bluuebunny/crossref_metadata_2025_split huggingface dataset:
DICHROWEB: an interactive website for the analysis of protein
secondary structure from circular dichroism spectra
Authors: Lobley A. , Whitmore L. , Wallace B. A. 
Published: July 2002

Abstract
Summary: A user-friendly website for the analysis of protein secondary structures from Circular Dichroism (CD) and Synchrotron Radiation Circular Dichroism (SRCD) spectra has been created.
Availability: It is accessible via a server located at http://www.cryst.bbk.ac.uk/cdweb
Contact: Users may obtain information and apply for a UserID and password from cdweb@mail.cryst.bbk.ac.uk.
Supplementary information: This website forms part of the electronic resources and information service of the Centre for Protein and Membrane Structure and Dynamics (CPMSD) located at http://www.srs.dl.ac.uk/VUV/CD/cpmsd.html.
* To whom correspondence should be addressed (at Birbeck College).
Geno3D: automatic comparative molecular modelling of protein
Authors: Combet Christophe , Jambon Martin , Deléage Gilbert , Geourjon Christophe 
Published: July 2002

Abstract
Geno3D (http://geno3d-pbil.ibcp.fr) is an automatic web server for protein molecular modelling. Starting with a query protein sequence, the server performs the homology modelling in six successive steps: (i) identify homologous proteins with known 3D structures by using PSI-BLAST; (ii) provide the user all potential templates through a very convenient user interface for target selection; (iii) perform the alignment of both query and subject sequences; (iv) extract geometrical restraints (dihedral angles and distances) for corresponding atoms between the query and the template; (v) perform the 3D construction of the protein by using a distance geometry approach and (vi) finally send the results by e-mail to the user.
Availability: Free to academic users http://geno3d-pbil.ibcp.fr
Contact: c.geourjon@ibcp.fr
* To whom correspondence should be addressed.
Bactericidal properties of moxifloxacin and post-antibiotic effect
Authors: Boswell F. J. , Andrews J. M. , Wise R. , Dalhoff A. 
Published: July 2002

Abstract
The time–kill kinetics and post-antibiotic effect (PAE) of moxifloxacin were studied for strains of Streptococcus pneumoniae,Streptococcus pyogenes,Haemophilus influenzae,Staphylococcus aureus and Escherichia coli. Moxifloxacin had a bactericidal effect against all strains tested, with the least rapid bactericidal effect being against S. pyogenes and the most rapid effect against S. aureus and E. coli. The PAE of moxifloxacin was similar to that of other fluoroquinolones and increased with increasing concentration. No association was found between the bactericidal effect of moxifloxacin and the duration of PAE. Gram-positive and Gram-negative organisms were also exposed to concentrations of moxifloxacin, sparfloxacin and amoxycillin that simulated the drug concentrations obtained in human serum after standard oral dosing schedules. Simulation of moxifloxacin concentrations in human serum reduced viable counts more effectively and more rapidly than shown in time–kill experiments; in contrast, sparfloxacin and amoxycillin were less effective than when constant concentrations of these antibacterials were used.
EstB from Burkholderia gladioli: A novel esterase with a β‐lactamase fold reveals steric factors to discriminate between esterolytic and β‐lactam cleaving activity
Authors: Wagner Ulrike G. , Petersen Evamaria I. , Schwab Helmut , Kratky Christoph 
Published: July 2002

AbstractEsterases form a diverse class of enzymes of largely unknown physiological role. Because many drugs and pesticides carry ester functions, the hydrolysis of such compounds forms at least one potential biological function. Carboxylesterases catalyze the hydrolysis of short chain aliphatic and aromatic carboxylic ester compounds. Esterases, d‐alanyl‐d‐alanine‐peptidases (DD‐peptidases) and β‐lactamases can be grouped into two distinct classes of hydrolases with different folds and topologically unrelated catalytic residues, the one class comprising of esterases, the other one of β‐lactamases and DD‐peptidases. The chemical reactivities of esters and β‐lactams towards hydrolysis are quite similar, which raises the question of which factors prevent esterases from displaying β‐lactamase activity and vice versa. Here we describe the crystal structure of EstB, an esterase isolated from Burkholderia gladioli. It shows the protein to belong to a novel class of esterases with homology to Penicillin binding proteins, notably DD‐peptidase and class C β‐lactamases. Site‐directed mutagenesis and the crystal structure of the complex with diisopropyl‐fluorophosphate suggest Ser75 within the “β‐lactamase” Ser‐x‐x‐Lys motif to act as catalytic nucleophile. Despite its structural homology to β‐lactamases, EstB shows no β‐lactamase activity. Although the nature and arrangement of active‐site residues is very similar between EstB and homologous β‐lactamases, there are considerable differences in the shape of the active site tunnel. Modeling studies suggest steric factors to account for the enzyme's selectivity for ester hydrolysis versus β‐lactam cleavage.
3D Hydrogel Evaporator with Vertical Radiant Vessels Breaking the Trade‐Off between Thermal Localization and Salt Resistance for Solar Desalination of High‐Salinity
Authors: Liu Xinghang , Chen Feixiang , Li Yuankai , Jiang Hanjin , Mishra Debesh Devadutta , Yu Fang , Chen Zihe , Hu Chaoquan , Chen Yun , Qu Liangti , Zheng Weitao 
Published: July 2022

