Pub Date : 2024-08-12DOI: 10.1080/08927022.2024.2383719
Naghmeh Ali Kahi, Soudabeh Rezaei
In this work, we have investigated the possibility of adsorption and removal of both metallic aluminium (Al (0)) and Al (III) ions from the environment by applying some heteroatom-doped graphitic c...
{"title":"The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study","authors":"Naghmeh Ali Kahi, Soudabeh Rezaei","doi":"10.1080/08927022.2024.2383719","DOIUrl":"https://doi.org/10.1080/08927022.2024.2383719","url":null,"abstract":"In this work, we have investigated the possibility of adsorption and removal of both metallic aluminium (Al (0)) and Al (III) ions from the environment by applying some heteroatom-doped graphitic c...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"1 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142227284","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}
Dengue virus, an arbovirus of genus flavivirus, is one of the most prevalent infectious disease causing organisms in the tropical environment leading to numerous deaths every year. The envelope pro...
{"title":"Elucidating the conformational change of dengue envelope protein using the Markov state model","authors":"Dwaipayan Chaudhuri, Satyabrata Majumder, Joyeeta Datta, Kalyan Giri","doi":"10.1080/08927022.2024.2387126","DOIUrl":"https://doi.org/10.1080/08927022.2024.2387126","url":null,"abstract":"Dengue virus, an arbovirus of genus flavivirus, is one of the most prevalent infectious disease causing organisms in the tropical environment leading to numerous deaths every year. The envelope pro...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"188 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141933561","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 : 2024-08-05DOI: 10.1080/08927022.2024.2383723
Y. Keramati, R. Ansari, S. Haghighi, M. Eghbalian
Molecular dynamics (MD) simulations have been performed to determine the reinforcing role of two-dimensional (2D) nanosheets on Young’s and shear moduli of nanosheet-strengthened polylactic acid (P...
分子动力学（MD）模拟确定了二维（2D）纳米片对纳米片增强聚乳酸（P...
{"title":"A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets","authors":"Y. Keramati, R. Ansari, S. Haghighi, M. Eghbalian","doi":"10.1080/08927022.2024.2383723","DOIUrl":"https://doi.org/10.1080/08927022.2024.2383723","url":null,"abstract":"Molecular dynamics (MD) simulations have been performed to determine the reinforcing role of two-dimensional (2D) nanosheets on Young’s and shear moduli of nanosheet-strengthened polylactic acid (P...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"111 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141933562","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 : 2024-07-31DOI: 10.1080/08927022.2024.2383725
Shuai Guo, Jian Li, Haiyu Zhang, Wen Zhao, Li Zou
This study presents an innovative approach utilising molecular dynamics simulations to elucidate the polymerisation and neck formation mechanisms of phenolic resin during laser powder bed fusion (L...
{"title":"Laser powder bed fusion sintering mechanism of phenolic resin investigated by ReaxFF molecular dynamics simulations","authors":"Shuai Guo, Jian Li, Haiyu Zhang, Wen Zhao, Li Zou","doi":"10.1080/08927022.2024.2383725","DOIUrl":"https://doi.org/10.1080/08927022.2024.2383725","url":null,"abstract":"This study presents an innovative approach utilising molecular dynamics simulations to elucidate the polymerisation and neck formation mechanisms of phenolic resin during laser powder bed fusion (L...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"216 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141882350","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 : 2024-07-31DOI: 10.1080/08927022.2024.2381583
Partho Kundu, Puja Rani Paul, Apurba Sarker, Ishat Raihan Jamil, Mohammad Nasim Hasan
The effect of thermal process parameters on the alloying of Al–10Mg (wt%) system has been studied in molecular dynamics approach. Five distinct values of heating rate have been considered for Al an...
{"title":"Molecular dynamics simulation of alloying characteristics of Al–Mg nanoparticles under different process heating conditions","authors":"Partho Kundu, Puja Rani Paul, Apurba Sarker, Ishat Raihan Jamil, Mohammad Nasim Hasan","doi":"10.1080/08927022.2024.2381583","DOIUrl":"https://doi.org/10.1080/08927022.2024.2381583","url":null,"abstract":"The effect of thermal process parameters on the alloying of Al–10Mg (wt%) system has been studied in molecular dynamics approach. Five distinct values of heating rate have been considered for Al an...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"53 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141933601","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 : 2024-07-26DOI: 10.1080/08927022.2024.2380031
Biswajit Naik, Dhaneswar Prusty
Plasmodium falciparum exclusively harbours a non-photosynthetic plastid-like organelle called ‘apicoplast,’ crucial for survival. The apicoplast genome resembles chloroplasts, albeit much reduced a...
