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Controlled Self-assembly of Thermo-responsive Amphiphilic H-shaped Polymer for Adjustable Drug Release

Chinese Journal of Polymer science 2018年第3期36卷 406-416页

作者： Yang Bai Fang-Yuan Xie Wei Tian College of Chemistry and Chemical Engineering Shaanxi University of Science and TechnologyXi'an 710021China Ministry of Education Key Laboratory of Material Physics and Chemistry under Extraordinary Conditions and Shaanxi Key Laboratory of Macromolecular Science and Technology School of ScienceNorthwestern Polytechnical UniversityXi’an 710072China Department of Pharmacy Eastern Hepatobiliary Surgery HospitalThe Second Military Medical UniversityShanghai 200438 China

Despite the fact that some progress has been made in the self-assembly of H-shaped polymers, the corresponding self-assemblies that respond to external stimulus and are further utilized to adjust the release of drugs are still deficient. The stimuli-responsive segments with amphiphilic H-shaped structure are generally expected to enhance the controllability of self-assembly process. The synthesis and self-assembly behavior of thermo-responsive amphiphilic H-shaped polymers with poly（ethylene glycol）（PEG）, polytetrahydrofuran （PTHF） and poly（N-isopropyl acrylamide）（PNIPAM） as building blocks are reported in this paper. The inner architecture structure and size of complex micelles formed by H-shaped self-assemblies were effectively adjusted when the solution temperature was increased above the lower critical solution temperature of PNIPAM segments. Furthermore, it was found that the architecture of self-assemblies underwent a transition from the complex micelles based on primary micelles with hybrid PEG/PNIPAM shells to large complex micelles based on primary micelles with hybrid PTHF/PNIPAM cores and PEG shells during the thermal-induced self-assembly process. The adjustable release rate ofdoxorubicin （DOX） from the DOX-loaded complex micelles and basic cell experiments further proved the feasibility of these self-assemblies as the thermal-responsive drug delivery system.

关键词： H-shaped polymer Thermo-responsive polymer Amphiphilic polymer Self-assembly Drug release

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OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

arXiv

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arXiv 2023年

作者： Eastman, Peter Galvelis, Raimondas Peláez, Raúl P. Abreu, Charlles R.A. Farr, Stephen E. Gallicchio, Emilio Gorenko, Anton Henry, Michael M. Hu, Frank Huang, Jing Krämer, Andreas Michel, Julien Mitchell, Joshua A. Pande, Vijay S. Rodrigues, João P.G.L.M. Rodriguez-Guerra, Jaime Simmonett, Andrew C. Singh, Sukrit Swails, Jason Turner, Philip Wang, Yuanqing Zhang, Ivy Chodera, John D. De Fabritiis, Gianni Markland, Thomas E. Department of Chemistry Stanford University StanfordCA94305 United States Acellera Labs C Dr Trueta 183 Barcelona08005 Spain C Dr. Aiguader 88 Barcelona08003 Spain Chemical Engineering Department School of Chemistry Federal University of Rio de Janeiro Rio de Janeiro68542 Brazil Redesign Science Inc. 180 Varick St. New YorkNY10014 United States EaStCHEM School of Chemistry University of Edinburgh EH9 3FJ United Kingdom Department of Chemistry and Biochemistry Brooklyn College The City University of New York NY United States Ph.D. Program in Chemistry Ph.D. Program in Biochemistry The Graduate Center of the City University of New York New YorkNY United States Stream HPC Koningin Wilhelminaplein 1 - 40601 Amsterdam1062 HG Netherlands Computational and Systems Biology Program Sloan Kettering Institute Memorial Sloan Kettering Cancer Center New YorkNY10065 United States Key Laboratory of Structural Biology of Zhejiang Province School of Life Sciences Westlake University 18 Shilongshan Road Zhejiang Hangzhou310024 China Department of Mathematics and Computer Science Freie Universität Berlin Arnimallee 12 Berlin14195 Germany The Open Force Field Initiative Open Molecular Software Foundation DavisCA95616 United States Andreessen Horowitz 2865 Sand Hill Rd Menlo ParkCA94025 United States Department of Structural Biology Stanford University StanfordCA94305 United States Charité Universitätsmedizin Berlin In silico Toxicology and Structural Bioinformatics Virchowweg 6 Berlin10117 Germany Laboratory of Computational Biology National Heart Lung and Blood Institute National Institutes of Health BethesdaMD20892 United States Entos Inc. 9310 Athena Circle La Jolla CA92037 United States College of Engineering Virginia Polytechnic Institute State University BlacksburgVA24061 United States Simons Center for Computational Physical Chemistry Center for Data Science New York University 24 Waverly Place New YorkNY10004 United States T

