Molecular Systems Design & Engineering最新文献_第6页

Unexpected reversal of reactivity in organic functionalities when immobilized together in a metal–organic framework (MOF)† 当有机官能团一起固定在金属有机框架（MOF）中时，其反应性发生意想不到的逆转

IF 3.6 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-03-19 DOI: 10.1039/D3ME00185G

Pricilla Matseketsa, Donovan Mafukidze, Lahiru Pothupitiya, Udo P. Otuonye, Yasemin Çimen Mutlu, Boris B. Averkiev and Tendai Gadzikwa

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Optimization of chondroitin production in E. coli using genome scale models† 受邀为分子仿生工程特别论文集投稿：利用基因组规模模型优化大肠杆菌中软骨素的生产

IF 3.6 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-03-14 DOI: 10.1039/D3ME00199G

Márcia R. Couto, Joana L. Rodrigues, Adelaide Braga, Oscar Dias and Lígia R. Rodrigues

{"title":"Optimization of chondroitin production in E. coli using genome scale models†","authors":"Márcia R. Couto, Joana L. Rodrigues, Adelaide Braga, Oscar Dias and Lígia R. Rodrigues","doi":"10.1039/D3ME00199G","DOIUrl":"10.1039/D3ME00199G","url":null,"abstract":"Chondroitin is a natural occurring glycosaminoglycan with applications as a nutraceutical and pharmaceutical ingredient and can be extracted from animal tissues. Microbial chondroitin-like polysaccharides emerged as a safer and more sustainable alternative source. However, chondroitin titers using either natural or recombinant microorganisms are still far from meeting the increasing demand. The use of genome-scale models and computational predictions can assist the design of microbial cell factories with possible improved titers of these value-added compounds. Genome-scale models have been herein used for the first time to predict genetic modifications in Escherichia coli engineered strains that would potentially lead to improved chondroitin production. Additionally, using synthetic biology approaches, a pathway for producing chondroitin has been designed and engineered in E. coli. Afterwards, the most promising mutants identified based on bioinformatics predictions were constructed and evaluated for chondroitin production in flask fermentation. This resulted in the production of 118 mg L−1 of extracellular chondroitin by overexpressing both superoxide dismutase (sodA) and a lytic murein transglycosylase (mltB). Then, batch and fed-batch fermentations at the bioreactor scale were also evaluated, in which the mutant overexpressing mltB led to an extracellular chondroitin production of 427 mg L−1 and 535 mg L−1, respectively. The computational approach herein described identified several potential novel targets for improved chondroitin biosynthesis, which may ultimately lead to a more efficient production of this glycosaminoglycan.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 6","pages":" 597-611"},"PeriodicalIF":3.6,"publicationDate":"2024-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/me/d3me00199g?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140124621","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Formation mechanism of anisotropic gelatin hydrogel by self-assembly on oriented templates† 各向异性明胶水凝胶在定向模板上自组装的形成机理

IF 3.6 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-03-14 DOI: 10.1039/D4ME00023D

Kohei Kawaguchi, Tamaki Maeda, Syuuhei Komatsu, Yoshihiro Nomura and Kazuki Murai

{"title":"Formation mechanism of anisotropic gelatin hydrogel by self-assembly on oriented templates†","authors":"Kohei Kawaguchi, Tamaki Maeda, Syuuhei Komatsu, Yoshihiro Nomura and Kazuki Murai","doi":"10.1039/D4ME00023D","DOIUrl":"10.1039/D4ME00023D","url":null,"abstract":"The development of structurally controlled techniques inspired by the structural formation of living systems is of great importance for the fabrication of next-generation functional soft materials using environmentally friendly processes. This study aimed to investigate the formation mechanism of anisotropic structures of the gelatin network in a hydrogel through self-assembly on oriented templates. The effects of the oriented template having a uniaxially oriented surface on the anisotropic structure of the gelatin network were influenced by the structure at different scales: molecular (the secondary structure as the microstructure on the gelatin molecule) and molecular-assembled (the morphology of the gelatin network) scales. The mechanical properties and swelling behavior of the prepared gelatin hydrogels were characterized based on the anisotropic gelatin networks. The formation of an anisotropic gelatin network by self-assembly on the oriented template was presumably achieved by a two-step process due to the following two types of structural control factors: (1) the strength of the interaction between the template and gelatin molecules, and (2) the phase separation between the gelatin and water molecules induced during the hydrogelation process. The first process involves the formation of a thin molecular layer by the interaction between the template and gelatin molecules. The second process involves phase separation between the gelatin and water molecules during the cooling process of hydrogelation. These structurally controlled techniques for the formation of polymer networks inspired by biomineralization have two application prospects, which are the construction of biological tissue-like soft materials with complex hierarchical and anisotropic network structures through self-assembly processes, and expression of biological tissue-like functions.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 6","pages":" 561-570"},"PeriodicalIF":3.6,"publicationDate":"2024-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140124733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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A physics-inspired approach to the understanding of molecular representations and models 从物理学角度理解分子表征和模型

