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Molecular dynamic approach in the regulation of systemic XCT antiporter through biologically active molecules for ischemic stroke 通过生物活性分子调控全身 XCT 拮抗剂的分子动态方法治疗缺血性中风
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-01-05 DOI: 10.1080/08927022.2023.2300422
Namrata Sangwan, Jitender Singh, Arushi Chauhan, Krishan L. Khanduja, Pramod K. Avti
{"title":"Molecular dynamic approach in the regulation of systemic XCT antiporter through biologically active molecules for ischemic stroke","authors":"Namrata Sangwan, Jitender Singh, Arushi Chauhan, Krishan L. Khanduja, Pramod K. Avti","doi":"10.1080/08927022.2023.2300422","DOIUrl":"https://doi.org/10.1080/08927022.2023.2300422","url":null,"abstract":"The heterodimeric amino acid transporter systemic XCT plays a crucial role in redox balance regulation by facilitating L-cystine and L-glutamate import/export in a 1:1 ratio. Translating findings f...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139103823","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 dynamics simulation of nanoparticles for enhanced oil recovery 用于提高石油采收率的纳米粒子的蒙特卡罗动力学模拟
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2023-12-19 DOI: 10.1080/08927022.2023.2293182
Afeez Oluwatobi Yusuff, Beh Hoe Guan, Surajudeen Sikiru, Saba Ayub, Fatai Adisa Wahaab, Mudassir Hassan Yarima, Ahmed Abdullah Almalki
{"title":"Monte Carlo dynamics simulation of nanoparticles for enhanced oil recovery","authors":"Afeez Oluwatobi Yusuff, Beh Hoe Guan, Surajudeen Sikiru, Saba Ayub, Fatai Adisa Wahaab, Mudassir Hassan Yarima, Ahmed Abdullah Almalki","doi":"10.1080/08927022.2023.2293182","DOIUrl":"https://doi.org/10.1080/08927022.2023.2293182","url":null,"abstract":"This research used density functional theory (DFT)-based simulation software to investigate the potential of emerging nanotechnology to alter the physical–chemical interactions of a reservoir syste...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2023-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138819317","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
Thermodynamic properties of fluids with Mie n − m potentials and application to tune effective Mie potentials for simple real fluids 具有米氏 n - m 势的流体的热力学性质，以及应用于调整简单实际流体的有效米氏势
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2023-12-15 DOI: 10.1080/08927022.2023.2292558
B. P. Akhouri, R. Perween, J. R. Solana
{"title":"Thermodynamic properties of fluids with Mie n − m potentials and application to tune effective Mie potentials for simple real fluids","authors":"B. P. Akhouri, R. Perween, J. R. Solana","doi":"10.1080/08927022.2023.2292558","DOIUrl":"https://doi.org/10.1080/08927022.2023.2292558","url":null,"abstract":"Monte Carlo computer simulations have been performed to obtain the equation of state and internal energy of fluids with Mie n − m potentials, with m = 6 and n = 9, 12 and 15, for different supercri...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138692964","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 kinetic properties of zeolites on the gas-sensing performance of zeolite-covered SnO2 sensors 沸石的动力学特性对沸石包覆二氧化锡传感器气体传感性能的影响
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2023-12-08 DOI: 10.1080/08927022.2023.2287670
Yanhui Sun, Tengyue Hou, Shupeng Sun, Shouhang Fu, Xue Wang
{"title":"Effect of kinetic properties of zeolites on the gas-sensing performance of zeolite-covered SnO2 sensors","authors":"Yanhui Sun, Tengyue Hou, Shupeng Sun, Shouhang Fu, Xue Wang","doi":"10.1080/08927022.2023.2287670","DOIUrl":"https://doi.org/10.1080/08927022.2023.2287670","url":null,"abstract":"Zeolite additional layers coating on metal oxide surfaces to improve the selectivity and response values of the sensors are effective and widely used. The specific adsorption and diffusion of gas m...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138562367","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
Self-assembly of macrocyclic oligofurans to create novel organic nanotubes through π–π stacking: a computational study 通过π-π堆叠自组装大环低聚呋喃以创建新型有机纳米管：一项计算研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2023-12-08 DOI: 10.1080/08927022.2023.2286997
Hamid Reza Masoodi, Sotoodeh Bagheri, Masoud Rohani Moghadam
{"title":"Self-assembly of macrocyclic oligofurans to create novel organic nanotubes through π–π stacking: a computational study","authors":"Hamid Reza Masoodi, Sotoodeh Bagheri, Masoud Rohani Moghadam","doi":"10.1080/08927022.2023.2286997","DOIUrl":"https://doi.org/10.1080/08927022.2023.2286997","url":null,"abstract":"In this manuscript, the potential utility of 6CF macrocyclic oligofuran is theoretically investigated to create novel nanotubes. The energetic, electronic, structural and topological properties of ...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138563841","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