Machine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use of machine learning potentials. Arbitrary PyTorch models can be added to a simulation and used to compute forces and energy. A higher-level interface allows users to easily model their molecules of interest with general purpose, pretrained potential functions. A collection of optimized CUDA kernels and custom PyTorch operations greatly improves the speed of simulations. We demonstrate these features on simulations of cyclin-dependent kinase 8 (CDK8) and the green fluorescent protein (GFP) chromophore in water. Taken together, these features make it practical to use machine learning to improve the accuracy of simulations at only a modest increase in cost. Copyright © 2023, The Authors. All rights reserved.

关键词： Machine learning

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Author Correction: 3D-printed liquid metal polymer composites as NIR-responsive 4D printing soft robot

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Nature communications 2024年第1期15卷 943页

作者： Liwen Zhang Xumin Huang Tim Cole Hongda Lu Jiangyu Hang Weihua Li Shi-Yang Tang Cyrille Boyer Thomas P Davis Ruirui Qiao Australian Institute of Bioengineering & Nanotechnology The University of Queensland Brisbane QLD 4072 Australia. Department of Electronic Electrical and Systems Engineering University of Birmingham Birmingham UK. School of Mechanical Materials Mechatronic and Biomedical Engineering University of Wollongong Wollongong NSW 2522 Australia. School of Electronics and Computer Science University of Southampton Southampton SO17 1BJ UK. shiyang.tang@soton.ac.uk. Cluster for Advanced Macromolecular Design School of Chemical Engineering The University of New South Wales Sydney NSW 2052 Australia. Australian Institute of Bioengineering & Nanotechnology The University of Queensland Brisbane QLD 4072 Australia. t.davis@uq.edu.au. Australian Institute of Bioengineering & Nanotechnology The University of Queensland Brisbane QLD 4072 Australia. r.qiao@uq.edu.au.

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Cover Feature: Light-Responsive Oligothiophenes Incorporating Photochromic Torsional Switches (Chem. Eur. J. 65/2022)

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Chemistry – A European Journal 2022年第65期28卷

作者： Dr. Augustina Jozeliūnaitė Dr. Aiman Rahmanudin Dr. Saulius Gražulis Emilie Baudat Prof. Kevin Sivula Dr. Daniele Fazzi Prof. Edvinas Orentas Dr. Giuseppe Sforazzini Laboratory of Macromolecular and Organic Materials Institute of Material Science and Engineering Ecole Polytechnique Federale de Lausanne (EPFL) 1015 Lausanne Switzerland Department of Organic Chemistry Faculty of Chemistry and Geosciences Vilnius University Naugarduko 24 LT-0325 Vilnius Lithuania Laboratory for Molecular Engineering of Optoelectronic Nanomaterials Institute of Chemical Sciences and Engineering Ecole Polytechnique Federale de Lausanne (EPFL) 1015 Lausanne Switzerland Vilnius University Institute of Biotechnology Saulėtekio al. 7 LT-10257 Vilnius Lithuania Institute of Chemical Sciences and Engineering Ecole Polytechnique Federale de Lausanne (EPFL) 1015 Lausanne Switzerland Dipartimento di Chimica “Giacomo Ciamician” Università di Bologna Via F. Selmi 2 40126 Bologna Italy Present address: Department of Chemical and Geological Sciences University degli Studi di Cagliari SS 554 bivio per Sestu 09042 Monserrato Cagliari Italy

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Quantitatively designing porous copper current collectors for lithium metal anode

arXiv

引用

arXiv 2021年

作者： Lu, Bingyu Olivera, Edgar Scharf, Jonathan Chouchane, Mehdi Fang, Chengcheng Ceja, Miguel Pangilinan, Lisa Zheng, Shiqi Dawson, Andrew Cheng, Diyi Bao, Wurigumula Arcelus, Oier Franco, Alejandro A. Li, Xiaochun Tolbert, Sarah H. Meng, Ying Shirley Department of NanoEngineering University of California San Diego San diegoCA92093 United States Materials Science and Engineering University of California Los Angeles Los AngelesCA90095 United States Chemistry and Biochemistry University of California Los Angeles Los AngelesCA90095 United States Mechanical and Aerospace Engineering University of California Los Angeles Los AngelesCA90095 United States UMR CNRS 7314 Université de Picardie Jules Verne Hub de l'Energie 15 Rue Baudelocque Amiens80039 France FR CNRS 3459 Hub de l'Energie 15 Rue Baudelocque Amiens80039 France Materials Science and Engineering Program University of California San Diego San diegoCA92121 United States ALISTORE-European Research Institute FR CNRS 3104 Hub de l'Energie 15 Rue Baudelocque Amiens80039 France Institut Universitaire de France 103 Boulevard Saint Michel Paris75005 France Department of Chemical Engineering and Materials Science Michigan State University 220 Trowbridge Rd East LansingMI48824 United States

