Natural dye sensitizers are substances that are sensitive to light colour and can be classified into several classes based on their chemical structure. Theaflavin pigments are unexplored natural dy...
天然染料敏化剂是对光色敏感的物质，根据其化学结构可分为几类。茶黄素颜料是一种尚未开发的天然染料。
{"title":"Effects of fused thiophene Π-bridge on the electronic and optical properties of modified theaflavin natural dye","authors":"Syafri, Faozan Ahmad, Aditya Wibawa Sakti, Permono A. Putro, Alvius Tinambunan, Husin Alatas","doi":"10.1080/08927022.2024.2316372","DOIUrl":"https://doi.org/10.1080/08927022.2024.2316372","url":null,"abstract":"Natural dye sensitizers are substances that are sensitive to light colour and can be classified into several classes based on their chemical structure. Theaflavin pigments are unexplored natural dy...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"29 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139758119","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 : 2024-02-15DOI: 10.1080/08927022.2024.2316937
Ramin Bairami Habashi, Mohammad Najafi, Reza Zarghami
This research employed Monte Carlo simulation as a computational technique to investigate the copolymerization of ethylene and 1-butene in the presence of hydrogen, utilizing slurry and solution pr...
{"title":"A comparative Monte Carlo simulation of HDPE synthesis with bimodal molecular weight distribution: evaluating slurry and solution processes using dual-site metallocene catalyst","authors":"Ramin Bairami Habashi, Mohammad Najafi, Reza Zarghami","doi":"10.1080/08927022.2024.2316937","DOIUrl":"https://doi.org/10.1080/08927022.2024.2316937","url":null,"abstract":"This research employed Monte Carlo simulation as a computational technique to investigate the copolymerization of ethylene and 1-butene in the presence of hydrogen, utilizing slurry and solution pr...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"204 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139757901","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}
Baking is the most costly and critical process in anode preparation, and the study from the microscopic scale is conducive to the optimisation of anode baking process. In this research, a hybrid si...
{"title":"Carbon structural evolution and interfacial reaction mechanism investigation of the green anode in kneading and baking via ReaxFF-MD and force-biased Monte Carlo","authors":"Xiaoshuang Gan, Zhen Yao, Zihan You, Shangyuan Wu, Ye Wan, Qifan Zhong","doi":"10.1080/08927022.2024.2308686","DOIUrl":"https://doi.org/10.1080/08927022.2024.2308686","url":null,"abstract":"Baking is the most costly and critical process in anode preparation, and the study from the microscopic scale is conducive to the optimisation of anode baking process. In this research, a hybrid si...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"163 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139757908","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 : 2024-02-15DOI: 10.1080/08927022.2024.2316072
Barnabas Aloumko, Crevain Souop Tala Foadin, Sali Mohammadou, Fridolin Tchangnwa Nya, Geh Wilson Ejuh
The search for new high-performance push-pull materials for use in nonlinear optics (NLO) and optics is currently a popular area of research. In this study, the effects of metal oxides -(MO)n = 1,2...
{"title":"Influence of metal oxides on circumcorannulene for the design of new push-pull corannulene models: applications in nano-electronics, optoelectronics and non-linear optics","authors":"Barnabas Aloumko, Crevain Souop Tala Foadin, Sali Mohammadou, Fridolin Tchangnwa Nya, Geh Wilson Ejuh","doi":"10.1080/08927022.2024.2316072","DOIUrl":"https://doi.org/10.1080/08927022.2024.2316072","url":null,"abstract":"The search for new high-performance push-pull materials for use in nonlinear optics (NLO) and optics is currently a popular area of research. In this study, the effects of metal oxides -(MO)n = 1,2...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"184 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139757891","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}
We study phase-separation kinetics of symmetric diblock copolymer (BCP) melt in 3d subjected to sequential light on/off cycles. The incompatible blocks of each BCP chain are connected by a photosen...