AbstractDelivering sufficient water to the evaporation surface/interface is one of the most widely adopted strategies to overcome salt accumulation in solar‐driven interfacial desalination. However, water transport and heat conduction loss are positively correlated, resulting in the trade‐off between thermal localization and salt resistance. Herein, a 3D hydrogel evaporator with vertical radiant vessels is prepared to surmount the long‐standing trade‐off, thereby achieving high‐rate and stable solar desalination of high‐salinity. Experiments and numerical simulations reveal that the unique hierarchical structure, which consists of a large vertical vessel channel, radiant vessels, and porous vessel walls, facilitates strong self‐salt‐discharge and low longitudinal thermal conductivity. With the structure employed, a groundbreaking comprehensive performance, under one sun illumination, of evaporation rate as high as 3.53 kg m−2 h−1, salinity of 20 wt%, and a continuous 8 h evaporation is achieved, which thought to be the best reported result from a salt‐free system. This work showcases the preparation method of a novel hierarchical microstructure, and also provides pivotal insights into the design of next‐generation solar evaporators of high‐efficiency and salt tolerance.
A Chiral Dual‐Core Organoboron Structure Realizes Dual‐Channel Enhanced Ultrapure Blue Emission and Highly Efficient Circularly Polarized Electroluminescence
Authors: Yan Zhi‐Ping , Yuan Li , Zhang Yuan , Mao Meng‐Xi , Liao Xiang‐Ji , Ni Hua‐Xiu , Wang Zhi‐Heng , An Zhongfu , Zheng You‐Xuan , Zuo Jing‐Lin 
Published: July 2022

AbstractThe realization of luminescent materials with narrowband and circularly polarized luminescence (CPL) is of great significance for the development of future optical and photonic devices. Herein, through a steric‐hindrance‐assisted dual‐core strategy, two pairs of chiral dual‐core multiple resonance thermally activated delayed fluorescence (MR‐TADF) materials (R/S‐DOBN and R/S‐DOBNT) are directly constructed by the bonding of two organoboron MR‐TADF monocores (SOBN and SOBNT) with carbazole/3,6‐di‐tert‐butyl‐9H‐carbazole and phenol derivative as donors, realizing obvious CPL and narrowband emissions. Furthermore, the dual‐core effect in the prepared R/S‐DOBN and R/S‐DOBNT increases the transition oscillator strength two times more than that of a monocore structure, while maintaining the ultrapure blue emissions peaking at 453 and 459 nm with a narrower full‐width at half‐maximum of 21 nm through reorganization energy reduction. The circularly polarized organic light‐emitting diodes based on the enantiomers exhibit ultrapure blue emission with Commission Internationale de L'Eclairage (CIE) coordinates of (0.14, 0.10) and (0.13, 0.12), high maximum external quantum efficiencies of 23.9% and 25.6%, and obvious circularly polarized electroluminescence with dissymmetry factors (|gEL|) ≈ 10−3.
Mechano‐Dynamic Analysis of the Bactericidal Activity of Bioinspired Moth‐Eye Nanopatterned Surfaces
Authors: Alameda María Teresa , Osorio Manuel Rodríguez , Pedraz Patricia , Rodríguez Isabel 
Published: July 2022

