First-principles calculations of 0D/2D GQDs-MoS mixed van der Waals heterojunctions for photocatalysis: a transition from type I to type II.

The fabrication of type II heterojunctions is an efficient strategy to facilitate charge separation in photocatalysis. Here, mixed dimensional 0D/2D van der Waals (vdW) heterostructures (graphene quantum dots (GQDs)-MoS) for generating hydrogen from water splitting are investigated based on density functional theory (DFT). The electronic and photocatalytic properties of three heterostructures, namely, CH-MoS, CH-MoS and CH-MoS are estimated by analyzing the density of states, charge density difference, work function, Bader charge, absorption spectra and band alignment.

Theoretical insights on type I/II photoreactions of potential Zn(II) polypyridyl photosensitizers for two-photon photodynamic therapy.

Large two-photon absorption cross-sections are vital to photosensitizers (PSs) in TP-PDT, which can be used to develop in-depth treatment for diseased cells and minimize the harm to surrounding cells. Here, we conduct a study about photophysical properties of one Ru(II) polypyridyl complex and two designed Zn(II) polypyridyl complexes by means of DFT and TD-DFT methods. The main results are as follows: firstly, the two-photon absorption spectrum of two designed complexes Zn-OMe and Zn-OCOOCH are all within the phototherapeutic window (550-900 nm).

Theoretical insight into the photophysical properties of long-lifetime Ir(iii) and Rh(iii) complexes for two-photon photodynamic therapy.

Two-photon photodynamic therapy (TP-PDT) plays crucial roles in curing tumors because it involves deep penetration of drugs into the tissue and has minimal damage to the surrounding cells. Our theoretical study was aimed at providing fresh insights into photosensitizers, such as [Ir(N^C)2(N^N)]+ (N^C = 2-phenylpyridine, N^N = bis-benzimidazole) and [Rh(N^C)2(N^N)]+, to treat cancer via the TP-PDT route. To better understand the properties of the complexes [Ir(N^C)2(N^N)]+ and [Rh(N^C)2(N^N)]+, the one-photon and two-photon absorption electronic spectra, energy gap (ΔES-T), strength of two-photon absorption cross-section (δ), spin-orbit matrix element (S1|ĤSO|Tj), and phosphorescence lifetimes (τ) were calculated by DFT and TD-DFT.

The carboxyl-terminal helical domain of the ATP synthase γ subunit is involved in ε subunit conformation and energy coupling.

The γ subunit located at the center of ATP synthase (FF) plays critical roles in catalysis. Escherichia coli mutant with Pro substitution of the γ subunit residue γLeu218, which are located the rotor shaft near the c subunit ring, decreased NADH-driven ATP synthesis activity and ATP hydrolysis-dependent H transport of membranes to ~60% and ~40% of the wild type, respectively, without affecting FF assembly. Consistently, the mutant was defective in growth by oxidative phosphorylation, indicating that energy coupling is impaired by the mutation.

Theoretical study on photophysical properties of three high water solubility polypyridyl complexes for two-photon photodynamic therapy.

Two-photon photodynamic therapy (TP-PDT) is a very promising treatment that has drawn much attention in recent years due to its ability to penetrate deeper into tissues and minimize the damage to normal cells. Here, the properties of three highly water soluble Ru(ii) and Zn(ii) polypyridyl complexes as photosensitizers (PSs) were examined, including the one-photon and two-photon absorption (OPA and TPA) spectra, singlet-triplet energy gap (ΔH-L), TPA cross-section and spin-orbit coupling constant via Density Function Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). Their potential therapeutic use as photosensitizers in TP-PDT is proposed, where the reasoning is as follows: first, they possess strong absorption in the therapeutic window; second, the vertical excitation energy is greater than 0.

A theoretical study of a series of water-soluble triphenylamine photosensitizers for two-photon photodynamic therapy.

