensitivity and side-effect are the main challenges to develop cytosensors combining with therapeutic potential simultaneously for cancer diagnosis and treatment. Herein, localized surface plasma resonance (LSPR) based on hybridized nanolayer modified Ω-shaped fiber-optic (HN/Ω-FO) was developed to integrate cytosensor and plasmonic photothermal treatment (PPT). On one hand, hybridized nanolayers improve the coverage of nanoparticles and refractive index sensitivity (RIS).

Ultrafast Photoisomerization of N-(2-Methoxybenzylidene)aniline: Nonadiabatic Surface-Hopping Study.

We investigated the ultrafast photoisomerization of N-(2-methoxybenzylidene)aniline in the gas phase excited into the second singlet (S) state by nonadiabatic surface-hopping dynamics calculations. Two isomers (1E and 1E') were taken into consideration in our dynamics simulation. Three conical intersections (CIs) were characterized in the optimization.

CDCA5 is negatively regulated by miR-326 and boosts ovarian cancer progression.

Purpose: Ovarian cancer (OC) is the fifth leading cause of cancer death in women and one of the most prevalent malignancies in humans. Therefore, improved methods for OC early detection are urgently needed. Research has demonstrated that microRNAs (miRs) are strongly linked to OC tumorigenesis.

Prediction of Chemosensitivity in Multiple Primary Cancer Patients Using Machine Learning.

Background/aim: Many cancer patients face multiple primary cancers. It is challenging to find an anticancer therapy that covers both cancer types in such patients. In personalized medicine, drug response is predicted using genomic information, which makes it possible to choose the most effective therapy for these cancer patients.

Programmable liquid crystal display based noise reduced dynamic synthetic coded aperture imaging camera (NoRDS-CAIC).

Besides traditional lens-based imaging techniques, coded aperture imaging (CAI) can also provide target images but without using any optical lenses, therefore it is another solution in imaging applications. Most CAI methods reconstruct target image only from a single-shot coded image using a fixed coding mask; however, the collected partial information inevitably deteriorates the reconstruction quality. Though multi-exposure CAI methods are designed, these existed algorithms can hardly improve reconstruction signal-to-noise ratio (SNR) and spatial resolution simultaneously; additionally, dynamic coding mask display still requires expensive devices and complicated systems.

Sensing mechanism of a ratiometric near-infrared fluorescent chemosensor for cysteine hydropersulfide: Intramolecular charge transfer.

Previous studies have shown that the cysteine hydropersulfide (Cys-SSH) as the sulfur donor is crucial to sulfur-containing cofactors synthesis. Recently, a selective and sensitive near-infrared ratiometric fluorescent chemosensor Cy-DiSe has been designed and synthesized to detect Cys-SSH spontaneously. Herein, by means of the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) approaches, the sensing mechanism has been thoroughly explored.

Volume-conserving photoisomerization of a nonplanar GFP chromophore derivative: Nonadiabatic dynamics simulation.

Nonadiabatic dynamics of a nonplanar green fluorescent protein (GFP) chromophore derivative was examined theoretically by trajectory surface hopping approach at the CASSCF level based on Zhu-Nakamura theory. The geometry optimizations show that there are four ground-state minima and four conical intersections between the ground (S) and first excited (S) states. Four S-state minima were found at a perpendicularly twisted conformation around the imidazolinone-bridged bond.

Asymmetric localization induced by non-Hermitian perturbations with PT symmetry in photonic lattice.

We study both theoretically and numerically the asymmetric localization of lightwave in a three-layered photonic lattice with non-Hermitian perturbations. The results indicate that the gauge potential for photons can arise from the non-Hermitian perturbations, once the perturbations satisfy parity-time symmetry. Further study shows that the Peierls phase between adjacent waveguides has an important impact on the shapes of the band structures, which result in asymmetric localization of a lightwave in such a system when the wave number and Peierls phase satisfy k=ϕ=±π/2.

Ultrafast - photoisomerization of the neutral chromophore in green fluorescent proteins: Surface-hopping dynamics simulation.

Reversible photoswitching fluorescent protein can reversibly switch between on-state (fluorescent) and off-state (dark). Anionic and neutral chromophores are the on- and off-states in green fluorescent proteins (GFPs), respectively. We investigated the ultrafast - photoisomerization mechanisms of the neutral GFP chromophore upon excitation to the S state by means of surface-hopping dynamics simulations based on the Zhu-Nakamura theory.

Nonadiabatic dynamics simulation of photoisomerization mechanism of the second stablest isomer of N-salicilydenemethylfurylamine.

The photoisomerization processes of the second stablest isomer in the aromatic Schiff base, N-salicilydenemethylfurylamine, in the gas phase have been studied by static electronic structure calculations and surface-hopping dynamics simulations based on the Zhu-Nakamura theory. Various stable structures are obtained in the optimization because of different orientations of methyl-furyl part with respect to the salicylaldimine part and different orientations of hydroxy group with respect to the benzene ring. Upon photoexcitation into the first excited state, bond isomerization in the salicylaldimine part is completely suppressed until the strong excited-state hydrogen bond is broken.

Nonadiabatic ab initio molecular dynamics study of photoisomerization in N-salicilydenemethylfurylamine (SMFA).

