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Computational investigation of remdesivir, favipiravir, ribavirin, and their phosphate derivatives against Nipah virus RNA-dependent RNA polymerase 针对尼帕病毒 RNA 依赖性 RNA 聚合酶的雷米替韦、法非拉韦、利巴韦林及其磷酸衍生物的计算研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-08-13 DOI: 10.1080/08927022.2024.2387797
Vishal S. Patil, Sanjay H. Deshpande, Darasaguppe R. Harish, Pukar Khanal, Jameel M. Abduljalil, Subarna Roy
{"title":"Computational investigation of remdesivir, favipiravir, ribavirin, and their phosphate derivatives against Nipah virus RNA-dependent RNA polymerase","authors":"Vishal S. Patil, Sanjay H. Deshpande, Darasaguppe R. Harish, Pukar Khanal, Jameel M. Abduljalil, Subarna Roy","doi":"10.1080/08927022.2024.2387797","DOIUrl":"https://doi.org/10.1080/08927022.2024.2387797","url":null,"abstract":"Outbreaks of human Nipah virus (NiV) cases have recently been reported in several countries. With a mortality rate of around 80% and no known therapy, there is an urgent need to test existing antiv...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"61 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219136","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
The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study 利用一些杂原子装饰的石墨碳氮化合物纳米片去除元素铝及其离子：一项 DFT 研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-08-12 DOI: 10.1080/08927022.2024.2383719
Naghmeh Ali Kahi, Soudabeh Rezaei
{"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}
引用次数: 0
Elucidating the conformational change of dengue envelope protein using the Markov state model 利用马尔可夫状态模型阐明登革热包膜蛋白的构象变化
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-08-06 DOI: 10.1080/08927022.2024.2387126
Dwaipayan Chaudhuri, Satyabrata Majumder, Joyeeta Datta, Kalyan Giri
{"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}
引用次数: 0
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets 二维纳米片增强聚合物纳米复合材料力学性能的分子动力学研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-08-05 DOI: 10.1080/08927022.2024.2383723
Y. Keramati, R. Ansari, S. Haghighi, M. Eghbalian
{"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}
引用次数: 0
Laser powder bed fusion sintering mechanism of phenolic resin investigated by ReaxFF molecular dynamics simulations 通过 ReaxFF 分子动力学模拟研究酚醛树脂的激光粉末床熔融烧结机理
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-07-31 DOI: 10.1080/08927022.2024.2383725
Shuai Guo, Jian Li, Haiyu Zhang, Wen Zhao, Li Zou
{"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}
引用次数: 0
Molecular dynamics simulation of alloying characteristics of Al–Mg nanoparticles under different process heating conditions 不同工艺加热条件下铝镁纳米粒子合金化特性的分子动力学模拟
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-07-31 DOI: 10.1080/08927022.2024.2381583
Partho Kundu, Puja Rani Paul, Apurba Sarker, Ishat Raihan Jamil, Mohammad Nasim Hasan
{"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}
引用次数: 0
Molecular docking, MD simulation, and MMGBSA-binding free energy estimation study identify antibiotic analogs as potential antimalarials targeting housekeeping proteins of Plasmodium falciparum apicoplast 分子对接、MD 模拟和 MMGBSA 结合自由能估算研究发现了针对恶性疟原虫细胞质管家蛋白的潜在抗疟药物抗生素类似物
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-07-26 DOI: 10.1080/08927022.2024.2380031
Biswajit Naik, Dhaneswar Prusty
{"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}
引用次数: 0
Molecular simulation study on the adsorption and storage behavior of CO2 in different matrix components of shale 页岩不同基质成分中二氧化碳吸附与封存行为的分子模拟研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-07-25 DOI: 10.1080/08927022.2024.2380750
Xudi Wu, Wei Liu, Shuoran Fu, Jian Ma, Jingyu Cao, Xiongfei Wang, Baolun Niu, Xiaopeng Lai
{"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}
引用次数: 0
Modified heated CGMD simulations for discovering stable docked conformations of BiTE antibody against CD3 and CD117/c-kit 修正加热 CGMD 模拟以发现抗 CD3 和 CD117/c-kit 的 BiTE 抗体的稳定对接构象
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-07-24 DOI: 10.1080/08927022.2024.2378833
Fatin Filzah Nur Abdul Kadir, Muhamad Alif Che Nordin, Ahmad Naqib Shuid, Mohammad Tasyriq Che Omar
{"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}
引用次数: 0
Effect of aqueous layer thickness on nano-scratching of single-crystal γ-TiAl alloys 水层厚度对单晶 γ-TiAl 合金纳米划痕的影响
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-07-22 DOI: 10.1080/08927022.2024.2380753
Hui Cao, Qianqian Huang, Hanzong Xu, Baocheng Zhou, Wenke Chen, Mianlai Yu, Ruicheng Feng
{"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}
引用次数: 0
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