bluuebunny/crossref_metadata_2025 huggingface dataset:
Topical application of Zanthoxylum piperitum extract improves lateral canthal rhytides by inhibiting muscle contractions
Authors: Hwang Wooseon , Kim Daehyun , Kwon Oh Sun , Kim Yun-Sun , Ahn Byungjun , Kang Nae-Gyu
Published: December 2020

Facial wrinkles are the predominant phenotypes of skin aging. To date, one of the most effective ways to improve wrinkles is botulinum toxin type A (BoNT/A) injection, which inhibits muscle contractions by reducing acetylcholine release from neurons. However, since BoNT/A is a hazardous neurotoxin, the injection can only be performed by medical doctors and the procedure is only possible through invasive injection, causing inconveniences such as pain. To overcome these inconveniences, we tried to find a way to reduce wrinkles non-invasively via mechanisms similar to BoNT/A. We first designed in vitro assays to test BoNT/A-like muscle contraction inhibition in two different model systems. By using the assays, we identified Zanthoxylum piperitum (Z. piperitum) fruit extract as a BoNT-like reagent (27.7% decrease of muscle contraction rates by 1000 ppm of Z. piperitum extract treatment). Next, we determined mechanisms of how Z. piperitum extract decreases muscle contraction rates and found that the extract treatment inhibits electrical signal transduction in neurons. We also showed that among known components of Z. piperitum extract, quercitrin is responsible for muscle contraction inhibition. We further identified that Z. piperitum extract has synergistic effects with acetyl hexapeptide-8 and BoNT/A light chain, which are well-known BoNT-like peptides. Finally, we showed that topical treatment of the Z. piperitum extract indeed decreases facial wrinkles and treatment of Z. piperitum extract with acetyl hexapeptide-8 has a tendency to improve wrinkles synergistically (14.5% improvement on average). The synergistic effect of the combination is expected to improve wrinkles effectively by implementing the BoNT/A mechanisms in a non-invasive way.
Reward sensitivity differs depending on global self-esteem in value-based decision-making
Authors: Ogasawara Aya , Ohmura Yoshiyuki , Kuniyoshi Yasuo
Published: December 2020

Global self-esteem is a component of individual personality that impacts decision-making. Many studies have discussed the different preferences for decision-making in response to threats to a person’s self-confidence, depending on global self-esteem. However, studies about global self-esteem and non-social decision-making have indicated that decisions differ due to reward sensitivity. Here, reward sensitivity refers to the extent to which rewards change decisions. We hypothesized that individuals with lower global self-esteem have lower reward sensitivity and investigated the relationship between self-esteem and reward sensitivity using a computational model. We first examined the effect of expected value and maximum value in learning under uncertainties because some studies have shown the possibility of saliency (e.g. maximum value) and relative value (e.g. expected value) affecting decisions, respectively. In our learning task, expected value affected decisions, but there was no significant effect of maximum value. Therefore, we modelled participants’ choices under the condition of different expected value without considering maximum value. We used the Q-learning model, which is one of the traditional computational models in explaining experiential learning decisions. Global self-esteem correlated positively with reward sensitivity. Our results suggest that individual reward sensitivity affects decision-making depending on one’s global self-esteem.
Prediction of breast cancer molecular subtypes using radiomics signatures of synthetic mammography from digital breast tomosynthesis
Authors: Son Jinwoo , Lee Si Eun , Kim Eun-Kyung , Kim Sungwon
Published: December 2020

We aimed to predict molecular subtypes of breast cancer using radiomics signatures extracted from synthetic mammography reconstructed from digital breast tomosynthesis (DBT). A total of 365 patients with invasive breast cancer with three different molecular subtypes (luminal A + B, luminal; HER2-positive, HER2; triple-negative, TN) were assigned to the training set and temporally independent validation cohort. A total of 129 radiomics features were extracted from synthetic mammograms. The radiomics signature was built using the elastic-net approach. Clinical features included patient age, lesion size and image features assessed by radiologists. In the validation cohort, the radiomics signature yielded an AUC of 0.838, 0.556, and 0.645 for the TN, HER2 and luminal subtypes, respectively. In a multivariate analysis, the radiomics signature was the only independent predictor of the molecular subtype. The combination of the radiomics signature and clinical features showed significantly higher AUC values than clinical features only for distinguishing the TN subtype. In conclusion, the radiomics signature showed high performance for distinguishing TN breast cancer. Radiomics signatures may serve as biomarkers for TN breast cancer and may help to determine the direction of treatment for these patients.
Ion-mediated interactions between like-charged polyelectrolytes with bending flexibility
Authors: Zheng Yitong , Lin Cheng , Zhang Jin-Si , Tan Zhi-Jie
Published: December 2020

