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Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach 自由和堆积 DNA 系统内的氧化缺陷检测：量子力学/分子力学（QM/MM）方法
IF 1.2 4区 化学
Chimia Pub Date : 2024-04-24 DOI: 10.2533/chimia.2024.243
Sophia K. Johnson, Ursula Rothlisberger
{"title":"Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach","authors":"Sophia K. Johnson, Ursula Rothlisberger","doi":"10.2533/chimia.2024.243","DOIUrl":"https://doi.org/10.2533/chimia.2024.243","url":null,"abstract":"Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to explain the high detection rate in the face of numerous, small lesions. The viability of CT DNA defect detection is explored via hybrid QM/MM computational studies that leverage the accuracy of quantum mechanics (QM) for a region of interest and the descriptive power of molecularmechanics (MM) for the remainder of the system. We find that the presence of an oxidative lesion lowers theredox free energy of oxidation by approximately 1.0 eV regardless of DNA compaction (free DNA versus packed DNA in nucleosome core particles) and damage location indicating the high feasibility of a CT-based process for defect detection in DNA.","PeriodicalId":9957,"journal":{"name":"Chimia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140665459","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Tuning NaCo(II) Bimetallic Cooperativity to Perform Co–H Exchange / C–F Bond Activation Processes in Polyfluoroarenes 调谐 NaCo(II) 双金属合作性以执行多氟烯中的 Co-H 交换/C-F 键活化过程
IF 1.2 4区 化学
Chimia Pub Date : 2024-04-24 DOI: 10.2533/chimia.2024.238
Alessandra Logallo, Eva Hevia
{"title":"Tuning NaCo(II) Bimetallic Cooperativity to Perform Co–H Exchange / C–F Bond Activation Processes in Polyfluoroarenes","authors":"Alessandra Logallo, Eva Hevia","doi":"10.2533/chimia.2024.238","DOIUrl":"https://doi.org/10.2533/chimia.2024.238","url":null,"abstract":"Recent advances in cooperative chemistry have shown the potential of heterobimetallic complexes combining an alkali-metal with an earth abundant divalent transition metal for the functionalisation of synthetically relevant aromatic molecules via deprotonative metalation. Pairing sodium with cobalt (II), here we provide an overview of the reactivity of bimetallic [NaCo(HMDS)3] [HMDS = N(SiMe3)2] towards C-H and C-F functionalisation of a wide range of perfluorinated molecules. These studies also uncover the enormous potential of this heterobimetallic base to perform Co-H exchanges with excellent selectivity and exceptional stoichiometric control as well as shedding light on the key role played by the alkali-metal.","PeriodicalId":9957,"journal":{"name":"Chimia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140665694","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Editorial. 社论
IF 1.2 4区 化学
Chimia Pub Date : 2024-04-24
Eva Hevia, Hans Peter Lüthi
{"title":"Editorial.","authors":"Eva Hevia, Hans Peter Lüthi","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":9957,"journal":{"name":"Chimia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140856225","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Silylium-Catalyzed Activation of Donor- Acceptor Strained Rings and Annulation with Indoles 硅烷基催化活化供体-受体应变环并与吲哚嵌合
IF 1.2 4区 化学
Chimia Pub Date : 2024-04-24 DOI: 10.2533/chimia.2024.234
E. L. Robert, J. Waser
{"title":"Silylium-Catalyzed Activation of Donor- Acceptor Strained Rings and Annulation with Indoles","authors":"E. L. Robert, J. Waser","doi":"10.2533/chimia.2024.234","DOIUrl":"https://doi.org/10.2533/chimia.2024.234","url":null,"abstract":"Leveraging the unique reactivity profile of donor-acceptor aminocyclopropanes and cyclobutanes allows the preparation of complex nitrogen-substituted molecules. While most reports focus on donor-acceptor strained rings with two geminal carbonyl groups as acceptors, mono carbonyl acceptor systems, despite their synthetic relevance, have been considerably less studied. Herein we describe catalytic annulation reactions ofaminocyclopropane and aminocyclobutane monoesters employing silylium catalysis to activate these less reactive donor-acceptor systems.","PeriodicalId":9957,"journal":{"name":"Chimia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140662026","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Solving Intractable Chemical Problems by Tensor Decomposition. 用张量分解法解决棘手的化学问题
IF 1.2 4区 化学
Chimia Pub Date : 2024-04-24 DOI: 10.2533/chimia.2024.215
Nina Glaser, Markus Reiher
{"title":"Solving Intractable Chemical Problems by Tensor Decomposition.","authors":"Nina Glaser, Markus Reiher","doi":"10.2533/chimia.2024.215","DOIUrl":"https://doi.org/10.2533/chimia.2024.215","url":null,"abstract":"<p><p>Many complex chemical problems encoded in terms of physics-based models become computationally intractable for traditional numerical approaches due to their unfavorable scaling with increasing molecular size. Tensor decomposition techniques can overcome such challenges by decomposing unattainably large numerical representations of chemical problems into smaller, tractable ones. In the first two decades of this century, algorithms based on such tensor factorizations have become state-of-the-art methods in various branches of computational chemistry, ranging from molecular quantum dynamics to electronic structure theory and machine learning. Here, we consider the role that tensor decomposition schemes have played in expanding the scope of computational chemistry. We relate some of the most prominent methods to their common underlying tensor network formalisms, providing a unified perspective on leading tensor-based approaches in chemistry and materials science.</p>","PeriodicalId":9957,"journal":{"name":"Chimia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140847150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Up-scaling a Sol-Gel Process for the Production of a Multi-Component Xerogel Powder. 升级溶胶-凝胶工艺以生产多组分 Xerogel 粉末。
IF 1.2 4区 化学
