Pub Date : 2024-07-24DOI: 10.1080/08927022.2024.2378833
Fatin Filzah Nur Abdul Kadir, Muhamad Alif Che Nordin, Ahmad Naqib Shuid, Mohammad Tasyriq Che Omar
In cancer immunotherapy, the design and optimisation of bispecific antibodies hold great promise. Bispecific T-cell engager (BiTE) antibodies targeting CD3 and CD117/c-kit have shown significant po...
在癌症免疫疗法中，双特异性抗体的设计和优化大有可为。以 CD3 和 CD117/c-kit 为靶点的双特异性 T 细胞诱导体（BiTE）抗体已显示出显著的疗效。
{"title":"Modified heated CGMD simulations for discovering stable docked conformations of BiTE antibody against CD3 and CD117/c-kit","authors":"Fatin Filzah Nur Abdul Kadir, Muhamad Alif Che Nordin, Ahmad Naqib Shuid, Mohammad Tasyriq Che Omar","doi":"10.1080/08927022.2024.2378833","DOIUrl":"https://doi.org/10.1080/08927022.2024.2378833","url":null,"abstract":"In cancer immunotherapy, the design and optimisation of bispecific antibodies hold great promise. Bispecific T-cell engager (BiTE) antibodies targeting CD3 and CD117/c-kit have shown significant po...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141785706","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 study of nano-scratching under water lubrication is helpful to understand the role of lubrication mechanism in the machining of single crystal γ-TiAl alloy. In this paper, through the comparati...
{"title":"Effect of aqueous layer thickness on nano-scratching of single-crystal γ-TiAl alloys","authors":"Hui Cao, Qianqian Huang, Hanzong Xu, Baocheng Zhou, Wenke Chen, Mianlai Yu, Ruicheng Feng","doi":"10.1080/08927022.2024.2380753","DOIUrl":"https://doi.org/10.1080/08927022.2024.2380753","url":null,"abstract":"The study of nano-scratching under water lubrication is helpful to understand the role of lubrication mechanism in the machining of single crystal γ-TiAl alloy. In this paper, through the comparati...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141777137","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 : 2024-07-16DOI: 10.1080/08927022.2024.2375743
Zhecheng Zhang, Chaosi Liu, Deng Qigen, Li Shuai, Mengmeng Yao
{"title":"Experimental and simulation study on the thermal decomposition of Xishan coal and the pyrolysis of coal with Na\u0000 2\u0000 SO\u0000 4","authors":"Zhecheng Zhang, Chaosi Liu, Deng Qigen, Li Shuai, Mengmeng Yao","doi":"10.1080/08927022.2024.2375743","DOIUrl":"https://doi.org/10.1080/08927022.2024.2375743","url":null,"abstract":"","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141641984","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 : 2024-07-12DOI: 10.1080/08927022.2024.2368712
M. Tchatchouang, C. Mbiba, C. Nkem, L. O. Owono, M. Nsangou, O. Motapon
{"title":"Electronic structure and spectroscopic properties of some low-lying electronic states of neutral and ionic species CN and CN\u0000 −","authors":"M. Tchatchouang, C. Mbiba, C. Nkem, L. O. Owono, M. Nsangou, O. Motapon","doi":"10.1080/08927022.2024.2368712","DOIUrl":"https://doi.org/10.1080/08927022.2024.2368712","url":null,"abstract":"","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141654561","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 : 2024-07-08DOI: 10.1080/08927022.2024.2361707
Min Liu, Kui Hu, Deqian Zheng, Jiawang Zhou, Yajun Lv, Ruixin Hu
The effect of moisture on the adhesion strength at the asphalt and recycled concrete aggregate (RCA) interface plays an important role in the durability performance of asphalt pavements. In this st...
{"title":"The effect of moisture on the adhesion properties at the interface between asphalt and recycled aggregates","authors":"Min Liu, Kui Hu, Deqian Zheng, Jiawang Zhou, Yajun Lv, Ruixin Hu","doi":"10.1080/08927022.2024.2361707","DOIUrl":"https://doi.org/10.1080/08927022.2024.2361707","url":null,"abstract":"The effect of moisture on the adhesion strength at the asphalt and recycled concrete aggregate (RCA) interface plays an important role in the durability performance of asphalt pavements. In this st...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141585714","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 : 2024-07-03DOI: 10.1080/08927022.2024.2369709
Rahim Moghadasi, M. Ghorbanzadeh Ahangari, Majid Ramzali, M. Hassani Niaki
{"title":"Mechanical and electronic behaviour of TMDC nanotubes and monolayers: molecular simulations","authors":"Rahim Moghadasi, M. Ghorbanzadeh Ahangari, Majid Ramzali, M. Hassani Niaki","doi":"10.1080/08927022.2024.2369709","DOIUrl":"https://doi.org/10.1080/08927022.2024.2369709","url":null,"abstract":"","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141684190","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 : 2024-07-03DOI: 10.1080/08927022.2024.2369710
Arman Salehi, Nima Ghaderiazar, Samrand Rash-Ahmadi
{"title":"Investigation of thermal conductivity and mechanical properties in multi-layer of graphene and graphene oxide: a molecular dynamics study","authors":"Arman Salehi, Nima Ghaderiazar, Samrand Rash-Ahmadi","doi":"10.1080/08927022.2024.2369710","DOIUrl":"https://doi.org/10.1080/08927022.2024.2369710","url":null,"abstract":"","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141682760","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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