Ion-mediated interactions between polyelectrolytes (PEs) are crucial to the properties of flexible biopolymers such as nucleic acids and proteins but the effect of PE flexibility on such interactions has not been explicitly addressed until now. In this work, the potentials of mean force (PMFs) between like-charged PEs with different bending flexibility have been investigated by Monte Carlo simulations and a cylindrical confinement around each PE was involved to model two PEs in an array. We found that in the absence of trivalent salt, the PMFs between like-charged PEs in an array are apparently repulsive while the bending flexibility can visibly decrease the repulsive PMFs. With the addition of high trivalent salt, the PMFs become significantly attractive whereas the attractive PMFs can be apparently weakened by the bending flexibility. Our analyses reveal that the effect of bending flexibility is attributed to the increased PE conformational space, which allows the PEs to fluctuate away to decrease the monovalent ion-mediated repulsion or to weaken the trivalent ion-mediated attraction through disrupting trivalent ion-bridging configuration. Additionally, our further calculations show that the effect of bending flexibility on the ion-mediated interactions is less apparent for PEs without cylindrical confinement.
A novel deep learning conditional generative adversarial network for producing angiography images from retinal fundus photographs
Authors: Tavakkoli Alireza , Kamran Sharif Amit , Hossain Khondker Fariha , Zuckerbrod Stewart Lee
Published: December 2020

Fluorescein angiography (FA) is a procedure used to image the vascular structure of the retina and requires the insertion of an exogenous dye with potential adverse side effects. Currently, there is only one alternative non-invasive system based on Optical coherence tomography (OCT) technology, called OCT angiography (OCTA), capable of visualizing retina vasculature. However, due to its cost and limited view, OCTA technology is not widely used. Retinal fundus photography is a safe imaging technique used for capturing the overall structure of the retina. In order to visualize retinal vasculature without the need for FA and in a cost-effective, non-invasive, and accurate manner, we propose a deep learning conditional generative adversarial network (GAN) capable of producing FA images from fundus photographs. The proposed GAN produces anatomically accurate angiograms, with similar fidelity to FA images, and significantly outperforms two other state-of-the-art generative algorithms ($$p<.001$$

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.
001

and $$p<.0001$$

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.
0001

). Furthermore, evaluations by experts shows that our proposed model produces such high quality FA images that are indistinguishable from real angiograms. Our model as the first application of artificial intelligence and deep learning to medical image translation, by employing a theoretical framework capable of establishing a shared feature-space between two domains (i.e. funduscopy and fluorescein angiography) provides an unrivaled way for the translation of images from one domain to the other.
Identifying side effects of commonly used drugs in the treatment of Covid 19
Authors: Aygün İrfan , Kaya Mehmet , Alhajj Reda
Published: December 2020

To increase the success in Covid 19 treatment, many drug suggestions are presented, and some clinical studies are shared in the literature. There have been some attempts to use some of these drugs in combination. However, using more than one drug together may cause serious side effects on patients. Therefore, detecting drug-drug interactions of the drugs used will be of great importance in the treatment of Covid 19. In this study, the interactions of 8 drugs used for Covid 19 treatment with 645 different drugs and possible side effects estimates have been produced using Graph Convolutional Networks. As a result of the experiments, it has been found that the hematopoietic system and the cardiovascular system are exposed to more side effects than other organs. Among the focused drugs, Heparin and Atazanavir appear to cause more adverse reactions than other drugs. In addition, as it is known that some of these 8 drugs are used together in Covid-19 treatment, the side effects caused by using these drugs together are shared. With the experimental results obtained, it is aimed to facilitate the selection of the drugs and increase the success of Covid 19 treatment according to the targeted patient.
Author Correction: Umbilical cord extracts improve osteoporotic abnormalities of bone marrow-derived mesenchymal stem cells and promote their therapeutic effects on ovariectomised rats
Authors: Saito Akira , Nagaishi Kanna , Iba Kousuke , Mizue Yuka , Chikenji Takako , Otani Miho , Nakano Masako , Oyama Kazusa , Yamashita Toshihiko , Fujimiya Mineko
Published: December 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Author Correction: Perceived stress and non-alcoholic fatty liver disease in apparently healthy men and women
Authors: Kang Danbee , Zhao Di , Ryu Seungho , Guallar Eliseo , Cho Juhee , Lazo Mariana , Shin Hocheol , Chang Yoosoo , Sung Eunju
Published: December 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Future material demand for automotive lithium-based batteries
Authors: Xu Chengjian , Dai Qiang , Gaines Linda , Hu Mingming , Tukker Arnold , Steubing Bernhard
Published: December 2020

The world is shifting to electric vehicles to mitigate climate change. Here, we quantify the future demand for key battery materials, considering potential electric vehicle fleet and battery chemistry developments as well as second-use and recycling of electric vehicle batteries. We find that in a lithium nickel cobalt manganese oxide dominated battery scenario, demand is estimated to increase by factors of 18–20 for lithium, 17–19 for cobalt, 28–31 for nickel, and 15–20 for most other materials from 2020 to 2050, requiring a drastic expansion of lithium, cobalt, and nickel supply chains and likely additional resource discovery. However, uncertainties are large. Key factors are the development of the electric vehicles fleet and battery capacity requirements per vehicle. If other battery chemistries were used at large scale, e.g. lithium iron phosphate or novel lithium-sulphur or lithium-air batteries, the demand for cobalt and nickel would be substantially smaller. Closed-loop recycling plays a minor, but increasingly important role for reducing primary material demand until 2050, however, advances in recycling are necessary to economically recover battery-grade materials from end-of-life batteries. Second-use of electric vehicles batteries further delays recycling potentials.
Isotope Effects as Analytical Probes: Applications of Computational Theory
Authors: Paneth Piotr , Dybala-Defratyka Agnieszka
Published: December 2020