Lithium metal has been an attractive candidate as a next generation anode material. Despite its popularity, stability issues of lithium in the liquid electrolyte and the formation of lithium whiskers have kept it from practical use. Three-dimensional (3D) current collectors have been proposed as an effective method to mitigate whiskers growth. Although extensive research efforts have been done, the effects of three key parameters of the 3D current collectors, namely the surface area, the tortuosity factor, and the surface chemistry, on the performance of lithium metal batteries remain elusive. Herein, we quantitatively studied the role of these three parameters by synthesizing four types of porous copper networks with different sizes of well-structured micro-channels. X-ray microscale computed tomography (micro-CT) allowed us to assess the surface area, the pore size and the tortuosity factor of the porous copper materials. A metallic Zn coating was also applied to study the influence of surface chemistry on the performance of the 3D current collectors. The effects of these parameters on the performance were studied in detail through Scanning Electron Microscopy (SEM) and Titration Gas Chromatography (TGC). Stochastic simulations further allowed us to interpret the role of the tortuosity factor in lithiation. By understanding these effects, the optimal range of the key parameters is found for the porous copper anodes and their performance is predicted. Using these parameters to inform the design of porous copper anodes for Li deposition, Coulombic efficiencies (CE) of up to 99.56% are achieved, thus paving the way for the design of effective 3D current collector systems. Copyright © 2021, The Authors. All rights reserved.

关键词： Lithium

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Clinical Features and Outcomes of Primary Breast Diffuse Large B-Cell Lymphoma: A Matched-Pair Study

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Clinical Medicine Insights: Oncology 2023年 17卷

作者： Teng, Ling-Chiao Liao, Yu-Min Gau, Jyh-Pyng Hsiao, Tzu-Hung Chen, Tsung-Chih Chen, Mei-Hui Yeh, Su-Peng Teng, Chieh-Lin Jerry Division of Hematology/Medical Oncology Department of Medicine Taichung Veterans General Hospital Taichung Taiwan Department of Hematology and Oncology China Medical University Hospital Taichung Taiwan Division of Hematology and Oncology Department of Medicine Taipei Medical University Hospital Taipei City Taiwan Department of Medical Research Taichung Veterans General Hospital Taichung Taiwan Department of Chemical Engineering National Tsing Hua University Hsinchu Taiwan Department of Public Health Fu Jen Catholic University New Taipei City Taiwan Institute of Genomics and Bioinformatics National Chung Hsing University Taichung Taiwan Department of Nursing Taichung Veterans General Hospital Taichung Taiwan College of Nursing Hung Kuang University Taichung Taiwan School of Medicine China Medical University Taichung Taiwan Department of Post-Baccalaureate Medicine College of Medicine National Chung Hsing University Taichung Taiwan Department of Life Science Tunghai University Taichung Taiwan School of Medicine Chung Shan Medical University Taichung Taiwan Ph.D. Program in Translational Medicine National Chung Hsing University Taichung Taiwan Rong Hsing Research Center for Translational Medicine National Chung Hsing University Taichung Taiwan

Background: The influence of the breast as the primary site on the outcome of diffuse large B-cell lymphoma (DLBCL) and further changes in therapeutic strategies remain unclear. We aimed to compare the outcomes between primary breast and non-breast DLBCL and analyze the genetic profiles of some of the study cohorts using next-generation sequencing. Methods: This matched-pair study reviewed the medical records of 19 patients with stage I and II primary breast DLBCL diagnosed between January 2005 and December 2021 on the basis of the Wiseman and Liao criteria, and we used 1:4 propensity score matching to identify patients with non-breast DLBCL as the control group. The overall response rate, progression-free survival (PFS), and overall survival (OS) were the outcome measures. Results: Patients with primary breast and non-breast DLBCL had a 5-year PFS of 72.6% and 86.9%, respectively (P =.206). These 2 groups also had comparable 5-year OS (86.9% vs 87.8%;P =.772). The breast as the primary site was not associated with inferior PFS (hazard ratio [HR]: 2.14;95% CI: 0.66-6.96;P =.206) and OS (HR: 1.26;95% CI: 0.27-5.93;P =.772). Conclusion: Patients with primary breast DLBCL and those with non-breast DLBCL had comparable PFS and OS under rituximab, cyclophosphamide, doxorubicin, vincristine, and prednisone (R-CHOP) or R-CHOP-like regimens. Further investigations of the mutation profile, its clinical impact, potential central nervous system relapse, and prognosis of primary breast DLBCL are required. © The Author(s) 2023.