{"title":"Molecular docking, MD simulation, and MMGBSA-binding free energy estimation study identify antibiotic analogs as potential antimalarials targeting housekeeping proteins of Plasmodium falciparum apicoplast","authors":"Biswajit Naik, Dhaneswar Prusty","doi":"10.1080/08927022.2024.2380031","DOIUrl":"https://doi.org/10.1080/08927022.2024.2380031","url":null,"abstract":"Plasmodium falciparum exclusively harbours a non-photosynthetic plastid-like organelle called ‘apicoplast,’ crucial for survival. The apicoplast genome resembles chloroplasts, albeit much reduced a...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"239 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141777136","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}
This study investigates the adsorption and storage behaviour of CO2 in the different matrix components of shale based on a molecular simulation method. First, based on the Grand Canonical Monte Car...
本研究基于分子模拟方法研究了页岩不同基质成分中的二氧化碳吸附和封存行为。首先，基于大规范蒙特卡洛（Grand Canonical Monte Car...
{"title":"Molecular simulation study on the adsorption and storage behavior of CO2 in different matrix components of shale","authors":"Xudi Wu, Wei Liu, Shuoran Fu, Jian Ma, Jingyu Cao, Xiongfei Wang, Baolun Niu, Xiaopeng Lai","doi":"10.1080/08927022.2024.2380750","DOIUrl":"https://doi.org/10.1080/08927022.2024.2380750","url":null,"abstract":"This study investigates the adsorption and storage behaviour of CO2 in the different matrix components of shale based on a molecular simulation method. First, based on the Grand Canonical Monte Car...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"6 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141777135","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 : 2024-07-24DOI: 10.1080/08927022.2024.2378833
Fatin Filzah Nur Abdul Kadir, Muhamad Alif Che Nordin, Ahmad Naqib Shuid, Mohammad Tasyriq Che Omar
In cancer immunotherapy, the design and optimisation of bispecific antibodies hold great promise. Bispecific T-cell engager (BiTE) antibodies targeting CD3 and CD117/c-kit have shown significant po...
在癌症免疫疗法中，双特异性抗体的设计和优化大有可为。以 CD3 和 CD117/c-kit 为靶点的双特异性 T 细胞诱导体（BiTE）抗体已显示出显著的疗效。
{"title":"Modified heated CGMD simulations for discovering stable docked conformations of BiTE antibody against CD3 and CD117/c-kit","authors":"Fatin Filzah Nur Abdul Kadir, Muhamad Alif Che Nordin, Ahmad Naqib Shuid, Mohammad Tasyriq Che Omar","doi":"10.1080/08927022.2024.2378833","DOIUrl":"https://doi.org/10.1080/08927022.2024.2378833","url":null,"abstract":"In cancer immunotherapy, the design and optimisation of bispecific antibodies hold great promise. Bispecific T-cell engager (BiTE) antibodies targeting CD3 and CD117/c-kit have shown significant po...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"87 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141785706","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}
The study of nano-scratching under water lubrication is helpful to understand the role of lubrication mechanism in the machining of single crystal γ-TiAl alloy. In this paper, through the comparati...
{"title":"Effect of aqueous layer thickness on nano-scratching of single-crystal γ-TiAl alloys","authors":"Hui Cao, Qianqian Huang, Hanzong Xu, Baocheng Zhou, Wenke Chen, Mianlai Yu, Ruicheng Feng","doi":"10.1080/08927022.2024.2380753","DOIUrl":"https://doi.org/10.1080/08927022.2024.2380753","url":null,"abstract":"The study of nano-scratching under water lubrication is helpful to understand the role of lubrication mechanism in the machining of single crystal γ-TiAl alloy. In this paper, through the comparati...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"116 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141777137","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 : 2024-07-08DOI: 10.1080/08927022.2024.2361707
Min Liu, Kui Hu, Deqian Zheng, Jiawang Zhou, Yajun Lv, Ruixin Hu
The effect of moisture on the adhesion strength at the asphalt and recycled concrete aggregate (RCA) interface plays an important role in the durability performance of asphalt pavements. In this st...
{"title":"The effect of moisture on the adhesion properties at the interface between asphalt and recycled aggregates","authors":"Min Liu, Kui Hu, Deqian Zheng, Jiawang Zhou, Yajun Lv, Ruixin Hu","doi":"10.1080/08927022.2024.2361707","DOIUrl":"https://doi.org/10.1080/08927022.2024.2361707","url":null,"abstract":"The effect of moisture on the adhesion strength at the asphalt and recycled concrete aggregate (RCA) interface plays an important role in the durability performance of asphalt pavements. In this st...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"35 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141585714","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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