AbstractIn recent years, the understanding of the bactericidal mechanisms of natural surfaces has received great attention to unravel their design principles for the development of next‐generation mechano‐bactericidal surfaces. Due to the difficulty in characterizing the bacteria–nanostructure interface, many aspects of the physical interaction between bacteria and the surface, and the underlying bactericidal mechanisms, remain unclear. This study focuses on evaluating the dynamics of the mechano‐bactericidal process in the case of the moth‐eye bioinspired topography in relation to the bacteria strain and mechanical characteristics of the surface. The bacteria–nanostructure interface is examined by measuring the deformations inflicted by the nanotopography on the bacterial wall upon attachment using two techniques, namely atomic force microscopy and stereometric analysis of scanning electron microscopy images. All data match well and are in accordance with the expected bacteria mechanical deformation calculated by finite element modeling. This represents a practical methodology to measure bacterial deformations inflicted by nanotopography. The methodology can be implemented to any other bacteria strain or bactericidal topography to verify the degree of mechanical stress and bactericidal efficacy related to the topography and surface stiffness and may serve as a design basis for the fabrication of effective antibacterial surfaces.
Dual‐Atomic Catalysts Deduced from d−π Conjugated Metal−Organic Frameworks for Efficient Oxygen Evolution Reaction
Authors: Liu Jiameng , Zhao Shuangrun , Wang Changbao , Hu Bin , He Linghao , Wang Minghua , Zhang Zhihong , Du Miao 
Published: July 2022

AbstractA series of semiconductive cobalt‐based metal–organic framework (MOFs) are prepared in this work using 2,3,6,7,10,11‐hexaiminotriphenylene (HATP) as ligand and diverse metal ions as the second coordination centers (M = Mn, Ni, and Zn) (denoted as CoxM3‐x(HITP)2 MOFs). The series of bimetallic CoxM3‐x(HITP)2 MOFs exhibit ultrathin graphene‐like nanostructure, highly d–π conjugated network, large specific surface areas, and diverse metal coordination modes. Density functional theory calculations reveal the unique synergism between M (M = Mn, Ni, and Zn) and Co nodes, in which adjacent layers of M atoms can efficiently modulate the electron densities of Co atoms in Co3(HITP)2. As compared, CoxZn3‐x(HITP)2 MOF possesses substantially enhanced electron density around the Co atoms, dual‐metal atomic sites, and rich metal coordination modes, and exhibits superior electrochemical activity. Among them, CoxZn3‐x(HITP)2 displays the outperformed electrocatalytic performances of the oxygen evolution reaction (OER). Particularly, CoxZn3‐x(HITP)2 shows the lowest overpotential of 210 mV and good long‐term stability. This work develops an efficient strategy for designing and regulating atomically dispersed catalysts in conductive MOFs toward clean energy applications.
An Internet‐of‐Disease System for COVID‐19 Testing Using Saliva by an AI‐Controlled Microfluidic ELISA Device
Authors: Bhuiyan Nabil Hossain , Uddin Md. Jalal , Lee Joowon , Hong Jun Hyeok , Shim Joon Sub 
Published: July 2022

AbstractThroughout coronavirus disease (COVID‐19) outbreaks, the centers for disease control and prevention (CDCP) of a country require monitoring of particular territories to provide public health guidance. In this work, the Internet of Diseases (IoD) is suggested for continuous real‐time monitoring of infectious diseases for public health. Because converging information and communication technologies (ICTs) with point‐of‐care (POC) devices to enable the IoD for continuous real‐time health monitoring and processing of clinical records are crucial, an IoD platform associating a lab‐on‐a‐chip (LOC) device to diagnose severe acute respiratory syndrome‐coronavirus‐2 (SARS‐CoV‐2) from oropharyngeal saliva samples have been developed and uploaded the resulted diagnostic data into a cloud‐based system to be connected with CDCP. Moreover, a choropleth IoD map to visualize provincial infection rate is proposed along with the IoD platform. The developed platform is applied for the quantification of SARS‐CoV‐2 N‐protein antigen with a LOD as low as 0.013 ng mL−1 and the infection rate of various provinces is projected with the IoD map successfully. Thus, the proposed IoD system has the potential to become an imperative tool for the disease control and prevention centers to restrain COVID‐19 outbreaks by identifying the severity of particular regions.
Atomically Thin Antimony‐Doped Indium Oxide Nanosheets for Optoelectronics
Authors: Nguyen Chung Kim , Low Mei Xian , Zavabeti Ali , Murdoch Billy J. , Guo Xiangyang , Aukarasereenont Patjaree , Mazumder Aishani , Dubey Aditya , Jannat Azmira , Rahman Md. Ataur , Chiang Ken , Truong Vi Khanh , Bao Lei , McConville Chris F. , Walia Sumeet , Daeneke Torben , Syed Nitu 
Published: July 2022

