bluuebunny/crossref_metadata_2025_split huggingface dataset:
The inhibitory effect of KN-93 and KN-62 as a result of CaM-directed blocking animal CaMK2 and plant CDPK activation
Authors: Novozhylov D. O. , Karpov P. A. , Samofalova D. O. , Popitak M. A. , Blume Ya. B. 
Published: October 2020

Aim. The goal of the study was determine whether, from a molecular point of view, inhibitors KN-93 and KN-62 are capable to disrupt the functioning of plant homologs of CaMK2 and being used as tools for the experimental study of Ca2+-dependent phosphorylation in higher plants. Methods. Selected calmodulin 1 H.sapiens reference structure and reconstructed spatial structure of calcium-binding domain of CPK1 A.thaliana. We have conducted the molecular docking of calmodulin-mediated inhibitors to CaMK2: KN-93 and KN-62 for CALM1 H. sapiens and calcium-binding domain of CPK1 A. thaliana with full ligand mobility and static amino acid residues with the use of CCDC GOLD Suite. Results. We have established the presence of spatially homologous structures within CALM1 and CPK1 that might be the binding sites for KN-93 and KN-62. Performing the molecular docking we have shown the utility of those pockets from the point of binding energy for KN-93 and KN-62. We have conducted comparative analysis basing on the results of the CCDC GOLD Suite score functions (GoldScore and ASPScore). Conclusions. It has been shown that the inhibitors of animal CaMK2 - KN93 and KN62 are capable of interacting with the site of the CaM-like domain of the plant protein kinase CPK1 homologous to the similar site of animal calmodulin, which may impair its functionality.
Keywords: CaMK2, CDPK, CPK1, protein kinases, molecular docking, KN-93, KN-62.
Difference in sequences of the Streptomyces globisporus 1912 and 2 its mutants
Authors: Polishchuk L. V. 
Published: October 2020

Aim. The wild-type strain Streptomyces globisporus 1912 was isolated in 1967 from a sample of farmland (Armenia). Two mutants with different phenotypic characteristics were obtained (1912-2 and 1912-4Crt). The nucleotide sequences of 19 genes of the original strain and up to 90% of the genome sequence of its 2 mutants were determined. The aim of the study was to identify differences in the identified sequences of genomic DNA contigs of 2 mutants and individual genes of the original strain. Methods. BLASTN programs were used when comparing the DNA sequences. Results. BLAST analyzes of the sequences of 2 mutants S. globisporus (1912-2 and 1912-4Crt) revealed that they were identical (99.99%). Query cover of homologous sequences of mutants 1912-4Crt and 1912-4Crt was 95%. It was found that a number of mutant contigs (both 1912-2 and 1912-4Crt) were unique - their sequences were completely dissimilar to the sequences contigs of another variant. Conclusions. The determined sequences of genomes of 3 cultures will be useful in the construction of the genetic map of S. globisporus 1912. In addition, the comparative analysis of sequences of mutants can reveal the genetic basis of phenotypic changes.
Keywords: BLAST analysis, sequences, genome, cluster, gene, identity, overlap.
Bayesian statistics in human genetics
Authors: Atramentova L. A. 
Published: October 2020

Using of the Bayes’ method in genetic counseling allows clarifying of the probability of a disease in the offspring, which in some cases can save probands from additional laboratory diagnostic tests due to the extremely low risk which can be calculated. The article is devoted to the usage of the Bayes’ method in human genetics. The concepts of a priori, conditional, total and posterior probabilities are introduced. As an example, a pedigree with a monogenic recessive X-linked trait is considered. An algorithm for calculating of the probability that a patient is a carrier of a pathological gene is presented. The prediction of results made with help of using the classical method of calculations and the Bayesian method are compared. An example for calculation of the gene mutation rate based on epidemiological and genetic data is given. The discussed topic can be taken into account for presenting of courses in human genetics and medical genetics at classical and medical universities, and the given problem can serve as an example for drawing up of tasks for students with pedigrees of various configurations and other attributes.
Keywords: Bayesian method, a priori probability, posterior probability, teaching of genetics, genetic counseling.
The invasive red-eared slider turtle is more successful than the native Chinese three-keeled pond turtle: evidence from the gut microbiota
Authors: Qu Yan-Fu , Wu Yan-Qing , Zhao Yu-Tian , Lin Long-Hui , Du Yu , Li Peng , Li Hong , Ji Xiang 
Published: October 2020

Background
The mutualistic symbiosis between the gut microbial communities (microbiota) and their host animals has attracted much attention. Many factors potentially affect the gut microbiota, which also varies among host animals. The native Chinese three-keeled pond turtle (Chinemys reevesii) and the invasive red-eared slider turtle (Trachemys scripta elegans) are two common farm-raised species in China, with the latter generally considered a more successful species. However, supporting evidence from the gut microbiota has yet to be collected.

