Pub Date : 2024-01-09DOI: 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}
Pub Date : 2024-01-05DOI: 10.1080/08927022.2023.2300422
Namrata Sangwan, Jitender Singh, Arushi Chauhan, Krishan L. Khanduja, Pramod K. Avti
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...
{"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}
Pub Date : 2023-12-19DOI: 10.1080/08927022.2023.2293182
Afeez Oluwatobi Yusuff, Beh Hoe Guan, Surajudeen Sikiru, Saba Ayub, Fatai Adisa Wahaab, Mudassir Hassan Yarima, Ahmed Abdullah Almalki
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...
{"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}
Pub Date : 2023-12-15DOI: 10.1080/08927022.2023.2292558
B. P. Akhouri, R. Perween, J. R. Solana
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...
{"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}
Pub Date : 2023-12-08DOI: 10.1080/08927022.2023.2287670
Yanhui Sun, Tengyue Hou, Shupeng Sun, Shouhang Fu, Xue Wang
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...
{"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}
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 ...
{"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}
Pub Date : 2023-12-01Epub Date: 2023-04-10DOI: 10.1007/s13224-023-01755-x
Parisa HadaviBavili, Gholamreza Tizro
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.
{"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}
Pub Date : 2023-11-30DOI: 10.1080/08927022.2023.2287000
Karim Mahnam, Mahtab Zarean, Zahra Ghobadi
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...
{"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}
Pub Date : 2023-11-23DOI: 10.1080/08927022.2023.2283540
Abhay Bhat, Anushree M, Vivek Chandramohan, Sasmita Sabat
Biotransformation of Fipronil forms three metabolites: fipronil sulfone, fipronil sulfide and fipronil desulfinyl. Among the triad of metabolites, fipronil sulfone exhibits quantitatively predomina...
{"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}
Pub Date : 2023-11-23DOI: 10.1080/08927022.2023.2283539
Maipelo Nyepetsi, Olayinka A. Oyetunji, Foster Mbaiwa
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...
生物柴油已成为化石燃料的可能替代品，特别是在运输行业。由于其高氧含量，它有几个限制，包括高vi…
{"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}
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