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DFT study of sucrose hydrolysis by a GH32 cell-wall invertase, a key enzyme in carbohydrate metabolism 碳水化合物代谢中的一种关键酶--GH32 细胞壁转化酶水解蔗糖的 DFT 研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-01-09 DOI: 10.1080/08927022.2024.2302023
W. Meelua, J. Jitonnom
{"title":"DFT study of sucrose hydrolysis by a GH32 cell-wall invertase, a key enzyme in carbohydrate metabolism","authors":"W. Meelua, J. Jitonnom","doi":"10.1080/08927022.2024.2302023","DOIUrl":"https://doi.org/10.1080/08927022.2024.2302023","url":null,"abstract":"","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"110 5","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139444555","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 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":"23 1","pages":""},"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":"28 1","pages":""},"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":"18 1","pages":""},"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":"19 1","pages":""},"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":"8 1","pages":""},"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
Glove Balloon in Postpartum Hemorrhage: A Case Report. 手套球囊治疗产后出血：病例报告。
4区 化学
Molecular Simulation Pub Date : 2023-12-01 Epub Date: 2023-04-10 DOI: 10.1007/s13224-023-01755-x
Parisa HadaviBavili, Gholamreza Tizro
{"title":"Glove Balloon in Postpartum Hemorrhage: A Case Report.","authors":"Parisa HadaviBavili, Gholamreza Tizro","doi":"10.1007/s13224-023-01755-x","DOIUrl":"10.1007/s13224-023-01755-x","url":null,"abstract":"<p><p>Postpartum hemorrhage is a long-running and frequent cause of maternal death in most developing countries and is associated with uterine atony. Nowadays, balloon tamponade has gained popularity due to its advantages. It is a technically simple, safely applied, time saver, and easily removed in a low-risk method and also needs less expertise and no special equipment. Despite all advantages, the Bakri balloon is very expensive in less developed countries and not available everywhere, especially in limited resource settings. Such disadvantages prompted us to perform an innovative, cost-effective, and practical method relying on low-resource equipment and named it \"Glove Balloon.\" A 26-year-old woman presented in her third pregnancy underwent an elective cesarean section. Following the surgeon's mention of low segment atony, the patient returned to the operating room quickly. The bleeding continued despite the administration of uterotonic drugs, and because of active bleeding, the decision was made to apply a glove balloon. After gently inserting the glove balloon into the uterus, 500 ccs of saline was inflated into the balloon, and the bleeding stopped shortly afterward. The patient was discharged on the third postoperative day and remained well after. We believe that junior obstetricians and midwives should consider all options, even new strategies, to stop hemorrhages before considering invasive surgical procedures. The \"Glove Balloon\" is an innovative, practical uterine tamponade balloon that can make the difference between life and death in treating postpartum hemorrhage cases and should be considered a life-saver tool in all settings.</p>","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"19 1","pages":"531-533"},"PeriodicalIF":0.0,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10774465/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81615993","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","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":"37 6","pages":""},"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":"142 ","pages":""},"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":"247 ","pages":""},"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
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