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Calcium carbonate formation mechanism in MSHC revealed by molecular simulation 分子模拟揭示 MSHC 中碳酸钙的形成机制
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-04-15 DOI: 10.1080/08927022.2024.2338376
Jie Zhu, Dejian Shen, Baosheng Jin, Shengxing Wu
{"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}
引用次数: 0
Regioselective amination of 4-methylene-5,7-dinitroquinazoline: a mechanistic consideration on non-conventional N-H—π interactions between amine and ethylene moiety 4-亚甲基-5,7-二硝基喹唑啉的区域选择性胺化：胺与乙烯分子之间非常规 N-H-π 相互作用的机理研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-04-09 DOI: 10.1080/08927022.2024.2327473
Amritpal Singh, Chayawan Chayawan, Yadwinder Singh Deol, Santosh Kumar, Rajesh Kumar, Lalit Singh Mittal
{"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}
引用次数: 0
Machine learning of performance space mapping for the DPD simulation of drug delivery to endothelial cells 用于内皮细胞给药 DPD 模拟的性能空间映射机器学习
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-04-05 DOI: 10.1080/08927022.2024.2333903
Saeed Akbari Shandiz, Soumya Ray, Fei Zhou, Xiao Chen, Joao Maia
{"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}
引用次数: 0
Design of novel PLK4 inhibitors as TRIM37-amplified breast cancer drugs using 3D-QSAR, molecular docking, and molecular dynamics simulation methods 利用三维-QSAR、分子对接和分子动力学模拟方法设计作为 TRIM37 扩增乳腺癌药物的新型 PLK4 抑制剂
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-04-04 DOI: 10.1080/08927022.2024.2331237
Yinyin Zhan, Shuping Zhang
{"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}
引用次数: 0
Nano droplet behaviour on vibrating surfaces: atomistic simulations for bio-NEMS/MEMS applications 振动表面上的纳米液滴行为：用于生物-NEMS/MEMS 应用的原子模拟
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-04-02 DOI: 10.1080/08927022.2024.2335281
Mukesh Kumar, Santosh Kumar Tamang, Ayush Owhal, Tribeni Roy, M. Dabi
{"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}
引用次数: 0
Effect of the electric field orientation on the thermal resistance of the solid–liquid interface 电场方向对固液界面热阻的影响
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-04-02 DOI: 10.1080/08927022.2024.2324955
XueLing Liu, Jia Hao, JianSheng Wang
{"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}
引用次数: 0
Fluorination effects on bithiophene bridged hole transporting materials for perovskite solar cells 过氧化物太阳能电池中噻吩桥接空穴传输材料的氟化效应
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-04-02 DOI: 10.1080/08927022.2024.2332461
Weixia Hu, Jixin Yang
{"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}
引用次数: 0
Molecular dynamics simulation guided analysis of the interaction between delafloxacin and Staphylococcus aureus gyrase mutants 分子动力学模拟指导分析地氟沙星与金黄色葡萄球菌回旋酶突变体之间的相互作用
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-03-27 DOI: 10.1080/08927022.2024.2332453
Subhadip Saha, Harshita Tiwari, Monidipa Ghosh
{"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}
引用次数: 0
Properties of waste vegetable oil recycled asphalt-binder: a molecular simulation study 废植物油再生沥青粘结剂的性能：分子模拟研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-03-25 DOI: 10.1080/08927022.2024.2332447
Yu Ruan, Xuanhua Zhang, Chaoen Yin, Xiaorui Zhang
{"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}
引用次数: 0
A molecular level-based parametric study on the capture of hydrogen sulfide and carbon oxides from flue gas mixtures using Au nanopores 利用金纳米孔从烟气混合物中捕获硫化氢和碳氧化物的分子水平参数研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-03-25 DOI: 10.1080/08927022.2024.2326183
Jenn-Kun Kuo, Pei-Hsing Huang, Chien-Hui Lee, Chao-Cheng Cheng
{"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}
引用次数: 0
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