AbstractWide bandgap semiconducting oxides are emerging as potential 2D materials for transparent electronics and optoelectronics. This fuels the quest for discovering new 2D metal oxides with ultrahigh transparency and high mobility. While the former can be achieved by reducing the thickness of oxide films to only a few nanometers, the latter is more commonly realized by intentional doping. This article reports a one‐step synthesis of few‐unit‐cell‐thick and laterally large antimony‐doped indium oxide (IAO). The doping process occurs spontaneously when the oxide is grown on the surface of a molten Sb–In alloy and 2D IAO nanosheets can be easily printed onto desired substrates. With thicknesses at the atomic scale, these materials exhibit excellent transparency exceeding 98% across the visible and near‐infrared range. Field‐effect transistors based on low‐doped IAO nanosheets reveal a high electron mobility of ≈40 cm2 V−1 s−1. Additionally, a notable photoresponse is observed in 2D IAO‐based photodetectors under ultraviolet (UV) radiation. Photoresponsivities of low‐doped and highly doped IAO at a wavelength of 285 nm are found to be 1.2 × 103 and 0.7 × 103 A W−1, respectively, identifying these materials as promising candidates for the fabrication of high‐performance optoelectronics in the UV region.
Numerical Modeling of the Collective Behavior of Scarab Beetles Transporting Dung Balls and Competing for Them on Complex Terrain
Authors: Filippov Alexander E. , Gorb Stanislav N. 
Published: July 2022

AbstractTo avoid competition for the same food resource, scarab beetles form dung ball and roll it away from the dung pile. They randomly choose direction which they strictly follow. According to previous results, the dynamic behavior of the beetle rolling dung ball is essentially defined by the complexity of the surface. The typical real surface is combined from a universal scale invariant (fractal) component and another component having a well‐defined characteristic scale. If the transported dung ball has a size comparable with the dimensions of peculiarities of the surface, it strongly influences the motion trajectory. On the flat terrain and at the absence of competitors, beetles manage to roll the ball along a nearly perfect straight path. However, even if the beetle is alone, on a more realistic terrain, the motion is more complex. The motion becomes much more complicated in the realistic situation, when the beetles complete for the balls. In this study, a numerical model is developed which combines 1) attraction of the beetles to the dung, (2) production of the balls of different sizes depending on the size/fitness of the animals, 3) the ball transportation on complex terrains, and 4) the competition between the beetles for already existing balls. A strong correlation between typical radius of the ball and the size of the relief minimums and the results of the competitions, as well as possible optimal strategies of the beetle behavior are found.
Designing Ultrafast Cooling Rate for Room Temperature Electrocaloric Effects by Phase‐Field Simulations
Authors: Shao Cancan , Shi Xiaoming , Wang Jing , Xu Jiwen , Huang Houbing 
Published: July 2022

AbstractDue to miniaturization and environmental friendliness, the electrocaloric effect is expected to be applied to refrigerate electronic chips and microdevices. Unlike the conventional electrocaloric effect that focuses on the temperature change, the ultrafast cooling rate is crucial to heat transport in future device units. In this work, controlling the duration of ultrafast electric field pulse on a nanosecond scale (the frequency ∼ GHz), the instant electrocaloric effect is realized in BaTiO3 and Ba(1−x)SrxTiO3 systems based on the modified phase‐field method. A significant ultrafast cooling rate of 108 K s−1 can be achieved due to the application of ultrafast electric field pulse within nanoseconds, which proved to be more efficient than the constant electric field. Furthermore, multiple electric field pulses are designed to realize the cyclic ultrafast cooling. This study provides the fundamental theoretical guidance for ultrafast cooling in solid‐state refrigeration.
Beyond Janus Geometry: Characterization of Flow Fields around Nonspherical Photocatalytic Microswimmers
Authors: Heckel Sandra , Bilsing Clemens , Wittmann Martin , Gemming Thomas , Büttner Lars , Czarske Jürgen , Simmchen Juliane 
Published: July 2022

AbstractCatalytic microswimmers that move by a phoretic mechanism in response to a self‐induced chemical gradient are often obtained by the design of spherical janus microparticles, which suffer from multi‐step fabrication and low yields. Approaches that circumvent laborious multi‐step fabrication include the exploitation of the possibility of nonuniform catalytic activity along the surface of irregular particle shapes, local excitation or intrinsic asymmetry. Unfortunately, the effects on the generation of motion remain poorly understood. In this work, single crystalline BiVO4 microswimmers are presented that rely on a strict inherent asymmetry of charge‐carrier distribution under illumination. The origin of the asymmetrical flow pattern is elucidated because of the high spatial resolution of measured flow fields around pinned BiVO4 colloids. As a result the flow from oxidative to reductive particle sides is confirmed. Distribution of oxidation and reduction reactions suggests a dominant self‐electrophoretic motion mechanism with a source quadrupole as the origin of the induced flows. It is shown that the symmetry of the flow fields is broken by self‐shadowing of the particles and synthetic surface defects that impact the photocatalytic activity of the microswimmers. The results demonstrate the complexity of symmetry breaking in nonspherical microswimmers and emphasize the role of self‐shadowing for photocatalytic microswimmers. The findings are leading the way toward understanding of propulsion mechanisms of phoretic colloids of various shapes.
Microneedle Patches with O2 Propellant for Deeply and Fast Delivering Photosensitizers: Towards Improved Photodynamic Therapy
Authors: Liu Pei , Fu Yangxue , Wei Fulong , Ma Teng , Ren Jingli , Xie Zhanjun , Wang Shanzheng , Zhu Jinjin , Zhang Lianbin , Tao Juan , Zhu Jintao 
Published: July 2022

