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arXiv 2023年

作者： Zhang, Cunzhi Puligheddu, Marcello Zhang, Linfeng Car, Roberto Galli, Giulia Pritzker School of Molecular Engineering University of Chicago ChicagoIL60637 United States Materials Science Division Center for Molecular Engineering Argonne National Laboratory LemontIL60439 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States Department of Chemistry University of Chicago ChicagoIL60637 United States

Measuring the thermal conductivity (κ) of water at extreme conditions is a challenging task and few experimental data are available. We predict κ for temperatures and pressures relevant to the conditions of the Earth mantle, between 1,000 and 2,000 K and up to 22 GPa. We employ close to equilibrium molecular dynamics simulations and a deep neural network potential fitted to density functional theory data. We then interpret our results by computing the equation of state of water on a fine grid of points and using a simple model for κ. We find that the thermal conductivity is weakly dependent on temperature and monotonically increases with pressure with an approximate square-root behavior. In addition we show how the increase of κ at high pressure, relative to ambient conditions, is related to the corresponding increase in the sound velocity. Although the relationships between the thermal conductivity, pressure and sound velocity established here are not rigorous, they are sufficiently accurate to allow for a robust estimate of the thermal conductivity of water in a broad range of temperatures and pressures, where experiments are still difficult to perform. Copyright © 2023, The Authors. All rights reserved.

关键词： Thermal conductivity

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Negatively charged phospholipids accelerate the membrane fusion activity of the plant-specific insert domain of an aspartic protease

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Journal of Biological Chemistry 2022年第1期298卷 101430-101430页

作者： Zhao, Xiaoli Ma, Xiaomin Dupius, John H. Qi, Ruxi Tian, Jenny Chen, Jiaxin Ou, Xiuyuan Qian, Zhaohui Liang, Dehai Wang, Peiyi Yada, Rickey Y. Wang, Shenlin College of chemistry and molecular engineering Beijing NMR center Peking University Beijing100871 China State Key Laboratory of Bioreactor Engineering East China University of Science and Technology Shanghai200237 China Cryo-EM center Southern University of Science and Technology Shenzhen518055 China Food Nutrition and Health Program Faculty of Land and Food Systems the University of British Columbia VancouverBC Canada MOH Key Laboratory Institute of Pathogen Biology Chinese Academy of Medical Science Beijing China Beijing National Laboratory for Molecular Sciences Beijing China

Various plants use antimicrobial proteins/peptides as a means to resist phytopathogens. In the potato, Solanum tuberosum, the plant-specific insert (PSI) domain of an aspartic protease performs this role by disrupting phytopathogen plasma membranes. However, the mechanism by which PSI selects target membranes has not been elucidated. Here, we studied PSI-induced membrane fusion, focusing on the effects of lipid composition on fusion efficiency. Membrane fusion by the PSI involves an intermediate state whereby adjacent liposomes share their bilayers. We found that increasing the concentration of negatively charged phosphatidylserine (PS) phospholipids substantially accelerated PSI-mediated membrane fusion. NMR data demonstrated that PS did not affect the binding between the PSI and liposomes, but had seminal effects on the dynamics of PSI interaction with liposomes. In PS-free liposomes, the PSI underwent significant motion, which was suppressed on PS-contained liposomes. molecular dynamics simulations showed that the PSI binds to PS-containing membranes with a dominant angle ranging from -31° to 30°, with respect to the bilayer, and is also present closer to the membrane surfaces. In contrast, PSI is mobile and exhibits multiple topological states on the surface of PS-free membranes. Taken together, our data suggested that PS lipids limit the motion of the anchored PSI, bringing it closer to the membrane surface and efficiently bridging different liposomes to accelerate fusion. As most phytopathogens have a higher content of negatively charged lipids as compared to host cells, these results indicate that the PSI selectively targets negatively charged lipids, which likely represents a way of distinguishing the pathogen from the host. © 2022 American Society for Biochemistry and molecular Biology Inc.. All rights reserved.