Methods
We collected feces samples from these two turtle species raised in a farm under identical conditions, and analyzed the composition and relative abundance of the gut microbes using bacterial 16S rRNA sequencing on the Roach/454 platform.

Results
The gut microbiota was mainly composed of Bacteroidetes and Firmicutes at the phylum level, and Porphyromonadaceae, Bacteroidaceae and Lachnospiraceae at the family level in both species. The relative abundance of the microbes and gene functions in the gut microbiota differed between the two species, whereas alpha or beta diversity did not. Microbes of the families Bacteroidaceae, Clostridiaceae and Lachnospiraceae were comparatively more abundant in C. reevesii, whereas those of the families Porphyromonadaceae and Fusobacteriaceae were comparatively more abundant in T. s. elegans. In both species the gut microbiota had functional roles in enhancing metabolism, genetic information processing and environmental information processing according to the Kyoto Encyclopedia of Genes and Genomes database. The potential to gain mass is greater in T. s. elegans than in C. reevesii, as revealed by the fact that the Firmicutes/Bacteroidetes ratio was lower in the former species. The percentage of human disease-related functional genes was lower in T. s. elegans than in C. reevesii, presumably suggesting an enhanced potential to colonize new habitats in the former species.
The diet of a Sooty Owl from Yarrangobilly Caves, NSW
Authors: Bilney Rohan J. 
Published: October 2020

ABSTRACT
A total of 783 dietary items from a Sooty Owl Tyto tenebricosa tenebricosa with suspected partial xanthochromism (yellow plumage colouration) was identified from Yarrangobilly Caves, NSW. Observations of the owl at the cave and collection of feathers suggest that prey items accumulated between 2011 and 2018. A total of 12 mammal species was detected in the diet, with the Bush Rat Rattus fuscipes, Agile Antechinus Antechinus agilis, Sugar Glider Petaurus breviceps and Rabbit Oryctolagus cuniculus dominating. The diet also included three threatened species, the Eastern Pygmy Possum Cercartetus nanus, Smoky Mouse Pseudomys fumeus and Broad-toothed Rat Mastacomys fuscus. The diversity of prey identified in the diet contrasts markedly with that found in studies of subfossil deposits from the area, supporting evidence of extensive mammal declines since European settlement.
Effect of setup error in the single‐isocenter technique on stereotactic radiosurgery for multiple brain metastases
Authors: Nakano Hisashi , Tanabe Satoshi , Utsunomiya Satoru , Yamada Takumi , Sasamoto Ryuta , Nakano Toshimichi , Saito Hirotake , Takizawa Takeshi , Sakai Hironori , Ohta Atsushi , Abe Eisuke , Kaidu Motoki , Aoyama Hidefumi 
Published: October 2020

AbstractIn conventional stereotactic radiosurgery (SRS), treatment of multiple brain metastases using multiple isocenters is time‐consuming resulting in long dose delivery times for patients. A single‐isocenter technique has been developed which enables the simultaneous irradiation of multiple targets at one isocenter. This technique requires accurate positioning of the patient to ensure optimal dose coverage. We evaluated the effect of six degrees of freedom (6DoF) setup errors in patient setups on SRS dose distributions for multiple brain metastases using a single‐isocenter technique. We used simulated spherical gross tumor volumes (GTVs) with diameters ranging from 1.0 to 3.0 cm. The distance from the isocenter to the target's center was varied from 0 to 15 cm. We created dose distributions so that each target was entirely covered by 100% of the prescribed dose. The target's position vectors were rotated from 0°–2.0° and translated from 0–1.0 mm with respect to the three axes in space. The reduction in dose coverage for the targets for each setup error was calculated and compared with zero setup error. The calculated margins for the GTV necessary to satisfy the tolerance values for loss of GTV coverage of 3% to 10% were defined as coverage‐based margins. In addition, the maximum isocenter to target distance for different 6DoF setup errors was calculated to satisfy the tolerance values. The dose coverage reduction and coverage‐based margins increased as the target diameter decreased, and the distance and 6DoF setup error increased. An increase in setup error when a single‐isocenter technique is used may increase the risk of missing the tumor; this risk increases with increasing distance from the isocenter and decreasing tumor size.
Direct Assembly of Vertically Oriented, Gold Nanorod Arrays
Authors: Zhang Heyou , Liu Yawei , Shahidan Muhammad Faris Shahin , Kinnear Calum , Maasoumi Fatemeh , Cadusch Jasper , Akinoglu Eser Metin , James Timothy D. , Widmer‐Cooper Asaph , Roberts Ann , Mulvaney Paul 
Published: October 2020