AbstractPhotodynamic therapy (PDT) is an emerging technique for treating tumors. Especially, topical administration of photosensitizers (PSs) is more favorable for superficial tumor treatments with low systematic phototoxicity. Yet, ineffective migration of PSs to targeted tumor tissues and rapid consumption of O2 during PDT greatly limit their effects. Herein, PS‐loaded microneedle (MN) patches with O2 propellant for a deeper and faster transdermal delivery of PS and improved PDT by embedding sodium percarbonate (SPC) into dissolving poly(vinyl pyrrolidone) MNs are presented. It is shown that SPC in the MNs can react with surrounding fluid to generate gaseous oxygen bubbles, forming vigorous fluid flows and thus greatly enhancing PS of chlorin e6 (Ce6) penetration in both hydrogel models and skin tissues. Reactive oxygen species (ROS) in hypoxic breast cancer cells (4T1 cells) are greatly increased by rapid penetration of PS and relief of hypoxia in vitro, and Ce6‐loaded SPC MNs show an excellent cell‐killing effect. Moreover, lower tumor growth rate and tumor mass after a 20‐d treatment in tumor‐bearing mice model verify the improved PDT in gaseous oxygen‐droved delivery of PS. This study demonstrates a facile yet effective route of MN delivery of PSs for improved PDT in hypoxic tumor treatment.
Polydopamine‐Based All Solid‐State Flexible Organic Neuromorphic Devices for Access Device‐Free Artificial Neural Networks
Authors: Kazemzadeh Setareh , Dodsworth Lloyd , Pereira Inês Figueiredo , van de Burgt Yoeri 
Published: July 2022

AbstractRecent developments in organic neuromorphic devices and biohybrid interfaces are promising examples that show potential to improve implantable devices toward organic adaptive brain‐machine interfaces. However, fully integrated neuromorphic arrays still require relatively complex circuitry that includes multiple access devices to ensure synaptic weight stability and prevent sneak paths. Here, it is shown that polydopamine (PDA), the byproduct of dopamine autoxidation, promotes proton conductivity and can serve as a solid‐state electrolyte. Slow kinetics and high energy barriers of the PDA solid electrolyte prevent loss of conductance state for the device with a three‐terminal configuration without an access device, while partial dedoping of the conductive polymer channel by PDA simultaneously increases its stability in ambient environments. Fabricating the neuromorphic device on a flexible poly(styrene‐block‐isobutylene‐block‐styrene) substrate and the inherent biocompatibility of PDA demonstrates its potential toward more sophisticated implantable neuromorphic circuits for advanced neuroprosthetics.
Cover crops and soil ecosystem engineers
Authors: Blanco‐Canqui Humberto 
Published: July 2022

AbstractEarthworms are key to the engineering of soil ecosystem services. However, how cover crops (CCs) influence these ecosystem engineers has not been widely discussed. This paper reviews (a) CC effects on earthworm abundance, biomass, diversity, and related soil ecosystems services and (b) factors affecting CC effects on earthworms. A review of existing literature (through 29 May 2022) found 22 CC studies on earthworm abundance and 10 on earthworm biomass, but studies on earthworm diversity were few. Cover crops increased earthworm abundance in 13 of 22 studies, increased biomass in five of 10 and had no effect in the rest of studies compared with no CCs. The change (Δ increase) was 11 to 535 earthworms m–2 and 11 to 44 g of earthworm biomass m–2. Cover crop effects on earthworm diversity are mixed. Earthworm abundance was more responsive to CCs than soil C and physical properties, suggesting earthworm abundance should be included as a sensitive measurement in soil health status. Cover crops with low C/N under no‐till or reduced‐till systems promote earthworm abundance relative to CCs with high C/N under conventionally tilled systems. Cover crop mixtures do not increase earthworm abundance more than monocultures. Earthworm abundance generally increases with increasing precipitation (r = 0.45; p = .025) and temperature (r = 0.36; p = .10). Overall, CCs increase earthworm abundance but have mixed effects on earthworm biomass and diversity, although more data from different CC management scenarios and climates are needed for more robust conclusions.