NAC4ED: A high-throughput computational platform for the rational design of enzyme activity and substrate selectivity.

In silico computational methods have been widely utilized to study enzyme catalytic mechanisms and design enzyme performance, including molecular docking, molecular dynamics, quantum mechanics, and multiscale QM/MM approaches. However, the manual operation associated with these methods poses challenges for simulating enzymes and enzyme variants in a high-throughput manner. We developed the NAC4ED, a high-throughput enzyme mutagenesis computational platform based on the "near-attack conformation" design strategy for enzyme catalysis substrates.

 (Asteraceae), a new species from Xizang (Tibet), China.

, a new species of Asteraceae from the Xizang (Tibet) Autonomous Region of China, is described and illustrated here. Morphologically, it is most similar to but can be distinguished by the combination of monoecious and dioecious individuals, involucral bracts arranged in 3-5 series (with outer series herbaceous and middle to inner series membranous), fimbriate apices on female florets, rough-edged lobes on male florets, and achenes lacking costae. Phylogenetic analyses further support the separation of this new species from related taxa.

Mapping Biodiversity Conservation Priorities for Protected Areas for Spatial Optimization: A Case Study in the Songnen Plain, China.

The decline in biodiversity poses a serious threat to natural ecosystems and has become one of the most pressing global environmental issues. Establishing conservation priorities for protected areas (PAs) is one of the most direct and effective biodiversity conservation measures. However, conservation gaps arise as a result of existing problems in spatial layout of PAs, including overlapping protection scopes, artificial fragmentation of natural ecological regions, as well as "over-protection" and "over-exploitation.

Dispersal limitation and environmental filtering effects: The taxonomic and functional beta diversity of ground beetles along the altitudinal gradient in Chinese warm-temperature forests.

Beta diversity patterns along environmental gradients and underlying mechanisms constitute key research inquiries in biogeography. However, ecological processes often also influence the functional traits of biological communities, making the assessment of functional β-diversity crucial. Ground beetles (Coleoptera: Carabidae) are one of the most species-rich groups in the insect community, displaying strong habitat specificity and morphological differences.

A new species of Gorochov, 1987 from Xizang, China (Orthoptera, Trigonidiidae, Trigonidiinae).

The genus Gorochov, 1987 includes 10 species from Asia, with nine documented in China. In this study, a new species, He, , is described from Xizang, China. Morphologically, it resembles (Chopard, 1932) but can be distinguished by a smaller inner tympanum, dark-brown setae on the 5 segment of the maxillary palp, and a rounded apex on the ectoparamere.

Cobalt-free layered perovskites RBaCuFeO (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction.

Co-based perovskite oxides are intensively studied as promising catalysts for electrochemical water splitting in an alkaline environment. However, the increasing Co demand by the battery industry is pushing the search for Co-free alternatives. Here we report a systematic study of the Co-free layered perovskite famil RBaCuFeO (R = 4f lanthanide), where we uncover the existence of clear correlations between electrochemical properties and several physicochemical descriptors.

The dimensionality reductions of environmental variables have a significant effect on the performance of species distribution models.

How to effectively obtain species-related low-dimensional data from massive environmental variables has become an urgent problem for species distribution models (SDMs). In this study, we will explore whether dimensionality reduction on environmental variables can improve the predictive performance of SDMs. We first used two linear (i.

Ultralow-power in-memory computing based on ferroelectric memcapacitor network.

Analog storage through synaptic weights using conductance in resistive neuromorphic systems and devices inevitably generates harmful heat dissipation. This thermal issue not only limits the energy efficiency but also hampers the very-large-scale and highly complicated hardware integration as in the human brain. Here we demonstrate that the synaptic weights can be simulated by reconfigurable non-volatile capacitances of a ferroelectric-based memcapacitor with ultralow-power consumption.

Machine learning model of imipenem-resistant based on MALDI-TOF-MS platform: An observational study.

Background And Aim: Machine learning is an important branch and supporting technology of artificial intelligence, we established four machine learning model for the drug sensitivity of to imipenem based on matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF-MS) and compared their diagnostic effect.

Methods: The data of MALDI-TOF-MS and imipenem sensitivity of 174 cases of isolated from clinical specimens in the laboratory of microbiology department of Tianjin Haihe Hospital from 2019 January to 2020 December were collected. The mass spectrometry and imipenem sensitivity of 70 cases of imipenem-sensitive and 70 resistant cases were randomly selected to establish the training set model, 17 cases of sensitive and 17 cases of resistant cases were randomly selected to establish the test set model.