{"title":"Photomodulated phase-separation kinetics in block copolymer melts: a DPD simulation study","authors":"Avinash Chauhan, Ashish Kumar Singh, Awaneesh Singh","doi":"10.1080/08927022.2024.2316819","DOIUrl":"https://doi.org/10.1080/08927022.2024.2316819","url":null,"abstract":"We study phase-separation kinetics of symmetric diblock copolymer (BCP) melt in 3d subjected to sequential light on/off cycles. The incompatible blocks of each BCP chain are connected by a photosen...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"6 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139758002","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 : 2024-02-10DOI: 10.1080/08927022.2024.2312141
Kyung-Hoon Lee, Krzysztof Kuczera
Rational protein engineering has often focused on increasing the thermal stability of proteins by incorporating stabilising mutations. Introducing fluorinated amino acids into proteins has been use...
{"title":"Comparison of the effect of fluorinated aliphatic and aromatic amino acids on stability at a solvent-exposed position of a globular protein","authors":"Kyung-Hoon Lee, Krzysztof Kuczera","doi":"10.1080/08927022.2024.2312141","DOIUrl":"https://doi.org/10.1080/08927022.2024.2312141","url":null,"abstract":"Rational protein engineering has often focused on increasing the thermal stability of proteins by incorporating stabilising mutations. Introducing fluorinated amino acids into proteins has been use...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"4 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139757880","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 electrical and non-linear optical characteristics of 1-dodecyl 3-methyl-imidazolium chloride (C12MIM.Cl or DDMIM.Cl) and 1-dodecyl 3-methyl-imidazolium bromide (C12MIM.Br or DDMIM.Br) ionic liq...
Pub Date : 2024-01-25DOI: 10.1080/08927022.2024.2307530
Chakravarthi Guntupalli, Mounica Ponugoti, D. S. N. B. K. Prasanth, Narender Malothu
This study investigates the molecular interactions between khellin and nitric oxide synthase, which plays a significant role in the pathophysiology of acute ischemic stroke. Molecular docking, dyna...
{"title":"Cerebroprotective effects of khellin: validation through computational studies in a bilateral common carotid artery occlusion/reperfusion (BCCAO/R) model","authors":"Chakravarthi Guntupalli, Mounica Ponugoti, D. S. N. B. K. Prasanth, Narender Malothu","doi":"10.1080/08927022.2024.2307530","DOIUrl":"https://doi.org/10.1080/08927022.2024.2307530","url":null,"abstract":"This study investigates the molecular interactions between khellin and nitric oxide synthase, which plays a significant role in the pathophysiology of acute ischemic stroke. Molecular docking, dyna...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"9 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139560461","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}
TMPRSS6 (transmembrane protease, serine 6) plays an important role in the cleavage of hemojuvelin (HJV), a key protein involved in the regulation of hepcidin metabolism. TMPRSS6 cleaves HJV at spec...
{"title":"Pharmacophore-based computational study on inhibitor of TMPRSS6 as hepcidin modulator in an iron overload of beta-thalassaemia","authors":"Piyush Kumar Yadav, Suchitra Singh, Ajay Kumar Singh","doi":"10.1080/08927022.2024.2302022","DOIUrl":"https://doi.org/10.1080/08927022.2024.2302022","url":null,"abstract":"TMPRSS6 (transmembrane protease, serine 6) plays an important role in the cleavage of hemojuvelin (HJV), a key protein involved in the regulation of hepcidin metabolism. TMPRSS6 cleaves HJV at spec...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"222 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139587675","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 : 2024-01-09DOI: 10.1080/08927022.2023.2300761
Shambo Bhattacharya, Devendra K. Dubey
Annulus Fibrosus’s (AF) multi-directional load-bearing ability manifests from Nature’s design wherein type I collagen (COL-I) dominates outer AF and type II collagen (COL-II) dominates inner AF wit...
{"title":"Insights into role of synergistic interplay among collagen type I, collagen type II, and water on the structure and nanomechanics of collagen fibrils in annulus fibrosus: a molecular dynamics study","authors":"Shambo Bhattacharya, Devendra K. Dubey","doi":"10.1080/08927022.2023.2300761","DOIUrl":"https://doi.org/10.1080/08927022.2023.2300761","url":null,"abstract":"Annulus Fibrosus’s (AF) multi-directional load-bearing ability manifests from Nature’s design wherein type I collagen (COL-I) dominates outer AF and type II collagen (COL-II) dominates inner AF wit...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"15 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139411612","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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