We present an overview of the theory behind isotope effects, explaining how to predict them using modern computational techniques, and how the knowledge coming from computations can be used in the analysis of the behavior of various systems ranging from chemical to enzymatic processes. We illustrate current applications of theoretically predicted kinetic isotope effects using the example of oxidation and hydrogen abstraction reactions taking place in aqueous solution. We demonstrate the use of different computational QM/MM protocols in studies of enzymatic reactions such as dehalogenation, oxygenation, and hydroxylation. Finally, we discuss our ability to predict equilibrium isotope effects, such as vapor pressure isotope effects, using the example of the evaporation of pure-phase organic solvents, binding isotope effects, and isotope effects on the adsorption on graphene.
Electron Spin Resonance for the Detection of Paramagnetic Species: From Fundamentals to Computational Methods for Simulation and Interpretation
Authors: Martín Inocencio , Martin Leo , Das Anwesha , Grootveld Martin , Radu Valentin , Mather Melissa L. , Wilson Philippe B.
Published: December 2020

Methods to detect paramagnetic species in biochemical media are discussed in the context of computational approaches to their spectral simulation and property prediction. Theory is discussed throughout in order to guide the reader through fundamental ESR principles and describe the important role computational techniques play in understanding such spectral data. Examples are provided from the literature, including pedagogical studies in order to offer a breadth of coverage for these fundamental computational approaches in analytical science.
Vitamin A and the Retinoid System – From Nutrition to Endocrine Disruption
Authors: Håkansson Helen
Published: December 2020

Vitamin A, and the retinoid system, play key roles in fundamental life processes. Metabolic and transcriptional machineries are in place in virtually all cells of all organs from the earliest stages of life and over the life-course. Proper performance of these machineries is required to fulfil the molecular and biochemical events that are needed for correct development and homeostasis. The retinoid system is susceptible to modulations by many and diverse categories of chemicals, and also to environmental chemical background exposures. National and international organizations and authorities have identified the retinoid system as a potential target for endocrine disruption and projects are ongoing to determine the scope of the problem and the need for regulatory action(s). In this context, this chapter provides state-of-the-art knowledge on the biology and toxicology of the retinoid system, and provides information on ongoing activities, which aim to better understand to what extent a modulated retinoid system may contribute to the increasing incidence of certain disorders in human and wildlife populations.
Linking Ecohealth and One Health approaches. A Case Study on the EU Water Framework Directive Strategy About Alkylphenols in Aquatic Ecosystems
Authors: Mancini L. , Carere M. , Marcheggiani S.
Published: December 2020

In this work the application of One Health and EcoHealth approaches have been investigated through a case study that links the application of the EU Water Framework Directive (WFD) and the presence of alkylphenols in the river Tiber basin. The WFD has the aim to protect and restore all waterbodies in Europe in order to safeguard human health and the environment and it is based on an ecosystem approach, EcoHealth oriented, that integrates several lines of evidence for the assessment and classification of surface water bodies. Alkylphenols are dangerous chemical substances that are derived from different anthropic sources and are widely present in surface waterbodies; among these substances, Nonylphenols have been classified by the WFD as priority hazardous substances for their properties of toxicity, persistence and bioaccumulation. Nonylphenols raise concern in particular for their endocrine-disrupting effects concerning both human health and aquatic living organisms. In the urban part of the river Tiber several sources of pollution that can release nonylphenols are present and these substances have been detected in biota species such as eel that are key organisms of the aquatic trophic chain of the river Tiber; nonylphenols have been also detected in the suspended matter due to their environmental fate. This case study indicates that the One Health approach should be more connected to the evaluation and knowledge of ecosystems; through an EcoHealth approach it should be possible to detect, at an early stage, the deterioration of the health of the ecosystem, including humans, and therefore to activate actions aimed at recovery while it is still possible to reverse the damage at a reasonable cost.
Interdisciplinary Collaboration between Environmental Health and Clinical Experts on Cancers and Infertility Associated with Exposure to Endocrine Disruptors
Authors: Fucic A. , Mantovani A. , Montano L.
Published: December 2020

Endocrine disrupting chemicals (EDCs) are multi-target agents, which may cause chronic diseases, infertility and different cancer types; the fact that EDCs are risk factors for complex multifactorial diseases calls for multidisciplinary interaction. In particular, this chapter is focused on collaboration of specialists with different expertise in the investigation and prevention of cancer and infertility, two main EDC-related outcomes for which the incidences are constantly increasing, despite the efforts and technological developments of curative medicine. Steroid hormones are recognized as EDCs’ major targets: as estrogen and testosterone are crucial in all biological processes thus also in different disease etiologies, the biological mechanisms affected by EDCs are very complex and demand the support of endocrinological and toxicological expertise for selection of biomarkers, as well as for diagnostics and secondary and tertiary prevention in exposed subjects or communities. Experts in environmental or occupational health perform biomonitoring of subjects exposed environmentally or occupationally to EDCs. Clinicians specialized in endocrinology, oncology, diabetes or infertility anecdotally or never communicate with environmental or occupational health experts and vice versa. Overall, non-communicating groups have diminished capacity to assess and prevent EDC-related health risks. Examples of programs and projects in which environmental health and clinical expertise are joined with common aim and success are included. Bioinformatics, systems biology and deep data analysis are powerful tools, which should be developed in a way that different experts may use them for better exploitation of current and future knowledge and interdisciplinary collaboration.
Highly crystalline Na0.5Bi0.5TiO3 of a photocatalyst valence-band-controlled with Bi(iii) for solar water splitting
Authors: Watanabe Kenta , Iikubo Yoichi , Yamaguchi Yuichi , Kudo Akihiko
Published: December 2020

