Herein, we demonstrated a label-free and simple electrochemical sensing platform to detect microRNA-21 (miR-21) with high sensitivity by using MoS2 nanosheet functionalized thionine gold nanoparticles (MoS2-Thi-AuNPs). Interestingly, (Thi) was used as reducing agent successfully synthesize MoS2-Thi-AuNPs nanohybrid signaling molecule monitor DNA-RNA hybridization, which provided an ideal for miR-21 detection. Upon hybridization miR-21, the formation of duplex on electrode would greatly...

Recently, experimental and theoretical studies on the water system are very active noticeable. A transferable intermolecular potential seven points approach including fluctuation charges flexible body (ABEEM-7P) based a combination of atom-bond electronegativity equalization molecular mechanics (ABEEM/MM), its application to small clusters explored tested in this paper. The consistent ABEEM (MM) is take atoms, bonds, lone-pair electrons into electrostatic interaction term mechanics. To...

A polarizable force field (PFF) using multiple fluctuating charges per atom, ABEEMσπ PFF, is presented in this work. The partial are obtained from the electronegativity equalization principle applied to decomposition scheme of atom-bond regions into charge sites: atomic, lone-pair electron, and σ π bond regions. These atom should better account for polarization effect than single atomic other PFFs. To evaluate structural energetic properties some organic biochemical systems, including...

Context: The flower bud of Tussilago farfara L. (Compositae) (FTF) is one the traditional Chinese medicinal herbs used to treat cough, phlegm, bronchitic, and asthmatic conditions.Objective: objective this study isolate four caffeoylquinic acids from ethyl acetate extract (EtE) FTF evaluate their antitussive, expectorant, anti-inflammatory activities.Materials methods: structures compounds 1–4 isolated EtE were determined by spectral analysis. Mice orally treated with these mixture (in a...

How is O₂created in nature? Comprehensive DFT investigations determine the dominance of open-cubane oxo–oxyl coupling mechanism over alternative possibilities.

To promote accuracy of the atom‐bond electronegativity equalization method (ABEEMσπ) fluctuating charge polarizable force fields, and extend it to include all transition metal atoms, a new parameter, reference is set up in expression total energy potential function. We select over 700 model molecules most which metalloprotein that come from Protein Data Bank. charges for different apparent valence states metals calibrate parameters charges, state electronegativities, hardnesses ABEEMσπ...

In recent years, the basic problem of understanding chemical bonding, nonbonded, and/or van der Waals interactions has been intensively debated in terms various theoretical methods. We propose and construct potential acting on one electron a molecule-molecular orbital (PAEM-MO) diagram, which draws PAEM inserted MO energy levels with their major atomic components. PAEM-MO diagram is able to show clear distinction bonding from nonbonded vdW interactions. The rule for this as follows. Along...

The potential and force acting on one electron within a molecule (PAEM FAEM) have been investigated analyzed. PAEM, defined as the interaction energy provided by all nuclei remaining electrons in molecule, can be precisely expressed calculated ab initio method our in-house program. Although analysis of scalar function PAEM is similar to that molecular density Bader's AIM theory, former distinct from latter mainly three points: (a) minus gradient (FAEM). (b) bond center terms features FAEM...

DNA damage caused by oxidized bases can lead to aging and cancer in living beings. Luckily, a repair enzyme is able the bases. The key step accurately recognize bases, which mainly rely on complex hydrogen bond interactions. We have calibrated charge parameters torsional of ABEEMσπ polarization force field (ABEEMσπ PFF) describe intermolecular intramolecular Taking experiment quantum chemical method as benchmark, series properties base pair-amino acid residue systems, DNA-protein interaction...

Constant pressure simulations were carried out to construct a new rigid nonpolarizable seven-site water model (TIP7P), which is an effective and efficient version of flexible seven-fluctuating-charge model. In this model, the positive charges are located on three nuclei negative disperse two bond sites at geometric center each OH lone-pair along tetrahedral direction away from oxygen atom. Our performs better than other models in properties, such as radial distribution function, liquid...