关键词： molecular dynamics

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Mussel-Inspired and Bioclickable Peptide Engineered Surface to Combat Thrombosis and Infection

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Research 2022年第3期2022卷 91-104页

作者： Xiaohui Mou Hongbo Zhang Hua Qiu Wentai Zhang Ying Wang Kaiqin Xiong Nan Huang Hélder A.Santos Zhilu Yang Affiliated Dongguan Hospital Southern Medical UniversityDongguanGuangdong 523059China Guangdong Provincial Key Laboratory of Shock and Microcirculation GuangzhouGuangdong 510080China Key Laboratory of Advanced Technologies of Materials Ministry of EducationSchool of Materials Science and EngineeringSouthwest Jiaotong UniversityChengdu 610031China Pharmaceutical Sciences Laboratory Åbo Akademi UniversityTurku Biosciences CenterUniversity of Turku andÅbo Akademi University20520 TurkuFinland State Key Laboratory of Molecular Engineering of Polymers Fudan UniversityShanghai 200438China Department of Biomedical Engineering and W.J.Kolff Institute for Biomedical Engineering and Materials Science University Medical Center Groningen/University of GroningenAnt.Deusinglaan 19713 AV GroningenNetherlands Drug Research Program Division of Pharmaceutical Chemistry and TechnologyFaculty of PharmacyUniversity of HelsinkiFI-00014 HelsinkiFinland

Thrombosis and infections are the two major complications associated with extracorporeal circuits and indwelling medical devices,leading to significant mortality in *** address this issue,here,we report a biomimetic surface engineering strategy by the integration of mussel-inspired adhesive peptide,with bio-orthogonal click chemistry,to tailor the surface functionalities of tubing and *** by mussel adhesive foot protein,a bioclickable peptide mimic(DOPA)4-azidebased structure is designed and grafted on an aminated tubing robustly based on catechol-amine ***,the dibenzylcyclooctyne(DBCO)modified nitric oxide generating species of 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid(DOTA)chelated copper ions and the DBCO-modified antimicrobial peptide(DBCO-AMP)are clicked onto the grafted surfaces via bio-orthogonal *** combination of the robustly grafted AMP and Cu-DOTA endows the modified tubing with durable antimicrobial properties and ability in long-term catalytically generating NO from endogenous snitrosothiols to resist adhesion/activation of platelets,thus preventing the formation of ***,this biomimetic surface engineering technology provides a promising solution for multicomponent surface functionalization and the surface bioengineering of biomedical devices with enhanced clinical performance.

关键词： DOTA generating Engine

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Ser38-His93-Asn91 triad confers resistance of JFH1 HCV NS5A-Y93H variant to NS5A inhibitors

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FEBS Journal 2024年第6期291卷 1264-1274页

作者： Lee, Wei-Ping Tsai, Keng-Chang Liao, Shi-Xian Huang, Yi-Hsiang Hou, Ming-Chih Lan, Keng-Hsin Department of Medical Research Taipei Veterans General Hospital Taiwan Institute of Biochemistry and Molecular Biology School of Life Sciences National Yang Ming Chiao Tung University Taipei Taiwan National Research Institute of Chinese Medicine Ministry of Health and Welfare Taipei Taiwan The Ph.D. Program for Medical Biotechnology College of Medical Science and Technology Taipei Medical University Taiwan Division of Gastroenterology and Hepatology Department of Medicine Taipei Veterans General Hospital Taiwan School of Medicine College of Medicine National Yang Ming Chiao Tung University Taipei Taiwan Institute of Clinical Medicine School of Medicine National Yang Ming Chiao Tung University Taipei Taiwan Institute of Pharmacology College of Medicine National Yang Ming Chiao Tung University Taipei Taiwan