Highly crystalline Na0.5Bi0.5TiO3 as a photocatalyst valence-band-controlled with Bi(iii) split water under simulated sunlight irradiation.
Multistage porogen-induced heteroporous Co, N-doped carbon catalyst toward efficient oxygen reduction
Authors: Shi Jiawei , Kazim Farhad M. D. , Xue Shiji , Li Jing , Yang Zehui , Cai Weiwei
Published: December 2020

A proper heteroporous structure in Co,N co-doped carbon is facilely engineered using a multistage porogen to boost ORR activity and stability for zinc-air battery applications.
Selective MOCVD synthesis of VO2 crystals on nanosharp Si structures
Authors: Mutilin Sergey V. , Prinz Victor Ya. , Yakovkina Lyubov V. , Gutakovskii Anton K.
Published: December 2020

High-quality single VO2 nanocrystals and ordered arrays of VO2 nanorings were selectively synthesized by chemical vapor deposition (CVD) respectively on the tip apices and on the sidewall scallops.
Displacement parameters from density-functional theory and their validation in the experimental charge density of tartaric acid
Authors: Mroz Damian , Wang Ruimin , Englert Ulli , Dronskowski Richard
Published: December 2020

Advanced theory matches advanced experiment: anisotropic displacement parameters for tartaric acid have been calculated in the quasi-harmonic approximation and determined experimentally based on a charge density study.
The reaction of oleic acid monolayers with gas-phase ozone at the air water interface: the effect of sub-phase viscosity, and inert secondary components
Authors: King Martin D. , Jones Stephanie H. , Lucas Claire O. M. , Thompson Katherine C. , Rennie Adrian R. , Ward Andrew D. , Marks Amelia A. , Fisher Fleur N. , Pfrang Christian , Hughes Arwel V. , Campbell Richard A.
Published: December 2020

Reaction of gas-phase ozone with oleic acid monolayer at the air–water interface leaves no product film. Reaction kinetics change with surface coverage but not with addition of unreactive material or with change of viscosity of the water.
Fast charging with high capacity for aluminum rechargeable batteries using organic additive in an ionic liquid electrolyte
Authors: Park Yeseul , Lee Danbi , Kim Jongmin , Lee Gibaek , Tak Yongsug
Published: December 2020

The electrolyte containing benzene additive in Al-ion battery exhibited the best electrochemical properties with a high specific capacity at an extremely high current rate.
Defects as catalytic sites for the oxygen evolution reaction in Earth-abundant MOF-74 revealed by DFT
Authors: Morales-Vidal Jordi , García-Muelas Rodrigo , Ortuño Manuel A.
Published: December 2020

The oxygen evolution reaction (OER) is the bottleneck of hydrogen production via water splitting and understanding electrocatalysts at atomic level becomes paramount to enhance the efficiency of this process.
Engineering ligand conformation by substituent manipulation towards diverse copper–tricarboxylate frameworks with tuned gas adsorption properties
Authors: Xu Tingting , He Minghui , Fan Lihui , Zhou Ping , Jiang Zhenzhen , He Yabing
Published: December 2020

Two copper–tricarboxylate frameworks with diverse topologies were targeted by engineering the ligand conformations, displaying tunable gas adsorption properties.
(Ni,Co)Se@Ni(OH)2 heterojunction nanosheets as an efficient electrocatalyst for the hydrogen evolution reaction
Authors: Du Yunmei , Zhao Huimin , Wang Wensi , Yang Yu , Wang Minghui , Li Shaoxiang , Liu Yanru , Wang Lei
Published: December 2020

A heterogeneous structure composed of a selenide and Ni(OH)2 can accelerate electron transfer and enrich active sites.
Thermal conductivity of PbTe–CoSb3 bulk polycrystalline composite: role of microstructure and interface thermal resistance
Authors: Kosonowski Artur , Kumar Ashutosh , Parashchuk Taras , Cardoso-Gil Raul , Wojciechowski Krzysztof T.
Published: December 2020

The influence of grain size and interface thermal resistance on thermal conductivity of PbTe–CoSb3 polycrystalline composite.
Tuning magnetic anisotropyviaterminal ligands along the Dy⋯Dy orientation in novel centrosymmetric [Dy2] single molecule magnets
Authors: Kong Ming , Feng Xin , Wang Jia , Zhang Yi-Quan , Song You
Published: December 2020

The SMM properties of four dinuclear DyIIIcomplexes can be effectively tuned by the appropriate alteration of terminal ligands and lattice guests.
Recent progress in electrochemical synthesis of ammonia from nitrogen: strategies to improve the catalytic activity and selectivity
Authors: Yang Bing , Ding Weilu , Zhang Honghua , Zhang Suojiang
Published: December 2020

A systematic summary of strategies to improve the performance of electrochemical NRR catalysts and NRR catalytic systems.
Quantum electronic coherences by attosecond transient absorption spectroscopy: ab initio B-spline RCS-ADC study
Authors: Ruberti M.
Published: December 2020

RCS-ADC simulated X-ray attosecond transient absorption observables unveil and retrieve the quantum electronic coherences upon attosecond molecular photoionisation.
Correction: Black bean protein concentrate ameliorates hepatic steatosis by decreasing lipogenesis and increasing fatty acid oxidation in rats fed a high fat-sucrose diet
Authors: Hernandez-Velazquez Irma , Sanchez-Tapia Monica , Ordaz-Nava Guillermo , Torres Nimbe , Tovar Armando R. , Galvez Amanda
Published: December 2020