While RNA-binding proteins (RBPs) are known to affect RNA homeostasis during cancer cell initiation and development, their characteristics biological function in glioblastoma (GBM) remain unclear.Differences RBP expression were explored by differential analysis of The Cancer Genome Atlas-GBM Genotype-Tissue Expression (GTEx) datasets. Real-time PCR was conducted verify the expressional levels Aly/REF export factor (ALYREF) normal brain GBM tissues. Proliferative assays performed investigate...

Gas-phase front-side attack identity SN2(C) and SN2(Si) reactions, CH3X1 + X2− → CH3X2 X1− SiH3X1 SiH3X2 (X = F, Cl), are investigated by the ab initio method molecular face (MF) theory. The computations have been performed at CCSD(T)/aug-cc-pVTZ//MP2/6-311++G(3df,3pd) CISD/aug-cc-pVDZ levels. Front-side SN2 reactions for both SiH3X CH3X double-well potential energy surfaces (PESs), but their transition-state positions different relative to of reactants products: it is lower SiH3X, higher...

Within a molecule, the potential acting on an electron (PAEM) is defined as interaction energy of local with rest particles, i.e., all nuclei and remaining electrons. The formalism PAEM first derived, calculated PAEMs are then obtained by using ab initio program based MELD package for series diatomic halides, namely, HX, LiX, NaX, X(2) molecules (X= F, Cl, Br, I), well H(2)O NH(3), some organic molecules. By comparing 3D topological graphs PAEMs, we found that there saddle point along every...

The spatial changing feature of the shapes and sizes system consisted one hydrogen atom fluorine forming a fluoride molecule is investigated. We give formalism potential acting on an electron in derive its concrete expression Hartree-Fock self-consistent molecular orbital theory including configuration interaction. program calculating programmed compiled framework MELD package. formulate briefly approach intrinsic characteristic contour (MICC) which defined terms classical turning points...

Abstract Electrophilic additions of hydrogen halides to alkenes in the gas phase are investigated with a high‐level ab initio method, MP2/6‐311+G(3df,2p). Based on this, interesting features these reactions along IRC routes characterized by molecular face (MF) theory. For an alkene at initial state, if representative electron density (ED) encoded Markovnikov (M) carbon atom (the more atoms) is larger than that anti‐Markovnikov (AM) fewer atoms), electrophilic addition reaction predicted...

The molecular dynamics behaviors in water solutions are determined by the hydrogen bond (H-bond) relaxations.The H-bond lifetime,as an important experimental and theoretical parameter,is often used to explore general kinetics of dynamics.In this work,four different lifetimes were defined calculated dimethyl sulfoxide(DMSO)-water mixtures with two widely-used combined force fields,SPC/E-P2 SPC/E-OPLS.The continuous kinetic based lifetimes,T_C T_R,are always shorter than T_(PR) stable states...

As the two-dimensional square ice in graphene nanocapillaries was observed by transmission electron microscopy (TEM), a variety of theoretical methods have been applied to explore this phenomenon. However, satisfactory model has not yet described. Here, we investigate structural properties and phase behavior confined water using ABEEMσπ polarizable force field (PFF) with ABEEM-7P model. The ordered AB-stacked bilayer ABA-stacked trilayer samples are acquired 8.0 10.2 Å nanocapillaries,...

We established a qualitative method to analyze the main chemical compositions of root Aster tataricus. Most peaks were separated on C(18) column packed with 5.0 μm particles, and 28 compounds identified, including 11 chlorogenic acids, ten astins/asterinins, seven astersaponins, four which reported for first time from A. Furthermore, we developed reliable simultaneous quantification 3-caffeoylquinic acid, 3,4-dicaffeoylquinic 3,5-dicaffeoylquinic astin A, B, C, astersaponin qualified...