IF 3.6 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-03-01 DOI: 10.1039/D3ME00189J

Luke Dicks, David E. Graff, Kirk E. Jordan, Connor W. Coley and Edward O. Pyzer-Knapp

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Cancer-targeting gold-decorated melanin nanoparticles for in vivo near-infrared photothermal therapy† 邀请向MSDEC提交用于体内近红外光热疗法的癌症靶向金饰黑色素纳米粒子

IF 3.6 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-02-29 DOI: 10.1039/D3ME00173C

Ghasidit Pornnoppadol, Soojeong Cho, Jeong Heon Yu, Shin-Hyun Kim and Yoon Sung Nam

{"title":"Cancer-targeting gold-decorated melanin nanoparticles for in vivo near-infrared photothermal therapy†","authors":"Ghasidit Pornnoppadol, Soojeong Cho, Jeong Heon Yu, Shin-Hyun Kim and Yoon Sung Nam","doi":"10.1039/D3ME00173C","DOIUrl":"10.1039/D3ME00173C","url":null,"abstract":"Photothermal cancer therapy has gained increasing attention as a minimally invasive treatment via the localized heating of photothermal agents to eradicate cancer cells. However, its clinical translation has been limited by insufficient photothermal conversion in the near-infrared (NIR) range and low tumor-targeting efficiency. Here, synthetic melanin-like nanoparticles (∼190 nm in diameter) decorated with a cluster of smaller gold nanoparticles (∼20 nm in diameter) are developed as efficient NIR photothermal agents for in vivo cancer treatment. The melanin-gold hybrid nanoparticles are prepared by the oxidative polymerization of dopamine into colloidal melanin-like nanoparticles, followed by the spontaneous reduction of gold ion precursors into plasmonic nanoparticles on the surface of melanin nanoparticles. The gold nanoparticles significantly increase the NIR light absorption and photothermal conversion of the melanin nanoparticles, making their overall photothermal performance superior to conventional gold nanorods. Chemical conjugation of epidermal growth factor to the hybrid nanoparticles facilitates their cellular internalization into lung adenocarcinoma cells and enables in vivo tumor-targeting in a xenograft mouse model. The nanoparticles also exhibit excellent dispersion stability in serum and maintain high photothermal efficiency even after extensive laser irradiation. Our results suggest that the electronic hybridization of melanin and gold nanostructures provides a new opportunity to fine-tune their optical and chemical properties for tumor-targeted photothermal therapy.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 5","pages":" 507-517"},"PeriodicalIF":3.6,"publicationDate":"2024-02-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/me/d3me00173c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140009925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Augmentation of inductive effects through short range intramolecular hydrogen bonds for the improvement of cooperativity of trimeric rosettes† 通过短程分子内氢键增强感应效应，以提高三聚体莲座丛的合作性

IF 3.6 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-02-26 DOI: 10.1039/D4ME00008K

Andre Nicolai Petelski, Tamara Bundrea and Nélida María Peruchena

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Corrosion inhibitor screening for AA6014 aluminum alloy under different ambient conditions using a novel multielectrode methodology 利用新型多电极方法筛选不同环境条件下 AA6014 铝合金的缓蚀剂

IF 3.6 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-02-26 DOI: 10.1039/D4ME00013G

Chathumini Samarawickrama, Sebastian Pöhlker, Paul White, Ivan Cole and Patrick Keil

{"title":"Corrosion inhibitor screening for AA6014 aluminum alloy under different ambient conditions using a novel multielectrode methodology","authors":"Chathumini Samarawickrama, Sebastian Pöhlker, Paul White, Ivan Cole and Patrick Keil","doi":"10.1039/D4ME00013G","DOIUrl":"10.1039/D4ME00013G","url":null,"abstract":"Atmospheric corrosion, an electrochemical phenomenon, initiates the degradation of materials, primarily metals, through their interaction with environmental droplets or aerosols. This degradation extends to various aspects such as material performance, longevity, and safety, emphasizing the critical need to comprehend and inhibit corrosion, particularly in industrial and environmental settings. Structural aluminum alloys, prominently used in aerospace, automotive, and marine industries, undergo extensive scrutiny due to their susceptibility to atmospheric corrosion. Nonetheless, the absence of suitable electrochemical techniques capable of accommodating droplet volumes underscores the urgent need for advancements in corrosion research. This paper introduces an innovative and efficient multielectrode cell setup aimed at rapid screening of droplet and thin film electrolyte volumes, presenting a new high-throughput screening method. Utilizing AA6014 as a substrate, this paper demonstrates a proof of concept for this methodology. It explores the influence of a crucial parameter, pH, while considering the effects of evaporation and secondary spreading. Various organic corrosion inhibitors, including some well-known inhibitors, were examined to evaluate the impact of chemically related structures on inhibition efficiency. This investigation predominately focuses on comparing and discussing differences and similarities in inhibition performance between bulk and droplet volumes. Ultimately, this comprehensive investigation aims to enhance the understanding and management of corrosion inhibition in droplet and thin film environments.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 5","pages":" 518-531"},"PeriodicalIF":3.6,"publicationDate":"2024-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139969042","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Investigation of novel indoline azo disperse dyes: synthesis, DFT simulation, and dyeing performance on PET and PA fabrics† 新型吲哚啉偶氮分散染料的研究：合成、DFT 模拟以及在 PET 和 PA 织物上的染色性能