Correction for ‘Black bean protein concentrate ameliorates hepatic steatosis by decreasing lipogenesis and increasing fatty acid oxidation in rats fed a high fat-sucrose diet’ by Irma Hernandez-Velazquez et al., Food Funct., 2020, DOI: 10.1039/d0fo02258f.
Solution-based “bottom-up” synthesis of group VI transition metal dichalcogenides and their applications
Authors: Coogan Áine , Gun'ko Yurii K.
Published: December 2020

“Bottom-up’’ synthetic methods have the potential to produce high quality TMD nanostructures with controllable properties such as size, phase, morphology, and at low-cost.
Composition and properties of RF-sputter deposited titanium dioxide thin films
Authors: Daughtry Jesse , Alotabi Abdulrahman S. , Howard-Fabretto Liam , Andersson Gunther G.
Published: December 2020

A simple, low-cost method of preparing photocatalytic TiO2 thin films using RF plasma has been developed, offering known elemental composition, homogenous depositions, and easily modifiable crystallinity and surface properties.
Temperature dependent quantum cutting in cubic BaGdF5:Eu3+ nanophosphors
Authors: Chouryal Yogendra Nath , Sharma Rahul Kumar , Ivanovskikh Konstantin V. , Ishchenko Aleksey V. , Shi Qiufeng , Ivanov Vladimir Yu. , Nigam Sandeep , Pandey Archna , Ghosh Pushpal
Published: December 2020

A task-specific ionic liquid (IL) is employed as a structure directing agent for the synthesis of quantum cutting BaGdF5:Eu3+ nanophosphors.
Electrospinning preparation of perylene-bisimide-functionalized graphene/polylactic acid shape-memory films with excellent mechanical and thermal properties
Authors: Liu Kuo , Peng Qingyuan , Li Ziwei , Cheng Jingzhen , Lao Li , Li Xing , Zhang Zuocai , Lu Shaorong , Li Yuqi
Published: December 2020

Electrospinning preparation of perylene-bisimide-functionalized graphene/polylactic acid composite films with shape-memory properties.
On enhancement and control of green emission of rare earth co-doped hydroxyapatite nanoparticles: synthesis and upconversion luminescence properties
Authors: Nhu Van Hoang , Le Manh Tu , Do Thi Thuy Dung , Pham Vuong-Hung , Nguyen Duy-Hung , Pham Thi Hong Diep , Van Hung Hoang
Published: December 2020

In this work, low-temperature hydrothermal synthesis of a series of xMo–1%Er–10%Yb (x:mol%) doped hydroxyapatite (HA) phosphors was studied.
Imidazolium-based ionic liquid immobilized on functionalized magnetic hydrotalcite (Fe3O4/HT-IM): as an efficient heterogeneous magnetic nanocatalyst for chemical fixation of carbon dioxide under green conditions
Authors: Khalifeh Reza , Zarei Zeinab , Rajabzadeh Maryam
Published: December 2020

Fe3O4/HT-IM with plate-like morphology was synthesized as a novel and highly effective magnetic nanocatalyst and applied in chemical fixation.
In situ construction of sulfated TiO2 nanoparticles with TiOSO4 for enhanced photocatalytic hydrogen production
Authors: Shao Xueqing , Xiao Feng , Zhao Xueying , Hou Zhiyan , Yue Fan , Wang Lu , Wu Ronglan , Wang Jide , Su Xintai , Yang Chao
Published: December 2020

Sulfated TiO2 acts as an efficient catalyst for photocatalytic hydrogen production under simulated sunlight irradiation.
Highly specific nuclear labeling via in situ formation of fluorescent copper nanoparticles
Authors: Kim Seokjoon , Park Ki Soo
Published: December 2020

Specific nuclear labeling is achieved using DNA-templated copper nanoparticles (CuNPs) that are more selective and cost-effective than commercial dyes (DAPI).
On the photophysics of nanographenes – investigation of functionalized hexa-peri-hexabenzocoronenes as model systems
Authors: Haines Philipp , Reger David , Träg Johannes , Strauss Volker , Lungerich Dominik , Zahn Dirk , Jux Norbert , Guldi Dirk M.
Published: December 2020

In this study, the syntheses of edge-functionalized hexa-peri-hexabenzocoronene and investigations by steady-state and time-resolved photospectroscopic techniques, which are completed by electron density distribution calculations, are reported.
Effect of β-nicotinamide mononucleotide on tumor formation and growth in a lung cancer mouse model
Authors: Pan Feng , Kang Shifei , Zhao Yanfeng , Dai Lei , Shao Qi , Yang Yang , Chen Qiankun , Zhu Junjie , Cui Lifeng
Published: December 2020

Nicotinamide mononucleotide (NMN) is an essential precursor of nicotinamide adenine dinucleotide (NAD+), which is an essential coenzyme for various physiological processes including energy metabolism, DNA repair, and cell growth.
Exploring the tubular self-assembly landscape of dinucleobase amphiphiles in water
Authors: Chamorro Paula B. , Aparicio Fatima , Chamorro Raquel , Bilbao Nerea , Casado Santiago , González-Rodríguez David
Published: December 2020