AbstractAlthough many nanoscale materials such as quantum dots and metallic nanocrystals exhibit size dependent optical properties, it has been difficult to incorporate them into optical or electronic devices because there are currently no methods for precise, large‐scale deposition of single nanocrystals. Of particular interest is the need to control the orientation of single nanocrystals since the optical properties are usually strongly anisotropic. Here a method based on electrophoretic deposition (EPD) is reported to precisely assemble vertically oriented, single gold nanorods. It is demonstrated that the orientation of gold nanorods during deposition is controlled by the electric dipole moment induced along the rod by the electric field. Dissipative particle dynamics simulations indicate that the magnitude of this dipole moment is dominated by the polarizability of the solution phase electric double layer around the nanorod. The resulting vertical gold nanorod arrays exhibit reflected colors due to selective excitation of the transverse surface plasmon mode. The EPD method allows assembly of arrays with a density of over one million, visually resolvable, vertical nanorods per square millimeter.
A Framework Nucleic Acid Based Robotic Nanobee for Active Targeting Therapy
Authors: Tian Taoran , Xiao Dexuan , Zhang Tao , Li Yanjing , Shi Sirong , Zhong Wenyu , Gong Ping , Liu Zhan , Li Qian , Lin Yunfeng 
Published: October 2020

AbstractDNA nanotechnology has provided new strategies and platforms for cargo delivery. However, DNA‐based nanostructures utilized for cargo delivery have mainly focused on static structures and passive targeting. Here, inspired by honeybee's natural reaction to hazards, a melittin loaded tetrahedron framework nucleic acid (tFNA) nanostructure, for active targeting therapy as a “nanobee” is developed. Upon exposure to target proteins on the cell membrane, the tFNA exoskeleton goes through conformation change, leading to the selective release of melittin from the exoskeleton and the consequent selective lethal effect. As a result, the active targeting of the nanobee to tumor cells is achieved. At the same concentrations of melittin, the nanobee exhibits significantly higher and more selective cytotoxicity against target cells than free melittin molecules, whereas the inactive nanobee shows neglectable lethal effect. Notably, the complete encapsulation of melittin in the tFNA exoskeleton is confirmed by the combination of experimental screening and molecular dynamic analysis, which is proposed to be the origin of the minimized off‐target effects of nanobee. This nanobee concept offers a strategy that may be extended to various dynamic stimuli‐responsive cargo delivery systems, to enhance cargo stability and decrease severe off‐target effects.
Advanced Oxygen Electrocatalysis in Energy Conversion and Storage
Authors: Yang Huan , Han Xiaotong , Douka Abdoulkader Ibro , Huang Lei , Gong Lanqian , Xia Chenfeng , Park Ho Seok , Xia Bao Yu 
Published: October 2020

AbstractOxygen electrocatalysis is of great significance in electrochemical energy conversion and storage. Many strategies have been adopted for developing advanced oxygen electrocatalysts to promote these technologies. In this invited contribution, recent progress in understanding the oxygen electrochemistry from theoretical and experimental aspects is summarized. The major categories of oxygen electrocatalysts, namely, noble‐metal‐based compounds, transition‐metal‐based composites, and nanocarbons, are successively discussed for oxygen reduction and evolution. Design strategies of various oxygen electrocatalysts and their relationship on the structure–activity–performance are comprehensively addressed with the perspectives. Finally, the challenge and outlook for advanced oxygen electrocatalysts are discussed toward energy conversion and storage technologies.
Negative‐Pressure‐Induced Large Polarization in Nanosized PbTiO3
Authors: Sun Jing , Li Qiang , Zhu He , Liu Zhanning , Lin Kun , Wang Na , Zhang Qinghua , Gu Lin , Deng Jinxia , Chen Jun , Xing Xianran 
Published: October 2020