HCV NS5A is a dimeric phosphoprotein involved in HCV replication. NS5A inhibitors are among direct-acting antivirals (DAA) for HCV therapy. The Y93H mutant of NS5A is resistant to NS5A inhibitors, but the precise mechanism remains unclear. In this report, we proposed a Ser38-His93-Asn91 triad to dissect the mechanism. Using pymol 1.3 software, the homology structure of JFH1 NS5A was determined based on the dimer structure of genotype 1b extracted from the database Protein DataBank (***/pdbsum) with codes 1ZH1 and 3FQM/3FQQ. FLAG-NS5A-WT failed to form dimer in the absence of nonstructural proteins from subgenomic replicon (NS3-5A);however, FLAG-NS5A-Y93H was able to form dimer without the aid of NS3-5A. The Ser38-His93-Asn91 triad in the dimer of the Y93H variant predicts a structural crash of the cleft receiving the NS5A inhibitor daclatasvir. The dimerization assay revealed that the existence of JFH1-NS5A-1ZH1 and -3FQM homology dimers depended on each other for existence and that both NS5A-WT 1ZH1 and 3FQM dimers cooperated to facilitate RNA replication. However, NS5A-Y93H 1ZH1 alone could form dimer and conduct RNA replication in the absence of the 3FQM structure. In conclusion, this study provides novel insight into the functional significance of the Ser38-His93-Asn91 triad in resistance of the Y93H variant to NS5A inhibitors. © 2023 Federation of European Biochemical Societies.

关键词： dimerization drug resistance Hepatitis C virus inhibitor NS5A Y93H mutant

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Methylglyoxal impairs human dermal fibroblast survival and migration by altering RAGE-hTERT mRNA expression in vitro

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Toxicology Reports 2024年 13卷 101835页

作者： Prakoso, Nurul Muhammad Sundari, Ayu Mulia Fadhilah Abinawanto Pustimbara, Anantya Dwiranti, Astari Bowolaksono, Anom Master Program in Biology Department of Biology Faculty of Mathematics and Natural Science University of Indonesia West Java Depok 16424 Indonesia Cellular and Molecular Mechanisms in Biological System (CEMBIOS) Research Group Department of Biology Faculty of Mathematics and Natural Science University of Indonesia West Java Depok 16424 Indonesia Tokyo Institute of Technology School of Life Science and Technology 4259 Midori-ku Yokohama 2268501 Japan Center for Photodynamic Medicine Kochi Medical School Kohasu Oko-cho Kochi Nankoku-shi 783-8505 Japan

Fibroblasts are native residents in dermal layer of human skin which are important for dermal regeneration and essential during cutaneous wound healing by releasing inflammatory markers and actively migrate to close an open wound. Premature skin ageing due to methylglyoxal (MGO) has recently caught the attention considering its potential to accelerate the emergence of skin ageing signs, however previous studies were only focused in primary neonatal dermal fibroblast and NIH3t3 fibroblast cell line. Therefore, thorough investigation is required to study the impact of MGO on primary human dermal fibroblast isolated from adult subject (HDFa). In our experiments, short exposure of MGO was observed to induced significant reductions in cell viability at concentrations of 7.5, 10, 12.5, 15, and 17.5 mM (p < 0.005) after 3 hours of treatment. The cellular death of HDFa at 10, 12.5 and 15 mM of MGO were also marked by increased in intracellular ROS level, indicating the involvement of oxidative stress-induced death in these cells. We also observed enlarge scratch areas of cells exposed with 7.5 and 10 mM MGO compared to control after 26 hours, thereby suggesting a decline in cell migration and viability in this group. We propose the increased ROS as the consequence of AGE-RAGE activation which was marked by significant elevation of RAGE mRNA on cells exposed to 10 mM MGO. Our data also suggest the occurrence of DNA damage events via ROS-induced oxidation or mediated by decline in hTERT mRNA expression. © 2024 The Authors

关键词： Dermal toxicity Human dermal fibroblasts Methylglyoxal Reactive oxygen species

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Masked Vascular Structure Segmentation and Completion in Retinal Images

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IEEE Transactions on Medical Imaging 2025年第6期44卷 2492-2503页