The tubular aqueous assembly of dinucleobase amphiphilic monomers endowed with anionic, neutral or cationic groups is investigated under diverse conditions.
Hydrated negative air ions generated by air–water collision with TiO2 photocatalytic materials
Authors: Zhang Chaoying , Wu Zengnan , Wang Chang , Li Haifang , Li Zenghe , Lin Jin-Ming
Published: December 2020

Illustration of a hydrated negative air ion generation system, water droplets and O2 molecular capture electrons generated by TiO2 to form water cluster ions.
Understanding the role of nickel–iron (oxy)hydroxide (NiFeOOH) electrocatalysts on hematite photoanodes
Authors: Lee Jihye , Seo Daye , Won Sunghwan , Chung Taek Dong
Published: December 2020

A NiFeOOH electrocatalyst prepared by photo-assisted anodic deposition on hematite performs a dual function: increasing the water oxidation kinetics and suppressing surface charge recombination.
Twist dynamics and buckling instability of ring DNA: the effect of groove asymmetry and anisotropic bending
Authors: Gutiérrez Fosado Yair Augusto , Landuzzi Fabio , Sakaue Takahiro
Published: December 2020

By combining analytical theory and Molecular Dynamics simulations we study the relaxation dynamics of DNA circular plasmids that initially undergo a local twist perturbation.
Chemically modified glycogens: how they influence formation of amyloid fibrils?
Authors: Holubová Monika , Lobaz Volodymyr , Loukotová Lenka , Rabyk Mariia , Hromádková Jiřina , Trhlíková Olga , Pechrová Zdislava , Groborz Ondřej , Štěpánek Petr , Hrubý Martin
Published: December 2020

Chemically modified glycogens strongly influence the formation of amyloid fibrils.
The stepwise organization of nanoparticles into a Pickering emulsion
Authors: Xu Jingjing , Xu Wei , Sun Dayin , Xiao Haihua , Yang Zhenzhong
Published: December 2020

Homogeneous composite nanoparticles undergo stepwise organization from individual nanoparticles that capture oil to stable aggregates to the formation of a Pickering emulsion as oil is continuously fed into the aqueous dispersion.
Deep learning and generative methods in cheminformatics and chemical biology: navigating small molecule space intelligently
Authors: Kell Douglas B. , Samanta Soumitra , Swainston Neil
Published: December 2020

The number of ‘small’ molecules that may be of interest to chemical biologists — chemical space — is enormous, but the fraction that have ever been made is tiny. Most strategies are discriminative, i.e. have involved ‘forward’ problems (have molecule, establish properties). However, we normally wish to solve the much harder generative or inverse problem (describe desired properties, find molecule). ‘Deep’ (machine) learning based on large-scale neural networks underpins technologies such as computer vision, natural language processing, driverless cars, and world-leading performance in games such as Go; it can also be applied to the solution of inverse problems in chemical biology. In particular, recent developments in deep learning admit the in silico generation of candidate molecular structures and the prediction of their properties, thereby allowing one to navigate (bio)chemical space intelligently. These methods are revolutionary but require an understanding of both (bio)chemistry and computer science to be exploited to best advantage. We give a high-level (non-mathematical) background to the deep learning revolution, and set out the crucial issue for chemical biology and informatics as a two-way mapping from the discrete nature of individual molecules to the continuous but high-dimensional latent representation that may best reflect chemical space. A variety of architectures can do this; we focus on a particular type known as variational autoencoders. We then provide some examples of recent successes of these kinds of approach, and a look towards the future.
Bioinformatic analysis of key pathways and genes involved in pediatric atopic dermatitis
Authors: Wang Tianyi , Zhang Bingxin , Li Danhui , Qi Xiaoli , Zhang Chijin
Published: December 2020

The initiation of atopic dermatitis (AD) typically happens very early in life, but most of our understanding of AD is derived from studies on AD patients in adult. The aim of the present study was to identify gene signature speficic to pediatric AD comapred with adult AD. The gene expression profiles of four datasets (GSE32924, GSE36842, GSE58558, and GSE107361) were downloaded from the GEO database. Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes pathway (KEGG) enrichment analyses were performed, and protein–protein interaction (PPI) network was constructed by Cytoscape software. Total 654 differentially expressed genes (DEGs) (394 up-regulated and 260 down-regulated) were identified in pediatric AD samples with adult AD samples as control. The up-regulated DEGs were significantly enriched in the migration and chemotaxis of granulocyte and neutrophil, while down-regulated DEGs were significantly enriched in biological adhesion. KEGG pathway analysis showed that up-regulated DEGs participated in chemokine signaling pathway while down-regulated DEGs participated in adherens junction, focal adhesion, and regulation of actin cytoskeleton. The top 10 hub genes GAPDH, EGFR, ACTB, ESR1, CDK1, CXCL8, CD44, KRAS, PTGS2, and SMC3 were involved in chemokine signaling pathway, cytokine–cytokine receptor interaction, interleukin-17 signaling pathway, and regulation of actin cytoskeleton. In conclusion, we identified DEGs and hub genes involved in pediatric AD, which might be used as therapeutic targets and diagnostic biomarkers for pediatric AD.
ACE2: from protection of liver disease to propagation of COVID-19
Authors: Warner Fiona J. , Rajapaksha Harinda , Shackel Nicholas , Herath Chandana B.
Published: December 2020