IF 3.6 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-02-20 DOI: 10.1039/D3ME00187C

Xiyu Song, Mingda Li, Chuang Dai, Jingyi Li, Yu Wang, Aiqin Hou and Hongfei Qian

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Reactive degradable linear poly(aminoamide)s: synthesis, post-polymerization modifications and layer-by-layer coating† 反应性可降解线性聚（氨基酰胺）：合成、聚合后改性和逐层涂层

IF 3.6 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-02-20 DOI: 10.1039/D4ME00003J

Sulbha Kumari and Subrata Chattopadhyay

{"title":"Reactive degradable linear poly(aminoamide)s: synthesis, post-polymerization modifications and layer-by-layer coating†","authors":"Sulbha Kumari and Subrata Chattopadhyay","doi":"10.1039/D4ME00003J","DOIUrl":"10.1039/D4ME00003J","url":null,"abstract":"The design of reactive biodegradable polymers and materials is an extremely important topic of research. This work presents the synthesis of a highly reactive and degradable poly(aminoamide) containing indole functional group in each repeating unit. The presence of indole functional groups allows for easy post-modification of such poly(aminoamide), enabling the synthesis of a library of functional poly(aminoamide)s via triazolinedione (TAD)–indole click reactions. Furthermore, the use of bifunctional TAD molecules facilitates the crosslinking of such poly(aminoamide), where the degree of crosslinking directly influencing the surface area of the resulting materials. The thermoreversible characteristics of such crosslinked material was also investigated. Additionally, such indole decorated poly(aminoamide) was used as an excellent platform for layer-by-layer coatings and surface functionalization. Degradation studies reveals that both the linear and crosslinked poly(aminoamide)s can be degraded in alkaline solution, where the crosslinked materials degrade faster compared to the linear analogues.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 5","pages":" 490-499"},"PeriodicalIF":3.6,"publicationDate":"2024-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139927490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Adsorption variations on the Ni(111) surface: electron density diversity from oxygen-containing functional groups† 镍（111）表面的吸附变化：含氧官能团的电子密度多样性

IF 3.6 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-02-20 DOI: 10.1039/D3ME00168G

Changwei Liu, Congtao Wen, Zekai Zhang, Yuxin Chen, Huachao Yang, Jia-hui Li, Cheng Lian and Honglai Liu

{"title":"Adsorption variations on the Ni(111) surface: electron density diversity from oxygen-containing functional groups†","authors":"Changwei Liu, Congtao Wen, Zekai Zhang, Yuxin Chen, Huachao Yang, Jia-hui Li, Cheng Lian and Honglai Liu","doi":"10.1039/D3ME00168G","DOIUrl":"10.1039/D3ME00168G","url":null,"abstract":"In the catalytic hydrodeoxygenation (HDO) upgrading process of biomass pyrolysis, adsorption behavior plays a crucial role in subsequent reaction processes. A comprehensive understanding of the interfacial behavior is essential for advancing novel biomaterials and commercial bio-oil. We initially establish their precise orientation on the Ni(111) surface and identify the preferential binding site by calculating the binding energy of eight model components (n-butanol, acetic acid, methyl acetate, n-hexanal, toluene, catechol, guaiacol, and 3-methyl-1,2-cyclopentanone). Differences in the electrostatic potential of functional groups and their interactions with the surface lead to surface electrostatic potential distributions, with compounds containing aldehyde functionality demonstrating increased reactivity. To account for competitive adsorption behavior among multiple molecules, ReaxFF-MD simulations were conducted to investigate the adsorption of guaiacol molecules. The inclusion of acetic acid enhances the polarization effect and non-uniformity, indicating competitive adsorption between guaiacol and acetic acid molecules. The chair conformation of acetic acid was demonstrated to be more reasonable from a kinetic perspective, leading to a stronger surface charge induction effect compared to guaiacol. Additionally, this non-uniform distribution is closely correlated with the characteristic bond activations of adsorbed active molecules, serving as a driving force to enhance further hydrogenation and deoxygenation activities of the molecules.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 5","pages":" 477-489"},"PeriodicalIF":3.6,"publicationDate":"2024-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139927416","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0