Lasioglossin-1 peptide inhibits binding of spike protein of SARS-CoV-2 to ACE2 receptor: an in silico approach of some bee venom peptides 激光舌蛋白-1肽抑制SARS-CoV-2刺突蛋白与ACE2受体的结合:一些蜂毒肽的计算机方法
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2023-11-30 DOI: 10.1080/08927022.2023.2287000
Karim Mahnam, Mahtab Zarean, Zahra Ghobadi
{"title":"Lasioglossin-1 peptide inhibits binding of spike protein of SARS-CoV-2 to ACE2 receptor: an in silico approach of some bee venom peptides","authors":"Karim Mahnam, Mahtab Zarean, Zahra Ghobadi","doi":"10.1080/08927022.2023.2287000","DOIUrl":"https://doi.org/10.1080/08927022.2023.2287000","url":null,"abstract":"The coronavirus prevalent, initiated by the SARS-CoV-2 virus, has induced a global health crisis, recently. Coronavirus can bind to ACE2 receptors on the surface of human cells and infect them thro...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2023-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138507079","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 studies on uptake of fipronil sulfone by gut microbiome and its influence on risk for cause of Parkinson’s disease 肠道微生物对氟虫腈砜的摄取及其对帕金森病致病风险影响的分子动力学模拟研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2023-11-23 DOI: 10.1080/08927022.2023.2283540
Abhay Bhat, Anushree M, Vivek Chandramohan, Sasmita Sabat
{"title":"Molecular dynamics simulation studies on uptake of fipronil sulfone by gut microbiome and its influence on risk for cause of Parkinson’s disease","authors":"Abhay Bhat, Anushree M, Vivek Chandramohan, Sasmita Sabat","doi":"10.1080/08927022.2023.2283540","DOIUrl":"https://doi.org/10.1080/08927022.2023.2283540","url":null,"abstract":"Biotransformation of Fipronil forms three metabolites: fipronil sulfone, fipronil sulfide and fipronil desulfinyl. Among the triad of metabolites, fipronil sulfone exhibits quantitatively predomina...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2023-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138507145","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
ReaxFF study of the decarboxylation of methyl palmitate over binary metallic nickel-molybdenum catalysts 镍钼二元金属催化剂上棕榈酸甲酯脱羧反应的ReaxFF研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2023-11-23 DOI: 10.1080/08927022.2023.2283539
Maipelo Nyepetsi, Olayinka A. Oyetunji, Foster Mbaiwa
{"title":"ReaxFF study of the decarboxylation of methyl palmitate over binary metallic nickel-molybdenum catalysts","authors":"Maipelo Nyepetsi, Olayinka A. Oyetunji, Foster Mbaiwa","doi":"10.1080/08927022.2023.2283539","DOIUrl":"https://doi.org/10.1080/08927022.2023.2283539","url":null,"abstract":"Biodiesel has emerged as a possible replacement for fossil-based fuels, particularly in the transportation industry. Because of its high oxygen content, it has several limitations including high vi...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2023-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138507095","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
Statement of Retraction: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study 撤回声明:红外修饰氮化镓纳米管作为识别美沙拉胺药物的化学传感器:一项DFT研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2023-11-22 DOI: 10.1080/08927022.2023.2267407
{"title":"Statement of Retraction: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study","authors":"","doi":"10.1080/08927022.2023.2267407","DOIUrl":"https://doi.org/10.1080/08927022.2023.2267407","url":null,"abstract":"Published in Molecular Simulation (Ahead of Print, 2023)","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2023-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138507078","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
pH-Dependent conformational stability of SpeB from Thermus thermophilus HB8: insights from molecular dynamics simulation 嗜热菌HB8中SpeB的ph依赖性构象稳定性:来自分子动力学模拟的见解
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2023-11-20 DOI: 10.1080/08927022.2023.2281987
Malaisamy Veerapandian, Nagarajan Hemavathy, Alagesan Karthika, Jayaraman Manikandan, Umashankar Vetrivel, Jeyaraman Jeyakanthan
{"title":"pH-Dependent conformational stability of SpeB from Thermus thermophilus HB8: insights from molecular dynamics simulation","authors":"Malaisamy Veerapandian, Nagarajan Hemavathy, Alagesan Karthika, Jayaraman Manikandan, Umashankar Vetrivel, Jeyaraman Jeyakanthan","doi":"10.1080/08927022.2023.2281987","DOIUrl":"https://doi.org/10.1080/08927022.2023.2281987","url":null,"abstract":"N(1)-aminopropyl agmatine ureohydrolase (SpeB) is considered an essential enzyme for the growth and survival of thermophiles, it is involved in the biosynthesis of polyamines. The present study inv...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2023-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138507108","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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