Shanxi University

Molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods for binding free energy prediction since they are more accurate than most scoring functions of molecular docking and less computationally demanding than alchemical free energy methods. MM/PBSA and MM/GBSA have been widely used in biomolecular studies such as protein folding, protein-ligand binding, protein-protein interaction, etc. In this review, methods to adjust the polar solvation energy and to improve the performance of MM/PBSA and MM/GBSA calculations are reviewed and discussed. The latest applications of MM/GBSA and MM/PBSA in drug design are also presented. This review intends to provide readers with guidance for practically applying MM/PBSA and MM/GBSA in drug design and related research fields.

, water, and energy exchange between the biosphere and the atmosphere, and other meteorological and biological measurements, from 212 sites around the globe (over 1500 site-years, up to and including year 2014). These sites, independently managed and operated, voluntarily contributed their data to create global datasets. Data were quality controlled and processed using uniform methods, to improve consistency and intercomparability across sites. The dataset is already being used in a number of applications, including ecophysiology studies, remote sensing studies, and development of ecosystem and Earth system models. FLUXNET2015 includes derived-data products, such as gap-filled time series, ecosystem respiration and photosynthetic uptake estimates, estimation of uncertainties, and metadata about the measurements, presented for the first time in this paper. In addition, 206 of these sites are for the first time distributed under a Creative Commons (CC-BY 4.0) license. This paper details this enhanced dataset and the processing methods, now made available as open-source codes, making the dataset more accessible, transparent, and reproducible.

Perovskite layers make the grade Inverted planar perovskite solar cells offer opportunities for a simplified device structure compared with conventional mesoporous titanium oxide interlayers. However, their lower open-circuit voltages result in lower power conversion efficiencies. Using mixed-cation lead mixed-halide perovskite and a solution-processed secondary growth method, Luo et al. created a surface region in the perovskite film that inhibited nonradiative charge-carrier recombination. This kind of solar cell had comparable performance to that of conventional cells. Science , this issue p. 1442

A preference for ethane Industrial production of ethylene requires its separation from ethane in a cryogenic process that consumes large amounts of energy. An alternative would be differential sorption in microporous materials. Most of these materials bind ethylene more strongly that ethane, but adsorption of ethane would be more efficient. Li et al. found that a metal-organic framework containing iron-peroxo sites bound ethane more strongly than ethylene and could be used to separate the gases at ambient conditions. Science , this issue p. 443

In this Letter, we report the first experimental realization and investigation of a spin-orbit coupled Fermi gas. Both spin dephasing in spin dynamics and momentum distribution asymmetry of the equilibrium state are observed as hallmarks of spin-orbit coupling in a Fermi gas. The single particle dispersion is mapped out by using momentum-resolved radio-frequency spectroscopy. From momentum distribution and momentum-resolved radio-frequency spectroscopy, we observe the change of fermion population in different helicity branches consistent with a finite temperature calculation, which indicates that a Lifshitz transition of the Fermi surface topology change can be found by further cooling the system.

We study the process ${e}^{+}{e}^{\ensuremath{-}}\ensuremath{\rightarrow}{\ensuremath{\pi}}^{+}{\ensuremath{\pi}}^{\ensuremath{-}}J/\ensuremath{\psi}$ at a center-of-mass energy of 4.260 GeV using a $525\text{ }\text{ }{\mathrm{pb}}^{\ensuremath{-}1}$ data sample collected with the BESIII detector operating at the Beijing Electron Positron Collider. The Born cross section is measured to be $(62.9\ifmmode\pm\else\textpm\fi{}1.9\ifmmode\pm\else\textpm\fi{}3.7)\text{ }\text{ }\mathrm{pb}$, consistent with the production of the $Y(4260)$. We observe a structure at around $3.9\text{ }\text{ }\mathrm{GeV}/{c}^{2}$ in the ${\ensuremath{\pi}}^{\ifmmode\pm\else\textpm\fi{}}J/\ensuremath{\psi}$ mass spectrum, which we refer to as the ${Z}_{c}(3900)$. If interpreted as a new particle, it is unusual in that it carries an electric charge and couples to charmonium. A fit to the ${\ensuremath{\pi}}^{\ifmmode\pm\else\textpm\fi{}}J/\ensuremath{\psi}$ invariant mass spectrum, neglecting interference, results in a mass of $(3899.0\ifmmode\pm\else\textpm\fi{}3.6\ifmmode\pm\else\textpm\fi{}4.9)\text{ }\text{ }\mathrm{MeV}/{c}^{2}$ and a width of $(46\ifmmode\pm\else\textpm\fi{}10\ifmmode\pm\else\textpm\fi{}20)\text{ }\text{ }\mathrm{MeV}$. Its production ratio is measured to be $R=(\ensuremath{\sigma}\mathbf{(}{e}^{+}{e}^{\ensuremath{-}}\ensuremath{\rightarrow}{\ensuremath{\pi}}^{\ifmmode\pm\else\textpm\fi{}}{Z}_{c}(3900{)}^{\ensuremath{\mp}}\ensuremath{\rightarrow}{\ensuremath{\pi}}^{+}{\ensuremath{\pi}}^{\ensuremath{-}}J/\ensuremath{\psi}\mathbf{)}/\ensuremath{\sigma}({e}^{+}{e}^{\ensuremath{-}}\ensuremath{\rightarrow}{\ensuremath{\pi}}^{+}{\ensuremath{\pi}}^{\ensuremath{-}}J/\ensuremath{\psi}))=(21.5\ifmmode\pm\else\textpm\fi{}3.3\ifmmode\pm\else\textpm\fi{}7.5)%$. In all measurements the first errors are statistical and the second are systematic.