关键词： breast DLBCL NGS OS PFS

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Artificial Peptide-Protein Necrosomes Promote Cell Death

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Angewandte Chemie 2023年第49期135卷

作者： Ruo-Chen Guo Ning Wang Weishu Wang Zeyu Zhang Wendi Luo Yushi Wang Haiqin Du Prof. Yifei Xu Prof. Gongyu Li Prof. Zhilin Yu Key Laboratory of Functional Polymer Materials Ministry of Education State Key Laboratory of Medicinal Chemical Biology Institute of Polymer Chemistry College of Chemistry Nankai University Tianjin 300071 China State Key Laboratory of Medicinal Chemical Biology Research Center for Analytical Science and Tianjin Key Laboratory of Biosensing and Molecular Recognition Frontiers Science Center for New Organic Matter College of Chemistry Nankai University Tianjin 300071 China Laboratory of Theoretical and Computational Nanoscience CAS Key Laboratory for Biological Effects of Nanomaterials & Nanosafety CAS Center for Excellence in Nanoscience National Center for Nanoscience and Technology Beijing 100190 China State Key Laboratory of Molecular Engineering of Polymers and Department of Macromolecular Science Fudan University Shanghai 200438 China

The presence of disordered region or large interacting surface within proteins significantly challenges the development of targeted drugs, commonly known as the “undruggable” issue. Here, we report a heterogeneous peptide-protein assembling strategy to selectively phosphorylate proteins, thereby activating the necroptotic signaling pathway and promoting cell necroptosis. Inspired by the structures of natural necrosomes formed by receptor interacting protein kinases (RIPK) 1 and 3, the kinase-biomimetic peptides are rationally designed by incorporating natural or D -amino acids, or connecting D -amino acids in a retro-inverso (DRI) manner, leading to one RIPK3-biomimetic peptide PR3 and three RIPK1-biomimetic peptides. Individual peptides undergo self-assembly into nanofibrils, whereas mixing RIPK1-biomimetic peptides with PR3 accelerates and enhances assembly of PR3 . In particular, RIPK1-biomimetic peptide DRI-PR1 exhibits reliable binding affinity with protein RIPK3, resulting in specific cytotoxicity to colon cancer cells that overexpress RIPK3. Mechanistic studies reveal the increased phosphorylation of RIPK3 induced by RIPK1-biomimetic peptides, elucidating the activation of the necroptotic signaling pathway responsible for cell death without an obvious increase in secretion of inflammatory cytokines. Our findings highlight the potential of peptide-protein hybrid aggregation as a promising approach to address the “undruggable” issue and provide alternative strategies for overcoming cancer resistance in the future.

关键词： Cancer Therapy Necroptosis Peptides Self-Assembly Supramolecular Chemistry

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Publisher Correction: Three-dimensional atomic mapping of ligands on palladium nanoparticles by atom probe tomography

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Nature communications 2021年第1期12卷 5521页

作者： Kyuseon Jang Se-Ho Kim Hosun Jun Chanwon Jung Jiwon Yu Sangheon Lee Pyuck-Pa Choi Department of Materials Science and Engineering Korea Advanced Institute of Science and Technology (KAIST) Daejeon Republic of Korea. Department of Microstructure Physics and Alloy Design Max-Planck-Institut für Eisenforschung GmbH Düsseldorf Germany. Department of Chemical Engineering and Materials Science Ewha Womans University Seoul Republic of Korea. Department of Chemical Engineering and Materials Science Ewha Womans University Seoul Republic of Korea. sang@ewha.ac.kr. Graduate Program in System Health Science and Engineering Ewha Womans University Seoul Republic of Korea. sang@ewha.ac.kr. Department of Materials Science and Engineering Korea Advanced Institute of Science and Technology (KAIST) Daejeon Republic of Korea. p.choi@kaist.ac.kr.

