De Novo Design of Proteins That Bind Naphthalenediimides, Powerful Photooxidants with Tunable Photophysical Properties.

protein design provides a framework to test our understanding of protein function and build proteins with cofactors and functions not found in nature. Here, we report the design of proteins designed to bind powerful photooxidants and the evaluation of the use of these proteins to generate diffusible small-molecule reactive species. Because excited-state dynamics are influenced by the dynamics and hydration of a photooxidant's environment, it was important to not only design a binding site but also to evaluate its dynamic properties.

Modulated π-Bridge of Thioxothiazolidine Derivatives for Passivating Bilateral Interfaces and Grain Boundaries in n-i-p Perovskite Solar Cells.

Additive engineering has emerged as the predominant approach for enhancing the performance of perovskite solar cells (PSCs). Donor-π-acceptor (D-π-A) dyes with tailored configurations have proven to be a viable and effective strategy for passivating defects and optimizing interfacial contacts. In this study, we present two asymmetrical D-π-A dyes, designated as TZR and TNR.

Design of a light and Ca switchable organic-peptide hybrid.

The design of organic-peptide hybrids has the potential to combine our vast knowledge of protein design with small molecule engineering to create hybrid structures with complex functions. Here, we describe the computational design of a photoswitchable Ca-binding organic-peptide hybrid. The designed molecule, designated Ca-binding switch (CaBS), combines an EF-hand motif from classical Ca-binding proteins such as calmodulin with a photoswitchable group that can be reversibly isomerized between a spiropyran (SP) and merocyanine (MC) state in response to different wavelengths of light.

Dimethylacridine Based Emitters for Non-Doped Organic Light-Emitting Diodes with Improved Efficiency.

Organic light-emitting diodes (OLEDs) has been attracting much extensive interest owing to their advantages of high-definition and flexible displays. Many advances have been focused on boosting the efficiency and stability. Two innovative dimethylacridine-based emitters, 1,1,2,2-tetrakis(4- (2,7-di-tert-butyl-9,9-dimethylacridin-10(9H)-yl)phenyl ethene (AcTPE), and bis(4-(2,7-di-tert-butyl-9,9-dimethylacridin-10(9H)-yl)phenyl)methanone (Ac2BP) were designed and synthesized, in which TPE-baesed AcTPE presents AIE properties, and with the phenyl as spacer between the DMAC and carbony, aryl-ketone-based Ac2BP doesn't show AIE properties due to the absence of restriction of intramolecular rotations.

New sesquiterpenoids from the flowers of (L.) D.Gut.Larr.

Five new sesquiterpenoids, (4, 5, 6, 7, 8 )-5,6-dihydroxy-1-acetoxy-10(14)-en-britannilactone (), (4, 5 , 6, 7, 8 )-5,6-dihydroxy-1-acetoxy-10(14)-en-britannilactone (), 6-O-propionyl-britannilactone (), 1-hydroxy-3-acetoxyeudesma-11(13)-en-12,8-olide () and 1,5-dihydroxyeudesma-11(13)-en-12,8-olide (), along with twelve known ones were isolated from the flowers of (L.) D.Gut.

De novo design of drug-binding proteins with predictable binding energy and specificity.

The de novo design of small molecule-binding proteins has seen exciting recent progress; however, high-affinity binding and tunable specificity typically require laborious screening and optimization after computational design. We developed a computational procedure to design a protein that recognizes a common pharmacophore in a series of poly(ADP-ribose) polymerase-1 inhibitors. One of three designed proteins bound different inhibitors with affinities ranging from <5 nM to low micromolar.

De novo-designed transmembrane proteins bind and regulate a cytokine receptor.

Transmembrane (TM) domains as simple as a single span can perform complex biological functions using entirely lipid-embedded chemical features. Computational design has the potential to generate custom tool molecules directly targeting membrane proteins at their functional TM regions. Thus far, designed TM domain-targeting agents have been limited to mimicking the binding modes and motifs of natural TM interaction partners.

design of drug-binding proteins with predictable binding energy and specificity.