In the past few years, conjugated polymer nanoparticles (CPNs) have been successfully prepared and applied in the biological field because of their unique opto-electronic properties. The rapid development of CPNs is mainly attributed to their simple synthesis procedures and easy separation steps. The advantages of CPNs include high brightness, excellent photostability, low cytotoxicity, high quantum yield and versatile surface modification. The functionalization of CPNs with specific recognition elements imparts them good ability for targeted recognition and imaging in vitro and in vivo. CPNs can be applied to deliver drug and gene, and simultaneously to real-time monitor the release process due to their self-luminous characteristics. Moreover, CPNs can sensitize oxygen molecules to generate reactive oxygen species (ROS) which can kill adjacent bacteria and tumor cells. In this tutorial review, we provide a recent development of the preparation methods, properties, and functionalization strategies of CPNs, especially discussing their biological applications in targeted imaging, drug/gene delivery and biomedicine. The challenges and outlooks in this field will also be discussed.

The development of classical and quantum information-processing technology calls for on-chip integrated sources of structured light. Although integrated vortex microlasers have been previously demonstrated, they remain static and possess relatively high lasing thresholds, making them unsuitable for high-speed optical communication and computing. We introduce perovskite-based vortex microlasers and demonstrate their application to ultrafast all-optical switching at room temperature. By exploiting both mode symmetry and far-field properties, we reveal that the vortex beam lasing can be switched to linearly polarized beam lasing, or vice versa, with switching times of 1 to 1.5 picoseconds and energy consumption that is orders of magnitude lower than in previously demonstrated all-optical switching. Our results provide an approach that breaks the long-standing trade-off between low energy consumption and high-speed nanophotonics, introducing vortex microlasers that are switchable at terahertz frequencies.

In structure-based drug design, scoring functions are often employed to evaluate protein–ligand interactions. A variety of scoring functions have been developed so far, and thus, some objective benchmarks are desired for assessing their strength and weakness. The comparative assessment of scoring functions (CASF) benchmark developed by us provides an answer to this demand. CASF is designed as a “scoring benchmark”, where the scoring process is decoupled from the docking process to depict the performance of scoring function more precisely. Here, we describe the latest update of this benchmark, i.e., CASF-2016. Each scoring function is still evaluated by four metrics, including “scoring power”, “ranking power”, “docking power”, and “screening power”. Nevertheless, the evaluation methods have been improved considerably in several aspects. A new test set is compiled, which consists of 285 protein–ligand complexes with high-quality crystal structures and reliable binding constants. A panel of 25 scoring functions are tested on CASF-2016 as a demonstration. Our results reveal that the performance of current scoring functions is more promising in terms of docking power than scoring, ranking, and screening power. Scoring power is somewhat correlated with ranking power, so are docking power and screening power. The results obtained on CASF-2016 may provide valuable guidance for the end users to make smart choices among available scoring functions. Moreover, CASF is created as an open-access benchmark so that other researchers can utilize it to test a wider range of scoring functions. The complete CASF-2016 benchmark will be released on the PDBbind-CN web server (http://www.pdbbind-cn.org/casf.asp/) once this article is published.

Selective partial oxidation of methane to methanol suffers from low efficiency. Here, we report a heterogeneous catalyst system for enhanced methanol productivity in methane oxidation by in situ generated hydrogen peroxide at mild temperature (70°C). The catalyst was synthesized by fixation of AuPd alloy nanoparticles within aluminosilicate zeolite crystals, followed by modification of the external surface of the zeolite with organosilanes. The silanes appear to allow diffusion of hydrogen, oxygen, and methane to the catalyst active sites, while confining the generated peroxide there to enhance its reaction probability. At 17.3% conversion of methane, methanol selectivity reached 92%, corresponding to methanol productivity up to 91.6 millimoles per gram of AuPd per hour.

