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Synergistic effects of temperature and strain rate on tensile properties of simulated Ni-6Cu alloy with Σ3 non-Arrhenius grain boundary 温度和应变率对具有 Σ3 非阿伦尼乌斯晶界的模拟 Ni-6Cu 合金拉伸性能的协同效应
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-03-20 DOI: 10.1080/08927022.2024.2328729
T. L. Dora, Sandeep Kumar Singh, Kriti, Radha Raman Mishra, Akarsh Verma
{"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}
引用次数: 0
Online and desktop graphical user interfaces for xtb programme from atomistica.online platform atomistica.online平台的xtb程序在线和桌面图形用户界面
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-03-19 DOI: 10.1080/08927022.2024.2329736
Stevan Armaković, Sanja J. Armaković
{"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}
引用次数: 0
A molecular dynamics study on the size effects of Fe3O4 nanoparticles on the mechanical characteristics of polypyrrole/Fe3O4 nanocomposite 关于 Fe3O4 纳米粒子尺寸对聚吡咯/Fe3O4 纳米复合材料机械特性影响的分子动力学研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-03-19 DOI: 10.1080/08927022.2024.2323200
Hadi Kabir, Mohammad Mohammadi Aghdam, Saeed Saber Samandari, Mohsen Moeini
{"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}
引用次数: 0
Modelling infrared spectra of the O-H stretches in liquid H2O based on a deep learning potential, the importance of nuclear quantum effects 基于深度学习势能的液态 H2O O-H 伸展红外光谱建模：核量子效应的重要性
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-03-14 DOI: 10.1080/08927022.2024.2328724
Dongyao Li, Dan Zhao, Yao Huang, Hujun Shen, Mingsen Deng
{"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}
引用次数: 0
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 基于二维-QSAR、分子对接、动力学和 ADMET 方法的新型苯磺酰基呋喃和吩司他丁衍生物多靶点抗癌抑制剂的室内设计
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-03-13 DOI: 10.1080/08927022.2024.2326180
Abdelmadjid Guendouzi, Lotfi Belkhiri, Farah Djelti, Zineddine Mohamed Zendaoui, Houari Brahim, Abdelkrim Guendouzi, Abdelhamid Djekoun, Abdou Boucekkine
{"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}
引用次数: 0
The identification of the generalised Maxwell fluid for n-hexadecane liquids via non-equilibrium molecular dynamics simulations 通过非平衡分子动力学模拟确定正十六烷液体的广义麦克斯韦流体
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-03-06 DOI: 10.1080/08927022.2024.2325627
Huan-Chang Tseng
{"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}
引用次数: 0
Effects of waste wood oil content on thermodynamic and structural properties of bio-asphalt and interactions between components: a molecular dynamic simulation study 废木油含量对生物沥青热力学和结构特性以及各组分间相互作用的影响：分子动力学模拟研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-03-05 DOI: 10.1080/08927022.2024.2324953
Zhi Zheng, Naisheng Guo, Yiqiu Tan, Zhanping You
{"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}
引用次数: 0
Monte Carlo study of magnetic behaviour of single Fe and Ni nanoparticles 单个铁和镍纳米粒子磁性行为的蒙特卡洛研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-03-02 DOI: 10.1080/08927022.2024.2323210
Nasim Yousefpour Novini, Şahin Uyaver, S.H. Reza Shojaei, Kazem Jamshidi-Galeh, Tavakkol Tohidi
{"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}
引用次数: 0
Targeting MurB from Helicobacter pylori: insights from virtual screening, molecular docking and molecular dynamics simulation 幽门螺杆菌 MurB 靶标：虚拟筛选、分子对接和分子动力学模拟的启示
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-02-28 DOI: 10.1080/08927022.2024.2316818
Abhishek Sharma, Amit Kumar Singh, Jayaraman Muthukumaran, Monika Jain
{"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}
引用次数: 0
Mutant anaplastic lymphoma kinase inhibitor identification by integrated in silico approaches 通过综合硅学方法识别突变无细胞淋巴瘤激酶抑制剂
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-02-17 DOI: 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
{"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}
引用次数: 0
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