发布求助
文献互助 智能选刊 最新文献

Molecular Simulation最新文献

筛选
英文 中文
Effects of fused thiophene Π-bridge on the electronic and optical properties of modified theaflavin natural dye 熔融噻吩Π桥对改性茶黄素天然染料的电子和光学特性的影响
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-02-17 DOI: 10.1080/08927022.2024.2316372
Syafri, Faozan Ahmad, Aditya Wibawa Sakti, Permono A. Putro, Alvius Tinambunan, Husin Alatas
{"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}
引用次数: 0
A comparative Monte Carlo simulation of HDPE synthesis with bimodal molecular weight distribution: evaluating slurry and solution processes using dual-site metallocene catalyst 具有双峰分子量分布的高密度聚乙烯合成的蒙特卡罗比较模拟：评估使用双位茂金属催化剂的浆料和溶液工艺
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-02-15 DOI: 10.1080/08927022.2024.2316937
Ramin Bairami Habashi, Mohammad Najafi, Reza Zarghami
{"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}
引用次数: 0
Carbon structural evolution and interfacial reaction mechanism investigation of the green anode in kneading and baking via ReaxFF-MD and force-biased Monte Carlo 通过 ReaxFF-MD 和基于力的蒙特卡洛研究捏合和烘烤过程中绿色负极的碳结构演变和界面反应机理
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-02-15 DOI: 10.1080/08927022.2024.2308686
Xiaoshuang Gan, Zhen Yao, Zihan You, Shangyuan Wu, Ye Wan, Qifan Zhong
{"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}
引用次数: 0
Influence of metal oxides on circumcorannulene for the design of new push-pull corannulene models: applications in nano-electronics, optoelectronics and non-linear optics 金属氧化物对设计新型推拉茱萸模型的环茱萸的影响：在纳米电子学、光电子学和非线性光学中的应用
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-02-15 DOI: 10.1080/08927022.2024.2316072
Barnabas Aloumko, Crevain Souop Tala Foadin, Sali Mohammadou, Fridolin Tchangnwa Nya, Geh Wilson Ejuh
{"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}
引用次数: 0
Photomodulated phase-separation kinetics in block copolymer melts: a DPD simulation study 嵌段共聚物熔体中的光调节相分离动力学：DPD 模拟研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-02-14 DOI: 10.1080/08927022.2024.2316819
Avinash Chauhan, Ashish Kumar Singh, Awaneesh Singh
{"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}
引用次数: 0
Comparison of the effect of fluorinated aliphatic and aromatic amino acids on stability at a solvent-exposed position of a globular protein 比较含氟脂肪族氨基酸和芳香族氨基酸对球状蛋白质溶剂暴露位置稳定性的影响
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-02-10 DOI: 10.1080/08927022.2024.2312141
Kyung-Hoon Lee, Krzysztof Kuczera
{"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}
引用次数: 0
Quantum mechanical analysis of halogen-based ionic liquid crystal [C12MIM.X(where X = Cl, Br)] molecules 卤基离子液晶 [C12MIM.X（其中 X = Cl、Br）] 分子的量子力学分析
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-01-31 DOI: 10.1080/08927022.2024.2307521
Varsha Gautam, Shivani Chaudhary, Jitendra Kumar, Devendra Singh, Devesh Kumar
{"title":"Quantum mechanical analysis of halogen-based ionic liquid crystal [C12MIM.X(where X = Cl, Br)] molecules","authors":"Varsha Gautam, Shivani Chaudhary, Jitendra Kumar, Devendra Singh, Devesh Kumar","doi":"10.1080/08927022.2024.2307521","DOIUrl":"https://doi.org/10.1080/08927022.2024.2307521","url":null,"abstract":"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...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"29 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139757905","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
Cerebroprotective effects of khellin: validation through computational studies in a bilateral common carotid artery occlusion/reperfusion (BCCAO/R) model 黄芩苷的脑保护作用：在双侧颈总动脉闭塞/再灌注（BCCAO/R）模型中通过计算研究进行验证
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-01-25 DOI: 10.1080/08927022.2024.2307530
Chakravarthi Guntupalli, Mounica Ponugoti, D. S. N. B. K. Prasanth, Narender Malothu
{"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}
引用次数: 0
Pharmacophore-based computational study on inhibitor of TMPRSS6 as hepcidin modulator in an iron overload of beta-thalassaemia 基于药理的计算研究：TMPRSS6 抑制剂作为血红素调节剂在β-地中海贫血症铁超载中的应用
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-01-17 DOI: 10.1080/08927022.2024.2302022
Piyush Kumar Yadav, Suchitra Singh, Ajay Kumar Singh
{"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}
引用次数: 0
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 洞察 I 型胶原、II 型胶原和水之间的协同作用对环状纤维中胶原纤维的结构和纳米力学的影响：分子动力学研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-01-09 DOI: 10.1080/08927022.2023.2300761
Shambo Bhattacharya, Devendra K. Dubey
{"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}
引用次数: 0
首页 上一页 下一页 尾页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：481959085
Book学术官方微信