An overview of the commonly applied evapotranspiration (ET) models using remotely sensed data is given to provide insight into the estimation of ET on a regional scale from satellite data. Generally, these models vary greatly in inputs, main assumptions and accuracy of results, etc. Besides the generally used remotely sensed multi-spectral data from visible to thermal infrared bands, most remotely sensed ET models, from simplified equations models to the more complex physically based two-source energy balance models, must rely to a certain degree on ground-based auxiliary measurements in order to derive the turbulent heat fluxes on a regional scale. We discuss the main inputs, assumptions, theories, advantages and drawbacks of each model. Moreover, approaches to the extrapolation of instantaneous ET to the daily values are also briefly presented. In the final part, both associated problems and future trends regarding these remotely sensed ET models were analyzed to objectively show the limitations and promising aspects of the estimation of regional ET based on remotely sensed data and ground-based measurements.

Covalent polymers connected by non-covalent interactions constitute a fascinating set of materials known as supramolecular polymer networks (SPNs). A key feature of SPNs is that the underlying covalent polymers endow the resulting self-assembled materials with features, such as structural and mechanical integrity, good processability, recyclability, stimuli-responsiveness, self-healing, and shape memory, that are not recapitulated in the case of classic covalent polymer systems. The unique nature of SPNs derives from the controlled marriage of traditional covalent polymers and macrocycle-based host-guest interactions. As a consequence, supramolecular polymeric networks have played important roles in a number of diverse fields, including polymer science, supramolecular chemistry, materials science, biomedical materials, and information storage technology. In this Review, we summarize advances made in the area of functional SPNs, with a focus on original literature reports appearing in the past five years. The treatment is organized according to the key macrocycle-based host-guest interactions used to produce various SPNs. The role of the underlying polymer backbones is also discussed.

It is generally understood that foxtail millet and broomcorn millet were initially domesticated in Northern China where they eventually became the dominant plant food crops. The rarity of older archaeological sites and archaeobotanical work in the region, however, renders both the origins of these plants and their processes of domestication poorly understood. Here we present ancient starch grain assemblages recovered from cultural deposits, including carbonized residues adhering to an early pottery sherd as well as grinding stone tools excavated from the sites of Nanzhuangtou (11.5-11.0 cal kyBP) and Donghulin (11.0-9.5 cal kyBP) in the North China Plain. Our data extend the record of millet use in China by nearly 1,000 y, and the record of foxtail millet in the region by at least two millennia. The patterning of starch residues within the samples allow for the formulation of the hypothesis that foxtail millets were cultivated for an extended period of two millennia, during which this crop plant appears to have been undergoing domestication. Future research in the region will help clarify the processes in place.

Cyclodextrins (CDs) are oligosaccharides composed of six, seven, or eight glucose units (alpha-, beta-, or gamma-CD, respectively), which are toroidal in shape with a hydrophobic inner cavity and a hydrophilic exterior. These interesting characteristics can enable them to bind selectively various organic, inorganic and biological guest molecules into their cavities to form stable host-guest inclusion complexes or nanostructured supramolecular assemblies in their hydrophobic cavity. On the other hand graphene nanosheet (GN), a rising-star material, holds great promise for potential applications in many technological fields due to its high surface areas, low cost, and high conductivity. If GNs are modified with CDs, it is possible to obtain new materials simultaneously possessing unique properties of GNs and cyclodextrins through combining their individual obvious advantages. In this article, we demonstrate for the first time a simple wet-chemical strategy for the preparation of CD-graphene organic-inorganic hybrid nanosheets (CD-GNs), which exhibited high solubility and stability in polar solvent. The obtained CD-GNs were characterized by UV-vis spectroscopy, static contact angle measurement, thermogravimetric analysis, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy, Raman spectroscopy, atomic force microscopy, transmission electron microscopy, and electrochemical impedance spectroscopy, which confirmed that CD had been effectively functionalized on the surface of GNs. Furthermore, the formation mechanism of CD-GNs was also discussed. Interestingly, GNs here could load a number of CD molecules, which was very important for greatly enhancing the supramolecular function of CDs. Electrochemical results obviously reveal that CD-graphene organic-inorganic hybrid nanosheets could exhibit very high supramolecular recognition and enrichment capability and show much higher electrochemical response toward eight probe molecules (biomolecules and drugs) than unmodified GNs and carbon nanotubes, which is probably caused by the synergetic effects from GNs (high conductivity and high surface area) and CD molecules (host-guest recognition and enrichment).