In this study, the therapeutic activity of a series of water-soluble triphenylamine (TP) photosensitizers (Ps) was explored by using theoretical simulations. The key photophysical parameters which determined the efficiency of Ps, such as absorption electronic spectra, singlet-triplet energy gaps and spin-orbit matrix elements were calculated at density functional theory and its time-dependent extension (DFT, TD-DFT). The calculated results showed that these TP photosensitizers possessed large two-photon absorption cross-section in the near-infrared region (NIR), efficient intersystem crossing (ISC) transition from the first singlet excited state to the low lying triplet excited states and sufficient energy for generating reactive oxygen species (ROS).

Dynamic evolution of a vesicle formed by comb-like block copolymer-tethered nanoparticles: a dissipative particle dynamics simulation study.

Vesicles are well-sealed capsules that can store or transport substances. Their dynamic evolution mechanisms are important to fulfill specific functions. In the present study, dissipative particle dynamics (DPD) simulation was employed to study the formation, fusion, and fission pathways of vesicles.

Multi-algorithm and multi-model based drug target prediction and web server.

Aim: To develop a reliable computational approach for predicting potential drug targets based merely on protein sequence.

Methods: With drug target and non-target datasets prepared and 3 classification algorithms (Support Vector Machine, Neural Network and Decision Tree), a multi-algorithm and multi-model based strategy was employed for constructing models to predict potential drug targets.

Results: Twenty one prediction models for each of the 3 algorithms were successfully developed.

Li2 trapped inside tubiform [n] boron nitride clusters (n=4-8): structures and first hyperpolarizability.

The geometries and electronic properties of tubiform [n] boron nitride clusters entrapping Li(2) (Li(2)@BN-cluster(n,0); n=4-8), obtained by doping BN-cluster(n,0) with Li(2) molecules, are investigated by means of DFT. The effects of tube diameter n on the dipole moment μ(0), static polarizability α(0), and first hyperpolarizability β(0) are elucidated. Both the dipole moment and polarizability increase with increasing tube diameter, whereas variation of the static first hyperpolarizability with tube diameter is not monotonic; β(0) follows the order 1612 (n=4)<3112 (n=5)<5534 (n=7)<8244 (n=6)<12,282 a.

Spontaneous fusion between the vesicles formed by A2n(B2)n type comb-like block copolymers with a semiflexible hydrophobic backbone.

The spontaneous vesicle formation and fusion of A(2n)(B(2))(n) (n = 2-10) type comb-like block copolymers with semiflexible hydrophobic backbone are studied via dissipative particle dynamics (DPD) simulations. By systemically varying the solvent condition, we construct a phase diagram to indicate the thermodynamically stable region for vesicles. The spontaneous fusion between the vesicles is studied, whose mechanism is as follows: first, a stalk is formed between the vesicles; then, the holes appear in both vesicles near the feet of the stalk; finally, the stalk bends to circle the holes and the fusion process is completed.

Silencing of IQGAP1 by shRNA inhibits the invasion of ovarian carcinoma HO-8910PM cells in vitro.

Background: IQGAP1 is a scaffolding protein and overexpressed in many human tumors, including ovarian cancer. However, the contribution of IQGAP1 to invasive properties of ovarian cancer cells remains unknown. Here, we investigated the effect of IQGAP1-specific short hairpin RNA (shRNA) expressing plasmids on metastatic potential of ovarian cancer HO-8910PM cells.

Environmental influence of Wuhan urban agglomeration development and strategies of environmental protection.

In Wuhan urban agglomeration (WUA), the population growth and concentration, the industrial development and urban sprawl have been affecting the environment fundamentally. Comparing with Yangtze delta metropolitan region, the level of urbanization and industrialization of WUA has lagged behind for about 10 years; but the problems in environmental protection and rehabilitation are commonly serious. In the future, WUA should avoid unnecessary mistakes and seek a win-win strategy for economy and environment in its large-scale development stage.