Twenty years ago, the discovery of angiotensin-converting enzyme 2 (ACE2) was an important breakthrough dramatically enhancing our understanding of the renin–angiotensin system (RAS). The classical RAS is driven by its key enzyme ACE and is pivotal in the regulation of blood pressure and fluid homeostasis. More recently, it has been recognised that the protective RAS regulated by ACE2 counterbalances many of the deleterious effects of the classical RAS. Studies in murine models demonstrated that manipulating the protective RAS can dramatically alter many diseases including liver disease. Liver-specific overexpression of ACE2 in mice with liver fibrosis has proved to be highly effective in antagonising liver injury and fibrosis progression. Importantly, despite its highly protective role in disease pathogenesis, ACE2 is hijacked by SARS-CoV-2 as a cellular receptor to gain entry to alveolar epithelial cells, causing COVID-19, a severe respiratory disease in humans. COVID-19 is frequently life-threatening especially in elderly or people with other medical conditions. As an unprecedented number of COVID-19 patients have been affected globally, there is an urgent need to discover novel therapeutics targeting the interaction between the SARS-CoV-2 spike protein and ACE2. Understanding the role of ACE2 in physiology, pathobiology and as a cellular receptor for SARS-CoV-2 infection provides insight into potential new therapeutic strategies aiming to prevent SARS-CoV-2 infection related tissue injury. This review outlines the role of the RAS with a strong focus on ACE2-driven protective RAS in liver disease and provides therapeutic approaches to develop strategies to prevent SARS-CoV-2 infection in humans.
Pulling the springs of a cell by single-molecule force spectroscopy
Authors: Mukherjee Chandrayee , Bera Manindra , Koti Ainavarapu Sri Rama , Sengupta Kaushik
Published: December 2020

The fundamental unit of the human body comprises of the cells which remain embedded in a fibrillar network of extracellular matrix proteins which in turn provides necessary anchorage the cells. Tissue repair, regeneration and reprogramming predominantly involve a traction force mediated signalling originating in the ECM and travelling deep into the cell including the nucleus via circuitry of spring-like filamentous proteins like microfilaments or actin, intermediate filaments and microtubules to elicit a response in the form of mechanical movement as well as biochemical changes. The ‘springiness’ of these proteins is highlighted in their extension–contraction behaviour which is manifested as an effect of differential traction force. Atomic force microscope (AFM) provides the magic eye to visualize and quantify such force-extension/indentation events in these filamentous proteins as well as in whole cells. In this review, we have presented a summary of the current understanding and advancement of such measurements by AFM based single-molecule force spectroscopy in the context of cytoskeletal and nucleoskeletal proteins which act in tandem to facilitate mechanotransduction.
Research on fast response criterion of power grid distributed loads after HVDC block fault
Authors: Wang Yuling , Zhang Wannan , Sun Haishun , Xiang Yingmeng , Shi Di , Wang Zhiwei
Published: December 2020

The system equivalent inertia of the power grid is gradually decreased with the increasing penetration of renewable energy resources, which leads to a higher risk of frequency fluctuation after a major fault. For the frequency emergency control in the scenario of a high‐voltage direct current (HVDC) line block fault, a novel criterion for enabling the fast response of user‐end distributed loads is proposed in this study based on voltage feature identification and frequency drop detection. The reactive power to voltage sensitivity coefficient is combined with the Hausdorff algorithm to increase the accuracy of the calculation. The proposed criterion can realise the HVDC block fault identification at the end of the distribution grid, so as to achieve fast decentralised decision‐making for distributed loads. This method may greatly reduce the need for high‐speed communication and take actions faster than the primary and secondary frequency controls of the traditional units. The criterion makes it possible for low voltage small load in the user‐end to be controlled precisely and selectively to fill the large power imbalanced caused by an HVDC block fault. The validity and superiority of the criterion are verified by simulation experiments using multiple test systems.
Residual life prediction of marine EPR cable under discontinuous operation
Authors: Cai Li , Lin Jingdong , Liao Xiaoyong
Published: December 2020

It is known that marine cable is responsible for the transmission of electric energy and electrical signals of the ship. In order to predict the residual life of cable under discontinuous operation, a non‐destructive online life prediction model is established based on retention rate of hardness (RRH). This study takes the marine ethylene propylene rubber (EPR) cable as the research object. Using time temperature superposition principle, the optimal time temperature shift factor is calculated using particle swarm optimisation and steepest descent method. After that the main curve was fitted exponentially to acquire the relationship between RRH and ageing time. Compared with the existing model, the results indicate that the proposed model has higher prediction accuracy. On this basis, the residual life prediction model based on RRH of marine EPR under discontinuous operation is presented by adding time parameters. The effectiveness of the method is verified by simulation. Thus, it provides theoretical guidance for solving the problem of marine cable replacement time.
Direct method for transient stability assessment of a single wind turbine generator subject to LVRT requirements
Authors: Sohn Alexandre Prodóssimo , Abrantes Adriano Lima , Alberto Luís Fernando Costa
Published: December 2020