Genetic structure shows the presence of small-scale management units in a relict tree species.

Identifying conservation units is crucial for the effective conservation of threatened species. Previous cases are almost exclusively based on large-scale but coarse sampling for genetic structure analyses. Significant genetic structure can occur within a small range, and thus multiple conservation units may exist in narrowly distributed plants.

Preclinical characterization of WB737, a potent and selective STAT3 inhibitor, in natural killer/T-cell lymphoma.

Natural killer/T-cell lymphoma (NKTL) is an uncommon malignancy with poor prognosis and limited therapeutic options. Activating mutations of signal transducer and activator of transcription 3 (STAT3) are frequently found in patients with NKTL, suggesting that targeted inhibition of STAT3 is a potential therapeutic option for this disease. Here, we have developed a small molecule drug WB737 as a novel and potent STAT3 inhibitor that directly binds to the STAT3-Src homology 2 domain with high affinity.

Engineering of optogenetic devices for biomedical applications in mammalian synthetic biology.

Gene- and cell-based therapies are the next frontiers in the field of medicine. Both are transformative and innovative therapies; however, a lack of safety data limits the translation of such promising technologies to the clinic. Improving the safety and promoting the clinical translation of these therapies can be achieved by tightly regulating the release and delivery of therapeutic outputs.

 (Moraceae), a new species from southwest China.

A new climbing species, Zhen Zhang & Hong Qing Li in Moraceae from southwest China has been described and illustrated in this paper. The new species resembles , and , but differs from these in the medium-sized acrophylls, shorter peduncle, as well as larger and spotted syconium. According to the morphological traits and phylogenetic placement, the new species belongs to Ficussubg.

Cryo-EM structure of orphan G protein-coupled receptor GPR21.

GPR21 belongs to class A orphan G protein-coupled receptor (GPCR). The endogenous ligands for human GPR21 remain unidentified. GPR21 expression is associated with developing type 2 diabetes (T2DM), a multifactorial metabolic disease caused by pancreatic β-cell dysfunction, decreasing insulin production, insulin resistance, and obesity.

Effect of teacher autonomy support on the online self-regulated learning of students during COVID-19 in China: The chain mediating effect of parental autonomy support and students' self-efficacy.

Background: Self-regulated learning (SRL) ability is the key determinant of the success of full-time online learning. Thus, exploring the influencing factors of SRL and their influencing mechanisms is necessary to improve this ability among K-12 students.

Objectives: The purpose of this study was to investigate the influence mechanism of teacher autonomy support on students' online SRL by examining the structural relationship among teacher autonomy support, parental autonomy support, students' self-efficacy, and students' online SRL.

Distance decay 2.0 - A global synthesis of taxonomic and functional turnover in ecological communities.

Aim: Understanding the variation in community composition and species abundances (i.e., β-diversity) is at the heart of community ecology.

A Conceptual Approach to Partitioning a Vertical Profile of Phytoplankton Biomass Into Contributions From Two Communities.

We describe an approach to partition a vertical profile of chlorophyll-a concentration into contributions from two communities of phytoplankton: one (community 1) that resides principally in the turbulent mixed-layer of the upper ocean and is observable through satellite visible radiometry; the other (community 2) residing below the mixed-layer, in a stably stratified environment, hidden from the eyes of the satellite. The approach is tuned to a time-series of profiles from a Biogeochemical-Argo float in the northern Red Sea, selected as its location transitions from a deep mixed layer in winter (characteristic of vertically well-mixed systems) to a shallow mixed layer in the summer with a deep chlorophyll-a maximum (characteristic of vertically stratified systems). The approach is extended to reproduce profiles of particle backscattering, by deriving the chlorophyll-specific backscattering coefficients of the two communities and a background coefficient assumed to be dominated by non-algal particles in the region.

Global Estimation of Suspended Particulate Matter From Satellite Ocean Color Imagery.

The suspended particulate matter (SPM) concentration (unit: mg l) in surface waters is an essential measure of water quality and clarity. Satellite remote sensing provides a powerful tool to derive the SPM with synoptic and repeat coverage. In this study, we developed a new global SPM algorithm utilizing the remote sensing reflectance ( ()) at near-infrared (NIR), red, green, and blue bands (NIR-RGB) as input.