The de novo design of small-molecule-binding proteins has seen exciting recent progress; however, the ability to achieve exquisite affinity for binding small molecules while tuning specificity has not yet been demonstrated directly from computation. Here, we develop a computational procedure that results in the highest affinity binders to date with predetermined relative affinities, targeting a series of PARP1 inhibitors. Two of four designed proteins bound with affinities ranging from < 5 nM to low μM, in a predictable manner.

Understanding the degradation mechanism of TTA-based blue fluorescent OLEDs by exciton dynamics and transient electroluminescence measurements.

The lifetime of blue organic light-emitting diodes (OLEDs) has always been a big challenge in practical applications. Blue OLEDs based on triplet-triplet annihilation (TTA) up-conversion materials have potential to achieve long lifetimes due to fusing two triplet excitons to one radiative singlet exciton, but there is a lack of an in-depth understanding of exciton dynamics on degradation mechanisms. In this work, we established a numerical model of exciton dynamics to study the impact factors in the stability of doped blue OLEDs based on TTA up-conversion hosts.

Exciton dynamics of an aggregation-induced delayed fluorescence emitter in non-doped OLEDs and its application as host for high-efficiency red phosphorescent OLEDs.

Aggregation-induced delayed fluorescence (AIDF) materials have great potential in non-doped OLEDs due to their high photoluminescence (PL) quantum efficiency in film, high exciton utilization in the aggregated state and negligible efficiency roll-off at high luminance. However, their efficient mechanism in OLEDs is not yet well understood. Here, the exciton dynamics are used to investigate the electroluminescence (EL) mechanism of an AIDF emitter (4-(10-phenoxazin-10-yl)phenyl)-(9-phenyl-9-carbazol-3-yl)methanone (CP-BP-PXZ) in detail.

Analysis on coupling dynamic effect of human errors in aviation safety.

Human factors have increasingly been the leading cause of aircraft accidents. In most cases, human factors are not working alone, instead they are coupled with complex environment, mechanical factors, physiological and psychological factors of pilots, and organizational management, all of which form a complex aviation safety system. It is vital to investigate the coupling impact of human errors to avoid the occurrence of aviation accidents.

A grooved conduit combined with decellularized tissues for peripheral nerve regeneration.

Peripheral nerve injury (PNI) is a common and severe clinical disease worldwide, which leads to a poor prognosis because of the complicated treatments and high morbidity. Autologous nerve grafting as the gold standard still cannot meet the needs of clinical nerve transplantation because of its low availability and limited size. The development of artificial nerve conduits was led to a novel direction for PNI treatment, while most of the currently developed artificial nerve conduits was lack biochemical cues to promote nerve regeneration.

The landscape of tolerated genetic variation in humans and primates.

Personalized genome sequencing has revealed millions of genetic differences between individuals, but our understanding of their clinical relevance remains largely incomplete. To systematically decipher the effects of human genetic variants, we obtained whole-genome sequencing data for 809 individuals from 233 primate species and identified 4.3 million common protein-altering variants with orthologs in humans.

CIGAF-a database and interactive platform for insect-associated trichomycete fungi.

Trichomycete fungi are gut symbionts of arthropods living in aquatic habitats. The lack of a central platform with accessible collection records and associated ecological metadata has limited ecological investigations of trichomycetes. We present CIGAF (short for Collections of Insect Gut-Associated Fungi), a trichomycetes-focused digital database with interactive visualization functions enabled by the R Shiny web application.

The landscape of tolerated genetic variation in humans and primates.

Unlabelled: Personalized genome sequencing has revealed millions of genetic differences between individuals, but our understanding of their clinical relevance remains largely incomplete. To systematically decipher the effects of human genetic variants, we obtained whole genome sequencing data for 809 individuals from 233 primate species, and identified 4.3 million common protein-altering variants with orthologs in human.

Evaluation of Facial Trauma Scars After Treating by Refining Plastic Surgery Techniques: A Follow-Up Study.

Background: Although early debridement and refining plastic surgery techniques have been shown to be effective in the treatment of facial scars after trauma, their postoperative outcomes have not been quantitatively evaluated by the relevant Scar Cosmesis Assessment and Rating (SCAR) Scale. This study was designed to provide a fair assessment of the appearance and local symptoms of scars after treatment by refining plastic surgery techniques and to share the operational skills of surgical repairs.