AbstractFerroelectric materials usually undergo decay with particle size decreasing into the nanoscale. At the critical value, the crystal structure undergoes a transition from the ferroelectric to paraelectric phase and the ferroelectricity vanishes. It is a big issue to sufficiently maintain strong ferroelectricity at the nanoscale. Herein, it is reported that synthesized 0D freestanding PbTiO3 nanoparticles (NPs) present negative pressure along the c axis (Δc/cbulk × 100% = −2.406), inducing large spontaneous polarization PS (71.2 µC cm−2 in 12 nm). Further local structural studies by atomic pair distribution functions and extended X‐ray absorption fine structure indicate the structural evolution of nanosized PbTiO3. High‐angle annular dark‐field STEM images reveal the existence of preponderant PbO‐terminations on the surface of the PbTiO3 NPs. Ab initio calculation reveals the enhanced hybridization between Pb and O ions, which gives rise to the negative pressure and tensile stress to stabilize the high tetragonality and large polarization. The present work demonstrates an untraditional route to enhance the ferroelectricity and related properties in functional nanostructured materials, being of significance to nanodevices.
Spontaneous (Anti)meron Chains in the Domain Walls of van der Waals Ferromagnetic Fe5−xGeTe2
Authors: Gao Yang , Yin Qiangwei , Wang Qi , Li Zhuolin , Cai Jianwang , Zhao Tongyun , Lei Hechang , Wang Shouguo , Zhang Ying , Shen Baogen 
Published: October 2020

AbstractThe promise of topologically vortex‐like magnetic spin textures hinges on the intriguing physical properties and theories in fundamental research and their distinguished roles as high‐efficiency information units in future spintronics. The exploration of such magnetic states with unique spin configurations has never ceased. In this study, the emergence of unconventional (anti)meron chains from a domain wall pair is directly observed at zero field in 2D ferromagnetic Fe5−xGeTe2, closely correlated with significant enhancement of the in‐plane magnetization and weak van der Waals interactions. The simultaneous appearance of a large topological Hall effect is observed at the same temperature range as that of the abnormal magnetic transition. Moreover, the distinctive features of the (anti)meron chains and their collective dynamic behavior under external fields may provide concrete experimental evidence for the recent theoretical prediction of the magnetic‐domain‐wall topology and endorse a broader range of possibilities for electronics, spintronics, condensed matter physics, etc.
Reversible Deposition of Lithium Particles Enabled by Ultraconformal and Stretchable Graphene Film for Lithium Metal Batteries
Authors: Zhou Yangen , Zhang Xiao , Ding Yu , Zhang Leyuan , Yu Guihua 
Published: October 2020

AbstractOriginating from inhomogeneous Li deposition and dissolution, the formation of dendritic and/or dead Li lies as a fundamental barrier to the practical implementation of Li metal anodes for high‐energy Li‐ion batteries. Here, an ultraconformal and stretchable solid‐electrolyte interphase (SEI) composed of parallelly stacked few‐layer defect‐free graphene nanosheets, which can deform to remain ultraconformal during the expansion and shrinkage of micro‐sized Li metal particles is reported. The shape‐adaptive graphene protective skin is prepared via a facile mechanical method followed by Li stripping, which enables fast Li‐ion diffusion, and inhibits Li dendrites and Li pulverization. The interlayer slips and wrinkles of the graphene film endow the robust protective skin with high stretchability. This work represents a unique strategy of building ultraconformal and stretchable 2D‐materials‐based protective skins on the surface of Li metal toward high‐energy, long‐life, and safe Li metal batteries.
Precisely Controlling the Position of Bromine on the End Group Enables Well‐Regular Polymer Acceptors for All‐Polymer Solar Cells with Efficiencies over 15%
Authors: Luo Zhenghui , Liu Tao , Ma Ruijie , Xiao Yiqun , Zhan Lingling , Zhang Guangye , Sun Huiliang , Ni Fan , Chai Gaoda , Wang Junwei , Zhong Cheng , Zou Yang , Guo Xugang , Lu Xinhui , Chen Hongzheng , Yan He , Yang Chuluo 
Published: October 2020