作者： Yi Zhou Thiara Sana Ahmed Meng Wang Eric A. Newman Leopold Schmetterer Huazhu Fu Jun Cheng Bingyao Tan Singapore National Eye Centre Singapore Eye Research Institute 11 Third Hospital Ave Singapore Beth Israel Deaconess Medical Center Harvard Medical School Boston MA USA Department of Neuroscience University of Minnesota Minneapolis MN USA SERI-NTU Advanced Ocular Engineering (STANCE) Program Discovery Tower Singapore Ophthalmology and Visual Sciences Academic Clinical Program (Eye ACP) Duke-NUS Medical School 8 College Rd Singapore Institute of Molecular and Clinical Ophthalmology Basel Switzerland School of Chemical and Biomedical Engineering Nanyang Technological University (NTU) 50 Nanyang Ave Singapore Department of Clinical Pharmacology Medical Physics and Biomedical Engineering Medical University of Vienna Vienna Austria Rothschild Foundation Hospital Paris France Technology and Research Institute of High Performance Computing Agency for Science North Tower Singapore Institute for Infocomm Research Agency for Science Technology and Research Connexis Singapore SERI-NTU Advanced Ocular Engineering Program 50 Nanyang Ave Singapore

Early retinal vascular changes in diseases such as diabetic retinopathy often occur at a microscopic level. Accurate evaluation of retinal vascular networks at a micro-level could significantly improve our understanding of angiopathology and potentially aid ophthalmologists in disease assessment and management. Multiple angiogram-related retinal imaging modalities, including fundus, optical coherence tomography angiography, and fluorescence angiography, project continuous, inter-connected retinal microvascular networks into imaging domains. However, extracting the microvascular network, which includes arterioles, venules, and capillaries, is challenging due to the limited contrast and resolution. As a result, the vascular network often appears as fragmented segments. In this paper, we propose a backbone-agnostic Masked Vascular Structure Segmentation and Completion (MaskVSC) method to reconstruct the retinal vascular network. MaskVSC simulates missing sections of blood vessels and uses this simulation to train the model to predict the missing parts and their connections. This approach simulates highly heterogeneous forms of vessel breaks and mitigates the need for massive data labeling. Accordingly, we introduce a connectivity loss function that penalizes interruptions in the vascular network. Our findings show that masking 40% of the segments yields optimal performance in reconstructing the interconnected vascular network. We test our method on three different types of retinal images across five separate datasets. The results demonstrate that MaskVSC outperforms state-of-the-art methods in maintaining vascular network completeness and segmentation accuracy. Furthermore, MaskVSC has been introduced to different segmentation backbones and has successfully improved performance. The code and 2PFM data are available at: https://***/Zhouyi-Zura/MaskVSC .

关键词： Retina Image segmentation Biomedical imaging Imaging Angiography Training Image color analysis Fluorescence Accuracy Optical imaging

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Observation of possible excitonic charge density waves and metal-insulator transitions in atomically thin semimetals

arXiv

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arXiv 2024年

作者： Gao, Qiang Chan, Yang-Hao Jiao, Pengfei Chen, Haiyang Yin, Shuaishuai Tangprapha, Kanjanaporn Yang, Yichen Li, Xiaolong Liu, Zhengtai Shen, Dawei Jiang, Shengwei Chen, Peng Shenyang National Laboratory for Materials Science Shanghai Center for Complex Physics School of Physics and Astronomy Shanghai Jiao Tong University Shanghai200240 China Institute of Atomic and Molecular Sciences Academia Sinica Taipei10617 Taiwan Physics Division National Center for Theoretical Sciences Taipei10617 Taiwan Shanghai Synchrotron Radiation Facility Shanghai Advanced Research Institute Chinese Academy of Sciences Shanghai201204 China College of Engineering International Advanced Technology Program National Taiwan University of Science and Technology Taiwan Chinese Academy of Sciences Shanghai200050 China National Synchrotron Radiation Laboratory University of Science and Technology of China 42 South Hezuohua Road Hefei Anhui230029 China