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A Chemistry and Microstructure Perspective on Ion-Conducting Membranes for Redox Flow Batteries

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Angewandte Chemie 2021年第47期133卷

作者： Ping Xiong Dr. Leyuan Zhang Yuyue Chen Dr. Sangshan Peng Prof. Guihua Yu State Key Laboratory of Chemo/Biosensing and Chemometrics Advanced Catalytic Engineer Research Center of the Ministry of Education College of Chemistry and Chemical Engineering Hunan University Changsha 410082 P. R. China Materials Science and Engineering Program and Department of Mechanical Engineering The University of Texas at Austin Austin TX USA

Redox flow batteries (RFBs) are among the most promising grid-scale energy storage technologies. However, the development of RFBs with high round-trip efficiency, high rate capability, and long cycle life for practical applications is highly restricted by the lack of appropriate ion-conducting membranes. Promising RFB membranes should separate positive and negative species completely and conduct balancing ions smoothly. Specific systems must meet additional requirements, such as high chemical stability in corrosive electrolytes, good resistance to organic solvents in nonaqueous systems, and excellent mechanical strength and flexibility. These rigorous requirements put high demands on the membrane design, essentially the chemistry and microstructure associated with ion transport channels. In this Review, we summarize the design rationale of recently reported RFB membranes at the molecular level, with an emphasis on new chemistry, novel microstructures, and innovative fabrication strategies. Future challenges and potential research opportunities within this field are also discussed.

关键词： energy storage ion-conducting membranes ion transport channels membranes redox flow batteries

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Green Biomaterials: fundamental principles

引用

Green Biomaterials 2023年第1期1卷

作者： Navid Rabiee Mehmet R. Dokmeci Ali Zarrabi Pooyan Makvandi Mohammad Reza Saeb Hassan Karimi-Maleh Shima Jafarzadeh Ceren Karaman Yusuke Yamauchi Majid Ebrahimi Warkiani Sidi A. Bencherif Geeta Mehta Miharu Eguchi Ajeet Kaushik Mohammad-Ali Shahbazi Ana Cláudia Paiva-Santos Jacek Ryl Eder C. Lima Michael R. Hamblin Rajender S. Varma YunSuk Huh A. T. Ezhil Vilian Piyush Kumar Gupta Sandeep Kumar Lakhera Kavindra Kumar Kesari Yu-Ting Liu Mohammadreza Tahriri Ganji Seeta Rama Raju Mohsen Adeli Ali Mohammadi Jianglin Wang Mohd Zahid Ansari Tejraj Aminabhavi Houman Savoji Gautam Sethi Tomasz Bączek Agata Kot-Wasik Marcela Elisabeth Penoff Abdorreza Mohammadi Nafchi Justyna Kucinska-Lipka Masoumeh Zargar Mohsen Asadnia Amir Reza Aref Moein Safarkhani Milad Ashrafizadeh Reddicherla Umapathi Amir Ghasemi Milica Radisic a Centre for Molecular Medicine and Innovative Therapeutics Murdoch University Perth WA Australiab School of Engineering Macquarie University Sydney New South Wales Australia c Terasaki Institute for Biomedical Innovation (TIBI) Los Angeles CA90024 USA d Department of Biomedical Engineering Faculty of Engineering and Natural Sciences Istinye University Sariyer Istanbul Turkey e The Quzhou Affiliated Hospital of Wenzhou Medical University Quzhou People’s Hospital Zhejiang Quzhou Chinaf School of Engineering Institute for Bioengineering The University of Edinburgh Edinburgh United Kingdom g Department of Polymer Technology Faculty of Chemistry Gdańsk University of Technology Gdańsk Poland h School of Resources and Environment University of Electronic Science and Technology of China 611731 Xiyuan Ave Chengdu P. R. Chinai School of Engineering Lebanese American University Byblos Lebanon j School of Engineering Edith Cowan University Joondalup WA Australia k Department of Electricity and Energy Akdeniz University Antalya Turkey l Australian Institute for Bioengineering and Nanotechnology (AIBN) and School of Chemical Engineering The University of Queensland Brisbane QLD Australiam Department of Materials Process Engineering Graduate School of Engineering Nagoya University Nagoya Japan n School of Biomedical Engineering University of Technology Sydney Sydney NSW Australiao Faculty of Science Institute for Biomedical Materials and Devices (IBMD) University of Technology Sydney Sydney NSW Australia p Chemical Engineering Department Northeastern University Boston MA USAq Department of Bioengineering Northeastern University Boston MA USAr Harvard John A. Paulson School of Engineering and Applied Sciences Harvard University Cambridge MA USA s Department of Biomedical Engineering University of Michigan Ann Arbor MI USAt Department of Materials Science and Engineering University of Michigan Ann Arbor MI USAu Macromolecular Science and Engineering

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