Pub Date : 2024-03-20DOI: 10.1080/08927022.2024.2328729
T. L. Dora, Sandeep Kumar Singh, Kriti, Radha Raman Mishra, Akarsh Verma
Comprehending the mechanical response of materials on an atomic level is pivotal in the optimisation of advanced materials with superior mechanical properties. This research article utilises the at...
了解材料在原子层面上的机械响应对于优化具有卓越机械性能的先进材料至关重要。这篇研究文章利用...
{"title":"Synergistic effects of temperature and strain rate on tensile properties of simulated Ni-6Cu alloy with Σ3 non-Arrhenius grain boundary","authors":"T. L. Dora, Sandeep Kumar Singh, Kriti, Radha Raman Mishra, Akarsh Verma","doi":"10.1080/08927022.2024.2328729","DOIUrl":"https://doi.org/10.1080/08927022.2024.2328729","url":null,"abstract":"Comprehending the mechanical response of materials on an atomic level is pivotal in the optimisation of advanced materials with superior mechanical properties. This research article utilises the at...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"111 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140197836","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 : 2024-03-19DOI: 10.1080/08927022.2024.2329736
Stevan Armaković, Sanja J. Armaković
In this paper, we introduce our development of both online and desktop graphical user interfaces (GUIs) for the xtb programme to enhance accessibility and user-friendliness. The field of molecular ...
{"title":"Online and desktop graphical user interfaces for xtb programme from atomistica.online platform","authors":"Stevan Armaković, Sanja J. Armaković","doi":"10.1080/08927022.2024.2329736","DOIUrl":"https://doi.org/10.1080/08927022.2024.2329736","url":null,"abstract":"In this paper, we introduce our development of both online and desktop graphical user interfaces (GUIs) for the xtb programme to enhance accessibility and user-friendliness. The field of molecular ...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"39 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140197837","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 : 2024-03-19DOI: 10.1080/08927022.2024.2323200
Hadi Kabir, Mohammad Mohammadi Aghdam, Saeed Saber Samandari, Mohsen Moeini
Nanoparticle size effects on elastic properties of polymeric bio-nanocomposites were studied using atomistic molecular dynamics (MD) simulations. Spherical magnetite nanoparticles (MNPs) were place...
{"title":"A molecular dynamics study on the size effects of Fe3O4 nanoparticles on the mechanical characteristics of polypyrrole/Fe3O4 nanocomposite","authors":"Hadi Kabir, Mohammad Mohammadi Aghdam, Saeed Saber Samandari, Mohsen Moeini","doi":"10.1080/08927022.2024.2323200","DOIUrl":"https://doi.org/10.1080/08927022.2024.2323200","url":null,"abstract":"Nanoparticle size effects on elastic properties of polymeric bio-nanocomposites were studied using atomistic molecular dynamics (MD) simulations. Spherical magnetite nanoparticles (MNPs) were place...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"24 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140169543","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 : 2024-03-14DOI: 10.1080/08927022.2024.2328724
Dongyao Li, Dan Zhao, Yao Huang, Hujun Shen, Mingsen Deng
In this study, we have trained a deep learning (DL) potential for water using training datasets obtained from the DPLibrary (https://dplibrary.deepmd.net/). Subsequently, we conducted classical mol...
{"title":"Modelling infrared spectra of the O-H stretches in liquid H2O based on a deep learning potential, the importance of nuclear quantum effects","authors":"Dongyao Li, Dan Zhao, Yao Huang, Hujun Shen, Mingsen Deng","doi":"10.1080/08927022.2024.2328724","DOIUrl":"https://doi.org/10.1080/08927022.2024.2328724","url":null,"abstract":"In this study, we have trained a deep learning (DL) potential for water using training datasets obtained from the DPLibrary (https://dplibrary.deepmd.net/). Subsequently, we conducted classical mol...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"15 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140148247","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}
A series of 31 hybrid of phenylsulfonyl furoxan and phenstatin (1a-j, 2a-j, 3a-j, 4 and 5) derivatives, were computationally studied as potential anti-cancer inhibitors against four cell lines, i.e...
{"title":"In-silico design novel phenylsulfonyl furoxan and phenstatin derivatives as multi-target anti-cancer inhibitors based on 2D-QSAR, molecular docking, dynamics and ADMET approaches","authors":"Abdelmadjid Guendouzi, Lotfi Belkhiri, Farah Djelti, Zineddine Mohamed Zendaoui, Houari Brahim, Abdelkrim Guendouzi, Abdelhamid Djekoun, Abdou Boucekkine","doi":"10.1080/08927022.2024.2326180","DOIUrl":"https://doi.org/10.1080/08927022.2024.2326180","url":null,"abstract":"A series of 31 hybrid of phenylsulfonyl furoxan and phenstatin (1a-j, 2a-j, 3a-j, 4 and 5) derivatives, were computationally studied as potential anti-cancer inhibitors against four cell lines, i.e...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"16 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140128744","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 : 2024-03-06DOI: 10.1080/08927022.2024.2325627
Huan-Chang Tseng
Linear viscoelasticity is very important for chain-molecular fluids. The generalised Maxwell constitutive equation is classical in which the linear viscoelastic fluids consist of a series of spring...