Patients And Methods: Patients who received refining plastic surgery techniques were followed up, and facial scars were taken as high-definition photos, which were presented to 6 professional observers, 6 lay observers, and patients themselves to score the facial scars, including: scar spread, erythema, dyspigmentation, track marks or suture marks, hypertrophy/atrophy, itch and pain according to the SCAR.

EMBER multidimensional spectral microscopy enables quantitative determination of disease- and cell-specific amyloid strains.

In neurodegenerative diseases, proteins fold into amyloid structures with distinct conformations (strains) that are characteristic of different diseases. However, there is a need to rapidly identify amyloid conformations in situ. Here, we use machine learning on the full information available in fluorescent excitation/emission spectra of amyloid-binding dyes to identify six distinct different conformational strains in vitro, as well as amyloid-β (Aβ) deposits in different transgenic mouse models.

Designed Transmembrane Proteins Inhibit the Erythropoietin Receptor in a Custom Binding Topology.

Transmembrane (TM) domains as simple as a single span can perform complex biological functions using entirely lipid-embedded chemical features. Computational design has potential to generate custom tool molecules directly targeting membrane proteins at their functional TM regions. Thus far, designed TM domain-targeting agents have been limited to mimicking binding modes and motifs of natural TM interaction partners.

EMBER multi-dimensional spectral microscopy enables quantitative determination of disease- and cell-specific amyloid strains.

Unlabelled: In neurodegenerative diseases proteins fold into amyloid structures with distinct conformations (strains) that are characteristic of different diseases. However, there is a need to rapidly identify amyloid conformations . Here we use machine learning on the full information available in fluorescent excitation/emission spectra of amyloid binding dyes to identify six distinct different conformational strains , as well as Aβ deposits in different transgenic mouse models.

Increasing the operating lifetime of green phosphorescent organic light emitting diodes by reducing charge accumulation at the interface.

The stability and degradation mechanism of phosphorescent organic light emitting diodes (OLEDs) has been an unresolved problem in the past decades. Here, we found that electron accumulation at the interface between the electron blocking layer and the emitting layer is one of the reasons for device degradation. By inserting a thin layer with a shallower LUMO level than that of the electron transporting layer between the emitting layer and the electron transporting layer, we successfully reduced the density of electrons at the interface and greatly improved the lifetime of the resulting green phosphorescent OLEDs.

A UHPLC-QTOF-MS/MS method with a superimposed multiple product ion strategy and esterase inhibitor improved sensitivity for the determination of xylocarpin H in rat plasma.

Xylocarpin H is a natural limonoid that has the potential to be a viable therapeutic candidate whether used alone or in combination with other medications. However, the pharmacokinetic properties of xylocarpin H are still not well understood and require further investigation. Sensitive analysis of xylocarpin H using liquid chromatography tandem triple-quadrupole mass spectrometry is challenging due to its structural feature.

Pt/(InGa)O/-Si Heterojunction-Based Solar-Blind Ultraviolet Photovoltaic Detectors with an Ideal Absorption Cutoff Edge of 280 nm.

GaO is a popular material for research on solar-blind ultraviolet detectors. However, its absorption cutoff edge is 253 nm, which is not an ideal cutoff edge of 280 nm. In this work, by adjusting the ratio of In/Ga elements in the films, a high-quality (InGa)O film with an absorption cutoff edge of 280 nm was obtained, which owns a uniform surface and preferred orientation.

Xylomexicanins K-N: limonoids from the leaves and twigs of .

Six new compounds, xylomexicanins K-N (-), granasteroid () and 5-methoxy-2-pentylbenzofuran-7-ol (), along with nine known compounds were isolated from the leaves and twigs of . Among them, was a biogenetic precursor of 1,8,9-phragmalin limonoid, and represent the first example of degraded A-ring limonoid. The structures of them were elucidated on the basis of one- and two-dimensional NMR spectroscopic data (including H, C-NMR, DEPT, H-H COSY, HSQC, HMBC, and NOESY) and confirmed by high-resolution mass spectrometry.