Chimia Pub Date : 2024-03-27 DOI: 10.2533/chimia.2024.142
Barbara Pföss, Jonathan Caldi, Sutida Jansod, Christophe Allemann, Pierre Brodard, Roger Marti
{"title":"Up-scaling a Sol-Gel Process for the Production of a Multi-Component Xerogel Powder.","authors":"Barbara Pföss, Jonathan Caldi, Sutida Jansod, Christophe Allemann, Pierre Brodard, Roger Marti","doi":"10.2533/chimia.2024.142","DOIUrl":"https://doi.org/10.2533/chimia.2024.142","url":null,"abstract":"<p><p>A sol-gel process for the synthesis of a multi-component oxide material from the system SiO2-ZrO2-Al2O3underwent optimization and up-scaling. Initially, on a laboratory scale, components including precursors, catalysts, and additives were methodically evaluated to ensure a safe and efficient transition to larger volumes. Subsequently, the equipment for the whole setup of the sol-gel process was strategically selected. Leveraging insights from these optimizations, the process was successfully scaled-up to pilot-scale operation, conducting hydrolysis, condensation reactions, gelation, aging, and drying within a single, integrated conical dryer system for an 80 L batch. A visual test and FTIR spectroscopy were applied for process control and monitoring.</p>","PeriodicalId":9957,"journal":{"name":"Chimia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140317893","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Reducing Endotoxin Contamination in Biopharmaceuticals for Happier Biotechnologist? 减少生物制药中的内毒素污染，让生物技术人员更快乐？
IF 1.2 4区 化学
Chimia Pub Date : 2024-03-27 DOI: 10.2533/chimia.2024.164
Anika Hoffmann, Kevin Pacios, Franka Kalman
{"title":"Reducing Endotoxin Contamination in Biopharmaceuticals for Happier Biotechnologist?","authors":"Anika Hoffmann, Kevin Pacios, Franka Kalman","doi":"10.2533/chimia.2024.164","DOIUrl":"https://doi.org/10.2533/chimia.2024.164","url":null,"abstract":"(DMB), and separated by HPLC from matrix compounds. The endotoxin concentration was analysed in","PeriodicalId":9957,"journal":{"name":"Chimia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140374610","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
40 Years of Surface Science and Nanotechnology (40Nano) 表面科学和纳米技术 40 年（40 纳米）
IF 1.2 4区 化学
Chimia Pub Date : 2024-03-27 DOI: 10.2533/chimia.2024.169
Karl-Heinz Ernst
{"title":"40 Years of Surface Science and Nanotechnology (40Nano)","authors":"Karl-Heinz Ernst","doi":"10.2533/chimia.2024.169","DOIUrl":"https://doi.org/10.2533/chimia.2024.169","url":null,"abstract":"","PeriodicalId":9957,"journal":{"name":"Chimia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140376010","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Enhanced Mechanistic Understanding Through the Detection of Radical Intermediates in Organic Reactions. 通过检测有机反应中的自由基中间体增强对机理的理解。
IF 1.2 4区 化学
Chimia Pub Date : 2024-03-27 DOI: 10.2533/chimia.2024.123
Ivan Ocaña, Peter J H Williams, James Donald, Neil Griffin, George Hodges, Andrew R Rickard, Victor Chechik
{"title":"Enhanced Mechanistic Understanding Through the Detection of Radical Intermediates in Organic Reactions.","authors":"Ivan Ocaña, Peter J H Williams, James Donald, Neil Griffin, George Hodges, Andrew R Rickard, Victor Chechik","doi":"10.2533/chimia.2024.123","DOIUrl":"https://doi.org/10.2533/chimia.2024.123","url":null,"abstract":"<p><p>Two applications of a radical trap based on a homolytic substitution reaction (SH2') are presented for the trapping of short-lived radical intermediates in organic reactions. The first example is a photochemical cyanomethylation catalyzed by a Ru complex. Two intermediate radicals in the radical chain propagation have been trapped and detected using mass spectrometry (MS), along with the starting materials, products and catalyst degradation fragments. Although qualitative, these results helped to elucidate the reaction mechanism. In the second example, the trapping method was applied to study the radical initiation catalyzed by a triethylboronoxygen mixture. In this case, the concentration of trapped radicals was sufficiently high to enable their detection by nuclear magnetic resonance (NMR). Quantitative measurements made it possible to characterize the radical flux in the system under different reaction conditions (including variations of solvent, temperature and concentration) where modelling was complicated by chain reactions and heterogeneous mass transfer.</p>","PeriodicalId":9957,"journal":{"name":"Chimia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140317887","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Industrial Distillation Aspects of Diketene. Diketene 的工业蒸馏方面。
IF 1.2 4区 化学
Chimia Pub Date : 2024-03-27 DOI: 10.2533/chimia.2024.148
Mehmet Ogün Biçer, Erik Von Harbou, Andreas Klein, Hilke-Marie Lorenz, Christoph Taeschler
{"title":"Industrial Distillation Aspects of Diketene.","authors":"Mehmet Ogün Biçer, Erik Von Harbou, Andreas Klein, Hilke-Marie Lorenz, Christoph Taeschler","doi":"10.2533/chimia.2024.148","DOIUrl":"https://doi.org/10.2533/chimia.2024.148","url":null,"abstract":"<p><p>Large-scale distillation is a challenge in many respects. Particularly difficult is the purification by distillation of a compound with limited thermal stability. This article describes various aspects of these difficulties with some possible solutions. Special emphasis is placed on the collaboration of different disciplines to find pragmatic solutions to these challenges. The purification of diketene in quantities of several 1000 ta-1 is an excellent example to illustrate the different requirements. Although the distillation of diketene has been carried out by several companies for many years, there are still some aspects that deserve special attention.</p>","PeriodicalId":9957,"journal":{"name":"Chimia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140317889","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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