Charge density wave (CDW) is a collective quantum phenomenon with a charge modulation in solids1-2. Condensation of electron and hole pairs with finite momentum will lead to such an ordered state3-7. However, lattice symmetry breaking manifested as the softening of phonon modes can occur simultaneously, which makes it difficult to disentangle the origin of the transition8-14. Here, we report a condensed phase in low dimensional HfTe2, whereas angle-resolved photoemission spectroscopy (ARPES) measurements show a metal-insulator transition by lowering the temperature in single triatomic layer (TL) HfTe2. A full gap opening, renormalization of the bands, and emergence of replica bands at the M̅ point are observed in the low temperatures, indicating formation of a CDW in the ground state. Raman spectroscopy shows no sign of lattice distortion within the detection limit. The results are corroborated by first-principles calculations, demonstrating the electronic origin of the CDW. By adding more layers, the phase transition is suppressed and completely destroyed at 3 TL because of the increased screening around the Fermi surface. Interestingly, a small amount of electron doping in 1 TL film during the growth significantly raises the transition temperature (TC), which is attributed to a reduced screening effect and a more balanced electron and hole carrier density. Our results indicate a CDW formation mechanism consistent with the excitonic insulator phase in low dimensional HfTe2 and open up opportunity for realization of novel quantum states based on exciton condensation. © 2024, CC BY.

关键词： Metal insulator transition

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Rapid Electronic Transport Channel of Co-P with Mo in a Heterostructure Embedded with P, N Dual Doped Porous Carbon for Electrocatalytic Oxygen and Hydrogen Evolution

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ChemNanoMat 2024年第7期10卷

作者： Dey, Tapan Rajput, Anubha Jhaa, Gaurav Matsagar, Babasahab M. Chen, Norman C.-R Kumar, Nitish Salunkhe, Rahul Wu, Kevin C.-W. Chakraborty, Biswarup Dutta, Saikat Electrochemical Energy & Sensor Research Laboratory Amity Institute of Click Chemistry Research & Studies Amity University Noida India Department of Chemistry Indian Institute of Technology Delhi Hauz Khas New Delhi110016 India Chemical Information Sciences Laboratory Department of Chemistry Pondicherry University Kalapet Pondicherry605014 India Department of Chemical Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei10617 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taiwan Materials Research Laboratory Department of Physics Indian Institute of Technology Jammu Jammu India Department of Chemical Engineering and Materials Science Yuan Ze University Taoyuan Chung-Li Taiwan Department of Chemical Engineering Chung Yuan Christian University No. 200 Zhongbei Rd. Zhongli Dist. Taoyuan City320 Taiwan

We developed a molybdenum (Mo)-doped cobalt (Co)-heterostructure embedded on a phosphorous (P) and nitrogen (N) dual-doped porous carbon which exhibits an intrinsic electronic transport channel of Co to Mo and P. The P,Mo,O−Co/PNC/NF (NF=Nickel foam) electrode offers 335 mV overpotential at 10 mA cm−2 in OER as compared with PMA-ZIF67-NC/NF and ZIF67-NC/NF electrode with an overpotential of 357 and 373 mV respectively. Linear sweep voltammetry (LSV) of overall water splitting (OWS) supports that the current density gradually increased at a cell potential of 1.6 V with a maximum of 40 mA with a corresponding cell potential of 1.79 V at a current density of 10 mA cm−2. Density functional theory (DFT) calculations for water adsorption on optimized [111] surface of Co, CoMo, and CoMoP2 with adsorbed H2O and corresponding lattice determine the electron density difference of [111] surface with adsorbed H2O for Eads (eV) 4.23 corresponds to adsorption energy for CoMoP2. XANE-EXAFS spectroscopy of P,Mo,O−Co/PNC at Co K edge and Mo K edge suggests the presence of higher valence of both Cox+ and Mox+ without metallic Co and Mo and Co−P and Mo−P bonds as major structural units due to phosphidation as determined by R-space FT-EXAFS spectra. © 2024 Wiley-VCH GmbH.