AbstractRecent advances in the development of polymerized A–D–A‐type small‐molecule acceptors (SMAs) have promoted the power conversion efficiency (PCE) of all‐polymer solar cells (all‐PSCs) over 13%. However, the monomer of an SMA typically consists of a mixture of three isomers due to the regio‐isomeric brominated end groups (IC‐Br(in) and IC‐Br(out)). In this work, the two isomeric end groups are successfully separated, the regioisomeric issue is solved, and three polymer acceptors, named PY‐IT, PY‐OT, and PY‐IOT, are developed, where PY‐IOT is a random terpolymer with the same ratio of the two acceptors. Interestingly, from PY‐OT, PY‐IOT to PY‐IT, the absorption edge gradually redshifts and electron mobility progressively increases. Theory calculation indicates that the LUMOs are distributed on the entire molecular backbone of PY‐IT, contributing to the enhanced electron transport. Consequently, the PM6:PY‐IT system achieves an excellent PCE of 15.05%, significantly higher than those for PY‐OT (10.04%) and PY‐IOT (12.12%). Morphological and device characterization reveals that the highest PCE for the PY‐IT‐based device is the fruit of enhanced absorption, more balanced charge transport, and favorable morphology. This work demonstrates that the site of polymerization on SMAs strongly affects device performance, offering insights into the development of efficient polymer acceptors for all‐PSCs.
Gas‐Phase 3D Printing of Functional Materials
Authors: de la Huerta Cesar Arturo Masse , Nguyen Viet H. , Sekkat Abderrahime , Crivello Chiara , Toldra‐Reig Fidel , Veiga Pedro Brandao , Quessada Serge , Jimenez Carmen , Muñoz‐Rojas David 
Published: October 2020

AbstractSpatial atomic layer deposition (SALD) is a recent approach 100 times faster than conventional atomic layer deposition (ALD), even at atmospheric pressure. Previous works exploited these assets focussing on high‐rate, large‐area deposition for scaling‐up into mass production. Conversely, this work shows that SALD indeed represents an ideal platform for area‐selective deposition of functional materials by proper design and miniaturization of close‐proximity SALD heads. In particular, the potential offered by 3D printing is used to fabricate low‐cost customized close‐proximity heads, which can be easily designed and modified to obtain different deposition areas, free‐form patterns, and even complex multimaterial structures. Finally, by designing a miniaturized head with circular concentric gas channels, 3D printing of functional materials can be performed with nanometric resolution in Z. This constitutes a new gas‐phase 3D printing approach. Because the process is based on ALD reactions, conformal and continuous thin films of functional materials can be printed at low temperatures and with high deposition rate in the open air. This approach represents a new versatile way of printing functional materials and devices with spatial and topological control, thus extending the potential of SALD and ALD in general, and opening a new avenue in the field of area‐selective deposition of functional materials.
Biocompatible Cost‐Effective Electrophysiological Monitoring with Oxidation‐Free Cu–Au Core–Shell Nanowire
Authors: Kim Dongkwan , Bang Junhyuk , Won Phillip , Kim Youngtaek , Jung Jinwook , Lee Jinwoo , Kwon Jinhyeong , Lee Habeom , Hong Sukjoon , Jeon Noo Li , Han Seungyong , Ko Seung Hwan 
Published: October 2020

AbstractIn spite of its excellent electrical, mechanical, and low‐cost characteristics, copper nanowire has fatal issues in the oxidation problem and the lack of biological compatibility, which occasionally outweighs its advantages and limits its usage as electronics or biodevice applications. In this study, a novel wet chemical synthesis method is developed for the oxidation‐free Cu–Au core–shell nanowire based on the prepared Cu nanowire with alkylamine‐mediated synthesis and ligand exchange. The synthesized Cu–Au core–shell nanowire exhibits improved electrical stability against thermal oxidation under the harsh environment of 80 °C and 80% relative humidity. Additionally, to substantiate suitability for the biomedical application, the enhanced chemical stability and biocompatibility are investigated by utilizing the artificial perspiration and the cell culture. As a proof‐of‐concept demonstration, high performance wearable electromyogram (EMG), electrocardiogram (ECG) sensors for electrophysiological monitoring with the Cu–Au core–shell nanowire electrode are demonstrated with superior oxidation‐resistance and biocompatibility even after the harsh environment test. The Cu–Au core–shell nanowire can provide promising, cost‐effective electrode materials for various wearable electronics applications.
Accurate Prediction of Melt Electrowritten Laydown Patterns from Simple Geometrical Considerations
Authors: Hrynevich Andrei , Liashenko Ievgenii , Dalton Paul D. 
Published: October 2020

AbstractMelt electrowriting (MEW), an electrohydrodynamic additive manufacturing technology, can produce polymer structures with micrometer resolution. Unlike conventional direct writing of fluids, the laydown pattern often deviates from the programmed one, due to a lag in the electrified jet. MEW of increasingly complex patterns currently entails a cumbersome trial‐and‐error procedure of adjusting printing parameters to ensure good accuracy. This issue is addressed with a geometrical model that predicts the expected printed fiber path, based on the coded trajectory, critical translation speed, and the collector speed. The influence of the process parameters on the jet lag is investigated and a general equation for the lag computation is implemented into the model. The presented model can evaluate the printing result up to ten times more accurate than the designed collector movement path and thus assist in identifying printing defects and adjustment of the printing G‐code in advance.