The photoisomerization mechanisms of N-salicilydenemethylfurylamine upon excitation to the first singlet state are investigated by means of surface-hopping dynamics simulations based on the Zhu-Nakamura theory. Due to different orientations of the methyl-furyl part with respect to the salicylaldimine part and different orientations of hydroxy group with respect to the benzene ring, various stable structures are obtained in the optimization. The enol isomer, S0-ENOL-5a, is the most stable conformer.

Effect of VTCN1 on progression and metastasis of ovarian carcinoma in vitro and vivo.

Background And Purposes: Through reducing immune response, VTCN1 could promote carcinoma indirectly. However, the direct effect of VTCN1 on carcinoma was not studied clearly, especially on ovarian carcinoma. In this paper, we verified the potential effect and mechanism of VTCN1 on ovarian carcinoma.

Inhibition of ovarian cancer proliferation and invasion by pachymic acid.

To determine the effect of pachymic acid (PA) on proliferation, cell cycle, and invasion in human ovarian carcinoma cell lines HO-8910 and explore some possible mechanisms, HO-8910 cells was treated with different concentrations of PA (0.5, 1, 2 μM). CCK-8 assay, propidium iodide staining, was applied to measuring the growth inhibiting rates of HO-8910 cells.

Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion.

On-the-fly ab initio molecular dynamics calculations have been performed to investigate the relaxation mechanism of green fluorescent protein chromophore anion under vacuum. The CASSCF surface hopping simulation method based on Zhu-Nakamura theory is applied to present the real-time conformational changes of the target molecule. The static calculations and dynamics simulation results suggest that not only the twisting motion around bridging bonds between imidazolinone and phenoxy groups but the strength mode of C=O and pyramidalization character of bridging atom are major factors on the ultrafast fluorescence quenching process of the isolated chromophore anion.

Photoisomerization mechanism of 1,1'-dimethyl-2,2'-pyridocyanine in the gas phase and in solution.

The trans→cis and cis→trans photoisomerization mechanisms of 1,1'-dimethyl-2,2'-pyridocyanine have been investigated theoretically in the gas phase and in methanol. Two-dimensional potential energy surfaces were computed for the ground and first excited singlet states of the isolated molecule using complete active space self-consistent field method. Our computations suggest that the torsion around the central C-C bonds with carbon-out-of-plane motion is the preferred photoisomerization mechanism.

Expression of Sox2 in cervical squamous cell carcinoma.

Purpose: Sox2, one of the genes that maintains self-renewal of embryonic stem cells and relates to the differentiation potential of these cells, is abnormaly expressed in various human tumors. We investigated the expression Sox2 in normal cervix and cervical squamous cell carcinoma (SCC), and we also assessed the prognostic significance of Sox2 expression in FIGO stage I-II cervical SCC.

Methods: Immunohistochemistry was performed to define the expression of Sox2 in 20 normal cervical tissue samples and 55 samples of cervical SCC.

Nonadiabatic ab initio molecular dynamics of photoisomerization in bridged azobenzene.

The photoisomerization mechanisms of bridged azobenzene are investigated by means of surface hopping dynamics simulations based on the Zhu-Nakamura theory. In the geometry optimizations and potential energy surface calculations, four minimum-energy conical intersections between the ground state and the lowest excited state are found to play important roles in the trans-cis and cis-trans isomerization processes. The trans-cis photoisomerization proceeds through two minimum-energy conical intersections.

Theoretical study on photoisomerization effect with a reversible nonlinear optical switch for dithiazolylarylene.

DFT and TDDFT methods have been performed to investigate the photoisomerization effect for dithiazolylarylene on solution. The weak S···N interaction and CH···N hydrogen bond restrain the rotation of the side-chain thiazolyl ring in open-isomer 1a, the higher stability of which prefers to show a high quantum yield of photoisomerization. The calculated UV-Vis spectrum at around 320 nm for open-isomer 1a is bathochromically shifted to 647 nm for closed-isomer 1b, in excellent agreement with the experimental photochromic phenomenon.

[The study of vibrational spectra of 3-amino-2, 5-dichlorobenzoic acid by density functional theory].

To understand the relationship between the vibrational spectra and the geometry structure of 3-amino-2, 5-dichlorobenzoic acid (3A2, 5DBA) essentially, geometry optimizations and vibrational frequencies calculation of 3A2, 5DBA were performed at Hartree-Fock (HF) and Becke's three-parameter hybrid functional (B3) for the exchange part and the Lee-Yang-Parr (LYP) correlation function (B3LYP) level using 6-311G(d, p) basis set, respectively. The structural information and 45-complete normal vibrational modes of 3A2, 5DBA were obtained. Comparing the computational geometric parameters of 3A2, 5DBA with the values observed in experimental measurement of benzoic acid as well as the computed vibrational frequencies of 3A2, 5DBA with the reported data of pertinent literature, it was revealed that the results coming from B3LYP/6-311G(d, p) are more reasonable than those by HF/6-311G(d, p).

Elevated expression of KiSS-1 in placenta of preeclampsia and its effect on trophoblast.

The expression of KiSS-1, MMP-9 and MMP-2 mRNAs and proteins was studied in placentas of women with preeclampsia (PE, n=47) and women of normal pregnancy (NP; n=30). In addition, KiSS-1 mRNA expression as well as cell growth, proliferation and invasion were examined in JAR cells (human trophoblast cell line) transfected with pcDNA3-KiSS-1vector. Expression of KiSS-1 mRNA and protein was higher (p<0.