关键词： Cobalt

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Visible blind, wearable, and omnidirectional near infrared photodetector: A filterless approach

Visible blind, wearable, and omnidirectional near infrared p...

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Frontiers in Optics, FIO 2019 - Part of Frontiers in Optics + Laser science APS/DLS

作者： Kataria, Monika Wang, Wei-Hua Chen, Yang-Fang Institute of Atomic and Molecular Sciences Academia Sinica Taipei115 Taiwan Department of Physics National Central University Chung-Li320 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Institute of Atomic and Molecular Sciences Academia Sinica Taipei115 Taiwan Department of Physics National Taiwan University Taipei106 Taiwan Advanced Research Centre Green Materials Science and Technology National Taiwan University Taipei10617 Taiwan

ISBN: (纸本)9781943580675

We present a highly sensitive, filtlerless, visible blind, omnidirectional and wearable near infrared photodetector suitable for next generation of wearable technologies. Here, the hybrid device constituents include lanthanides doped upconversion nanoparticles, graphene and micro-pyramidical poly(dimethylsiloxane) film. This hybrid device exhibits ultra-high responsivity of ~ 800 AW-1 at VDS = 1 V under 0.07 µW of 980 nm laser illumination. The novel design of the device makes it user friendly, light weight, durable and transparent. © OSA 2019. The Author(s).

关键词： Wearable technology

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High parasitaemia correlates with malaria episodes and the socioeconomic impact of recurrent malaria infection in high-transmission zone of Nigeria

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Bulletin of the National Research Centre 2022年第1期46卷 1-11页

作者： Babamale, Abdulkareem Olarewaju Abdulkareem, Adam Olaitan Yinka, Oyewole Jamiu Folasade, Kolawole Olatundun, Babawale Oluwapelumi Ayodipo, Onitayo Faith Uddin, Mohammad Mosleh Ugbomoiko, Uade Samuel Department of Zoology University of Ilorin Ilorin Nigeria Taiwan International Graduate Program in Molecular Medicine National Yang-Ming Chiao Tung University and Academia Sinica Taipei Taiwan CSIR-Central Drug Research Institute Lucknow India Department of Basic Sciences Babcock University Ilisan-Remo Nigeria Department of Biochemistry and Molecular Biology Mawlana Bhashani Science and Technology University (MBSTU) Santosh Tangail Bangladesh

Recurrent malaria infection is a major phenomenon in a hightransmission zone with deplorable health and socioeconomic consequences on individuals and the public. However, the association between parasitaemia, repeated episodes of the infection, and its socioeconomic impact is less studied. Therefore, this study aimed at bridging this research gap by conducting an epidemiological survey in selected malaria-endemic settings of Kwara state, Nigeria. High prevalence and intensity of infection were observed, 56.6% of 572 study participants were infected with average parasitaemia of 3022.25 ± 1001.51 per µl of blood and the majority of heavy infection was due to Plasmodium falciparum. The heavily asymptomatic infected participants were among the younger age group particularly ≤ 20 years, and infection decreases with increasing age. Parasitaemia and the number of episodes of malaria attacks were positively correlated (R2 = 0.2388, p < 0.0001). Highrecurrent malaria was associated with male (p = 0.001), younger age (p = 0.0012), low-income status (p = 0.0004), bush around habitation (0.0014), and unavoidability of preventive strategies and treatment (p < 0.0001) of malaria. Our study further revealed socioeconomic factors as cause and/or consequence of recurrent malaria infection. Low income individuals (aOR 1.948 95%CI 0.945–2.512) and illiterates (aOR 1.920 95%CI 1.470–2.149), those living close to bush (aOR 2.501 95%CI 2.033–3.714) and dumpsite (aOR 2.718 95%CI 1.661–3.118) are at least twice likely to have recurrent infection. The socioeconomic consequence of recurrent malaria episodes includes reduced economic activities, personal savings, and change of lifestyle in adults, while infected children suffered declined academic performance and sports activities. This study underscores high malaria intensity as a prevalent health problem in our study location and demonstrates a positive correlation between malaria episodes and parasitaemi

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