Pub Date : 2024-04-15DOI: 10.1080/08927022.2024.2338376
Jie Zhu, Dejian Shen, Baosheng Jin, Shengxing Wu
Microbial self-healing concrete (MSHC) is an eco-friendly material that supports low-carbon development. However, the formation mechanism of calcium carbonate (CaCO3) in MSHC remains unclear. This ...
{"title":"Calcium carbonate formation mechanism in MSHC revealed by molecular simulation","authors":"Jie Zhu, Dejian Shen, Baosheng Jin, Shengxing Wu","doi":"10.1080/08927022.2024.2338376","DOIUrl":"https://doi.org/10.1080/08927022.2024.2338376","url":null,"abstract":"Microbial self-healing concrete (MSHC) is an eco-friendly material that supports low-carbon development. However, the formation mechanism of calcium carbonate (CaCO3) in MSHC remains unclear. This ...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"159 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140582240","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}
Pi (π) interactions originating from the N-H bond of amine and ethylene moiety have been explored on the mechanism of aromatic nucleophilic substitution (ArSN) of the nitro group of 4-methylene-5,7...
研究人员对 4-亚甲基-5,7-亚乙基硝基的芳香亲核取代 (ArSN) 机理进行了探讨。
{"title":"Regioselective amination of 4-methylene-5,7-dinitroquinazoline: a mechanistic consideration on non-conventional N-H—π interactions between amine and ethylene moiety","authors":"Amritpal Singh, Chayawan Chayawan, Yadwinder Singh Deol, Santosh Kumar, Rajesh Kumar, Lalit Singh Mittal","doi":"10.1080/08927022.2024.2327473","DOIUrl":"https://doi.org/10.1080/08927022.2024.2327473","url":null,"abstract":"Pi (π) interactions originating from the N-H bond of amine and ethylene moiety have been explored on the mechanism of aromatic nucleophilic substitution (ArSN) of the nitro group of 4-methylene-5,7...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"48 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140582633","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}
Despite huge effort over the years, the design of functionalised nanocarriers (NCs) for targeted drug delivery to endothelial cells is still to be completely unveiled. Dissipative particle dynamics...
{"title":"Machine learning of performance space mapping for the DPD simulation of drug delivery to endothelial cells","authors":"Saeed Akbari Shandiz, Soumya Ray, Fei Zhou, Xiao Chen, Joao Maia","doi":"10.1080/08927022.2024.2333903","DOIUrl":"https://doi.org/10.1080/08927022.2024.2333903","url":null,"abstract":"Despite huge effort over the years, the design of functionalised nanocarriers (NCs) for targeted drug delivery to endothelial cells is still to be completely unveiled. Dissipative particle dynamics...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"116 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140582637","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}
Pub Date : 2024-04-04DOI: 10.1080/08927022.2024.2331237
Yinyin Zhan, Shuping Zhang
A mitosis-associated protein kinase, serine/threonine protein kinase polo-like kinase 4 (PLK4) is thought to be a promising target for the therapy of tripartite motif-containing 37 (TRIM37)-amplifi...
{"title":"Design of novel PLK4 inhibitors as TRIM37-amplified breast cancer drugs using 3D-QSAR, molecular docking, and molecular dynamics simulation methods","authors":"Yinyin Zhan, Shuping Zhang","doi":"10.1080/08927022.2024.2331237","DOIUrl":"https://doi.org/10.1080/08927022.2024.2331237","url":null,"abstract":"A mitosis-associated protein kinase, serine/threonine protein kinase polo-like kinase 4 (PLK4) is thought to be a promising target for the therapy of tripartite motif-containing 37 (TRIM37)-amplifi...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"4 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140582437","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}
Recent advancement in nanoengineered technologies that use surface acoustic waves of variable frequency and amplitude have sparked significant interest among researchers in the field of bio nano el...
使用频率和振幅可变的表面声波的纳米工程技术的最新进展，引发了生物纳米电子学领域研究人员的极大兴趣。
{"title":"Nano droplet behaviour on vibrating surfaces: atomistic simulations for bio-NEMS/MEMS applications","authors":"Mukesh Kumar, Santosh Kumar Tamang, Ayush Owhal, Tribeni Roy, M. Dabi","doi":"10.1080/08927022.2024.2335281","DOIUrl":"https://doi.org/10.1080/08927022.2024.2335281","url":null,"abstract":"Recent advancement in nanoengineered technologies that use surface acoustic waves of variable frequency and amplitude have sparked significant interest among researchers in the field of bio nano el...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"97 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140582191","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}
Pub Date : 2024-04-02DOI: 10.1080/08927022.2024.2324955
XueLing Liu, Jia Hao, JianSheng Wang
With the rapid development of nanotechnology, using the applied electric field to regulate interfacial heat transfer has become increasingly important. In the present work, the relationship between...