{"title":"The identification of the generalised Maxwell fluid for n-hexadecane liquids via non-equilibrium molecular dynamics simulations","authors":"Huan-Chang Tseng","doi":"10.1080/08927022.2024.2325627","DOIUrl":"https://doi.org/10.1080/08927022.2024.2325627","url":null,"abstract":"Linear viscoelasticity is very important for chain-molecular fluids. The generalised Maxwell constitutive equation is classical in which the linear viscoelastic fluids consist of a series of spring...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"32 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140044076","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 : 2024-03-05DOI: 10.1080/08927022.2024.2324953
Zhi Zheng, Naisheng Guo, Yiqiu Tan, Zhanping You
This study fully intends to elucidate the mechanism of waste wood oil (WWO) modifier content on the microscopic action of bio-asphalt by utilising molecular dynamics simulations. Molecular models o...
{"title":"Effects of waste wood oil content on thermodynamic and structural properties of bio-asphalt and interactions between components: a molecular dynamic simulation study","authors":"Zhi Zheng, Naisheng Guo, Yiqiu Tan, Zhanping You","doi":"10.1080/08927022.2024.2324953","DOIUrl":"https://doi.org/10.1080/08927022.2024.2324953","url":null,"abstract":"This study fully intends to elucidate the mechanism of waste wood oil (WWO) modifier content on the microscopic action of bio-asphalt by utilising molecular dynamics simulations. Molecular models o...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"23 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140044120","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 exchange integral in the magnetic response of a spherical metallic iron (Fe) and nickel (Ni) nanoparticle is theoretically studied by using Monte Carlo simulations. To this end, using the nanop...
{"title":"Monte Carlo study of magnetic behaviour of single Fe and Ni nanoparticles","authors":"Nasim Yousefpour Novini, Şahin Uyaver, S.H. Reza Shojaei, Kazem Jamshidi-Galeh, Tavakkol Tohidi","doi":"10.1080/08927022.2024.2323210","DOIUrl":"https://doi.org/10.1080/08927022.2024.2323210","url":null,"abstract":"The exchange integral in the magnetic response of a spherical metallic iron (Fe) and nickel (Ni) nanoparticle is theoretically studied by using Monte Carlo simulations. To this end, using the nanop...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"270 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140043885","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 : 2024-02-28DOI: 10.1080/08927022.2024.2316818
Abhishek Sharma, Amit Kumar Singh, Jayaraman Muthukumaran, Monika Jain
Helicobacter pylori is a gram-negative, helical-shaped bacteria found in the mucus lining of the stomach of humans responsible for causing sores or an ulcer. H. pylori is becoming a multi-drug resi...
{"title":"Targeting MurB from Helicobacter pylori: insights from virtual screening, molecular docking and molecular dynamics simulation","authors":"Abhishek Sharma, Amit Kumar Singh, Jayaraman Muthukumaran, Monika Jain","doi":"10.1080/08927022.2024.2316818","DOIUrl":"https://doi.org/10.1080/08927022.2024.2316818","url":null,"abstract":"Helicobacter pylori is a gram-negative, helical-shaped bacteria found in the mucus lining of the stomach of humans responsible for causing sores or an ulcer. H. pylori is becoming a multi-drug resi...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"52 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140003200","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 : 2024-02-17DOI: 10.1080/08927022.2024.2316828
Nadeem Ahmad, Salman Ali Khan, Madiha Sardar, Mamona Mushtaq, Ali Raza Siddiqui, Sajida Munsif, Mohammad Nur-e-Alam, Dmitry Nerukh, Zaheer Ul-Haq
Non-small-cell lung cancer (NSCLC) is the primary form of lung cancer globally and remains a leading cause of mortality. Anaplastic lymphoma kinase (ALK) mutations, such as I1171N + L1198H, have be...
{"title":"Mutant anaplastic lymphoma kinase inhibitor identification by integrated in silico approaches","authors":"Nadeem Ahmad, Salman Ali Khan, Madiha Sardar, Mamona Mushtaq, Ali Raza Siddiqui, Sajida Munsif, Mohammad Nur-e-Alam, Dmitry Nerukh, Zaheer Ul-Haq","doi":"10.1080/08927022.2024.2316828","DOIUrl":"https://doi.org/10.1080/08927022.2024.2316828","url":null,"abstract":"Non-small-cell lung cancer (NSCLC) is the primary form of lung cancer globally and remains a leading cause of mortality. Anaplastic lymphoma kinase (ALK) mutations, such as I1171N + L1198H, have be...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"88 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139757869","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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