The authors report on a step towards the development of direct methods for transient stability assessment of power systems with integrated wind turbine generators subject to low voltage ride‐through constraints. In this study, they propose an approach to assess transient stability of a single wind turbine generator against an infinite bus using an energy function along with an extension of the potential energy boundary surface method. The proposed approach exploits the theory of constrained dynamical systems and the concept of constrained stability region to efficiently estimate critical clearing times taking into account not only the issue of stability due to rotor acceleration but also the issue of operational limit violations, such as low‐voltage ride‐through curve violations. Very often, wind turbine generators are disconnected due to violation of operational limits, such as under‐voltage limits, instead of rotor acceleration. The proposed approach correctly estimates the critical clearing times to avoid operational limit violations, such as the low‐voltage ride‐through constraint violation, while traditional direct methods would fail to appropriately estimate such clearing times. They illustrate the effectiveness of the proposed approach by means of case studies considering two types of wind turbine generators, the fixed‐ and limited‐variable‐speed wind turbine generators.
CNN‐based infrared dim small target detection algorithm using target‐oriented shallow‐deep features and effective small anchor
Authors: Du Jinming , Lu Huanzhang , Hu Moufa , Zhang Luping , Shen Xinglin
Published: December 2020

For the extremely small size and low signal‐to‐clutter ratio, target detection in infrared images is still a considerable challenge. Specifically, it is very difficult to detect the point targets because there is no texture and shape information can be used. A target‐oriented shallow‐deep feature‐based detection algorithm is proposed, opening up a promising direction for convolutional neural network‐based infrared dim small target detection algorithms. To ensure that small target instances can be used correctly for networks, the effective small anchor is designed according to the shallow layer of ResNet50. To determine whether a detection result belongs to the target, the authors depend on whether the detection centre is included in the ground truth area, rather than on the Intersection Over Union overlap rate, which avoids misjudging the detection result. In this way, small targets can be trained and detected correctly through ResNet50. More importantly, the authors demonstrate that spatially finer shallow features are crucial for small target detection and that semantically stronger deep features are helpful for improving detection probability. Experimental results on simulation data sets and real data sets show that the proposed algorithm can detect the point target when the local signal‐to‐clutter ratio is approximately 1.3, displaying infinite advantage and great potentiality.
Highly sensitive NADH detection by utilising an aluminium hydroxide/iron hydroxide/MWCNTs nanocomposite film‐modified electrode
Authors: Wang Yu , Yin Lingling , Li Xia , Shang Ran , Yang Xiangli , Zhou Xiaoyan , Chen Yen
Published: December 2020

Glassy carbon electrode (GCE) modified with aluminium hydroxide/iron hydroxide/multi‐walled carbon nanotubes (AH/IH/MWCNTs) composites has been prepared by a simple method and applied for dihydro‐nicotinamide adenine dinucleotide (NADH) detection. AH/IH can not only accelerate electron transfer but also electrostatically interact with the phosphate groups of NADH through iron hydroxide to improve the sensitivity of the sensor. Meanwhile, MWCNTs served as a bonding agent to provide a built‐in conductor, which resulted in boosted electron transfer at the interface. Compared with the GCE, MWCNTs–GCE, and AH/MWCNTs–GCE, the AH/IH/MWCNTs–GCE exhibited an extraordinary electrocatalytic response towards NADH, with a wide linear concentration range from 0.5 to 220 μM with a low‐detection limit of 0.30 μM, at a comparatively low potential (+0.15 V versus Ag/AgCl). Moreover, alcohol dehydrogenase was used as a model system for the design of a sensitive ethanol biosensor. The resulting biosensor exhibited an ethanol sensitivity of 9 μA/mM, a concentration range of 20–400 μM, and a detection limit of 5 μM. These results demonstrate the potential of the AH/IH/MWCNTs nanocomposite film for biosensors in combination with NADH‐producing enzymes.
Digital Technologies and Elaboration of Mechanisms for Expert Examination of Scientific and Technical Potential of Universities
Authors: Amelina Ksenia E. , Minaev Vladimir A. , Shchepkin Alexander V.
Published: December 2020

Within the framework of using digital technologies, this article substantiates mechanisms for examining scientific and technical potential of universities with introduction of methods of the active system management. Rigorous mathematical proofs are provided of the equilibrium state existence in expert examination procedures reflecting the experts’ subjectivity. In particular, experts’ interest in the examination results, as well as in their own personal ratings are demonstrated. It is concluded that digitalization of scientific and educational activities in modern universities possesses an important consequence in the form of elaborating programs for optimal management of their intellectual activity results. In addition, considered mechanisms of expert examination procedures make it possible with a high degree of correctness to evaluate complex projects connected to digitalization of scientific and technical products and optimization of resource management in executing programs at the universities.
Digital Design as a Key Approach to Shortening MEMS Development Cycle
Authors: Androniс Mihail M. , Rodionov Ilya A. , Tsvetkov Yurii B.
Published: December 2020

A comparative analysis of new product development principles in microelectronics, mechanical engineering, and MEMS production is carried out. A MEMS integrated digital modeling approach is proposed based on the formation of a knowledge base, including a description of basic structural elements and basic tested process sequences for their manufacture.
Experience in the Formation of Competencies in the Field of Information Technology Security in the Educational Programs of MIEM NRU HSE
Authors: Belov Aleksandr , Kabanov Artem , Los Alexey
Published: December 2020

The paper discusses the development and testing of a model of competencies in information security which ensures the effective interaction of society, business, the labor market and education in the digital economy. The proposed model is based on the requirements of employers for the training of a modern engineer. In accordance with the developed competency model in the field of information security the original educational standards for engineering education implemented at MIEM NRU HSE were modernized.