Abstract Valleytronics rooted in the valley degree of freedom is of both theoretical and technological importance as it offers additional opportunities for information storage, as well as electronic, magnetic and optical switches. In analogy to ferroelectric materials with spontaneous charge polarization, or ferromagnetic materials with spontaneous spin polarization, here we introduce a new member of ferroic family, that is, a ferrovalley material with spontaneous valley polarization. Combining a two-band k · p model with first-principles calculations, we show that 2H-VSe 2 monolayer, where the spin–orbit coupling coexists with the intrinsic exchange interaction of transition-metal d electrons, is such a room-temperature ferrovalley material. We further predict that such system could demonstrate many distinctive properties, for example, chirality-dependent optical band gap and, more interestingly, anomalous valley Hall effect. On account of the latter, functional devices based on ferrovalley materials, such as valley-based nonvolatile random access memory and valley filter, are contemplated for valleytronic applications.

Abstract Carbonaceous materials have been accepted as a promising family of anode materials for lithium‐ion batteries (LIBs) owing to optimal overall performance. Among various emerging carbonaceous anode materials, hard carbons have recently gained significant attention for high‐energy LIBs. The most attractive features of hard carbons are the enriched microcrystalline structure, which not only benefits the uptake of more Li + ions but also facilitates the Li + ions intercalation and deintercalation. However, the booming application of hard carbons is significantly slowed by the low initial Coulombic efficiency, large initial irreversible capacity, and voltage hysteresis. Many efforts have been devoted to address these challenges toward practical applications. This paper focuses on an up‐to‐date overview of hard carbons, with an emphasis on the lithium storage fundamentals and material classification of hard carbons as well as present challenges and potential solutions. The future prospects and perspectives on hard carbons to enable practical application in next‐generation batteries are also highlighted.

Dielectric metasurfaces built up with nanostructures of high refractive index represent a powerful platform for highly efficient flat optical devices due to their easy-tuning electromagnetic scattering properties and relatively high transmission efficiencies. Here we show visible-frequency silicon metasurfaces formed by three kinds of nanoblocks multiplexed in a subwavelength unit to constitute a metamolecule, which are capable of wavefront manipulation for red, green, and blue light simultaneously. Full phase control is achieved for each wavelength by independently changing the in-plane orientations of the corresponding nanoblocks to induce the required geometric phases. Achromatic and highly dispersive meta-holograms are fabricated to demonstrate the wavefront manipulation with high resolution. This technique could be viable for various practical holographic applications and flat achromatic devices.

A chlorinated coumarin-hemicyanine dye with three potential reaction sites was exploited as fluorescent probe for biothiols. The Cys-induced substitution-rearrangement-cyclization, Hcy-induced substitution-rearrangement, and GSH-induced substitution-cyclizatioin cascades lead to the corresponding amino-coumarin, amino-coumarin-hemicyanine, thiol-coumarin with distinct photophysical properties, enabling Cys and GSH to be selectively detected from different emission channels at two different excitation wavelengths.

This paper demonstrated for the first time a simple wet-chemical strategy for synthesizing hemin-graphene hybrid nanosheets (H-GNs) through the π-π interactions. Significantly, this new material possesses the advantages of both hemin and graphene and exhibits three interesting properties. First, H-GNs have intrinsic peroxidase-like activity, which can catalyze the reaction of peroxidase substrate, due to the existence of hemin on the graphene surface. Second, their dispersion follow the 2D Schulze-Hardy rule, that is to say, the coagulation of H-GNs in electrolyte solution results from the interplay between van der Waals attraction and electric double-layer repulsion. Third, H-GNs exhibit the ability to differentiate ss- and ds-DNA in optimum electrolyte concentration, owing to the different affinities of ss- and ds-DNA to the H-GNs. On the basis of these unique properties of the as-prepared H-GNs, we have developed a label-free colorimetric detection system for single-nucleotide polymorphisms (SNPs) in disease-associated DNA. To our knowledge, this is the first report concerning on SNPs detection using functionalized graphene nanosheets. Owing to its easy operation and high specificity, it was expected that the proposed procedure might hold great promise in the pathogenic diagnosis and genetic diseases.

Ultracompact sources of circularly polarized light are important for classical and quantum optical information processing. Conventional approaches for generating chiral emission are restricted to excitation power ranges and fail to provide high-quality radiation with perfect polarization conversion. We used the physics of chiral quasi-bound states in the continuum to demonstrate the efficient and controllable emission of circularly polarized light from resonant metasurfaces. Exploiting intrinsic chirality and giant field enhancement, we revealed how to simultaneously modify and control spectra, radiation patterns, and spin angular momentum of photoluminescence and lasing without any spin injection. The superior characteristics of chiral emission and lasing promise multiple applications in nanophotonics and quantum optics.