{"title":"Effect of the electric field orientation on the thermal resistance of the solid–liquid interface","authors":"XueLing Liu, Jia Hao, JianSheng Wang","doi":"10.1080/08927022.2024.2324955","DOIUrl":"https://doi.org/10.1080/08927022.2024.2324955","url":null,"abstract":"With the rapid development of nanotechnology, using the applied electric field to regulate interfacial heat transfer has become increasingly important. In the present work, the relationship between...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"285 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140582157","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}
Pub Date : 2024-04-02DOI: 10.1080/08927022.2024.2332461
Weixia Hu, Jixin Yang
The use of hole transporting material (HTM) remains indispensable for efficient charge extraction in perovskite solar cells. In this work, a series of small-molecule HTMs are designed by introducin...
{"title":"Fluorination effects on bithiophene bridged hole transporting materials for perovskite solar cells","authors":"Weixia Hu, Jixin Yang","doi":"10.1080/08927022.2024.2332461","DOIUrl":"https://doi.org/10.1080/08927022.2024.2332461","url":null,"abstract":"The use of hole transporting material (HTM) remains indispensable for efficient charge extraction in perovskite solar cells. In this work, a series of small-molecule HTMs are designed by introducin...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"45 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140582241","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}
Pub Date : 2024-03-27DOI: 10.1080/08927022.2024.2332453
Subhadip Saha, Harshita Tiwari, Monidipa Ghosh
Staphylococcus aureus is a highly virulent nosocomial pathogen producing a wide array of virulence factors to orchestrate a deadly disease. Delafloxacin is a fluoroquinolone antibiotic targeting gy...
{"title":"Molecular dynamics simulation guided analysis of the interaction between delafloxacin and Staphylococcus aureus gyrase mutants","authors":"Subhadip Saha, Harshita Tiwari, Monidipa Ghosh","doi":"10.1080/08927022.2024.2332453","DOIUrl":"https://doi.org/10.1080/08927022.2024.2332453","url":null,"abstract":"Staphylococcus aureus is a highly virulent nosocomial pathogen producing a wide array of virulence factors to orchestrate a deadly disease. Delafloxacin is a fluoroquinolone antibiotic targeting gy...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"141 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140315672","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}
Pub Date : 2024-03-25DOI: 10.1080/08927022.2024.2332447
Yu Ruan, Xuanhua Zhang, Chaoen Yin, Xiaorui Zhang
The aging of asphalt-binder during long-term use is an important reason for the decline in road performance of asphalt mixtures. In this study, waste vegetable oil (fried for 1-2h) was investigated...
{"title":"Properties of waste vegetable oil recycled asphalt-binder: a molecular simulation study","authors":"Yu Ruan, Xuanhua Zhang, Chaoen Yin, Xiaorui Zhang","doi":"10.1080/08927022.2024.2332447","DOIUrl":"https://doi.org/10.1080/08927022.2024.2332447","url":null,"abstract":"The aging of asphalt-binder during long-term use is an important reason for the decline in road performance of asphalt mixtures. In this study, waste vegetable oil (fried for 1-2h) was investigated...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"16 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140315663","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}
Identifying a means of effectively separating and adsorbing the harmful constituents from flue gas emissions is always crucial for the protection of human health and the environment. All-atom molec...
{"title":"A molecular level-based parametric study on the capture of hydrogen sulfide and carbon oxides from flue gas mixtures using Au nanopores","authors":"Jenn-Kun Kuo, Pei-Hsing Huang, Chien-Hui Lee, Chao-Cheng Cheng","doi":"10.1080/08927022.2024.2326183","DOIUrl":"https://doi.org/10.1080/08927022.2024.2326183","url":null,"abstract":"Identifying a means of effectively separating and adsorbing the harmful constituents from flue gas emissions is always crucial for the protection of human health and the environment. All-atom molec...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"117 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140315483","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}
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