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Semi-analytical solution of nonlinear hydromagnetic multiphase flow of highly viscous fluid 高粘性流体非线性流磁多相流的半解析解
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-01-11 DOI: 10.1142/s2737416523400112
M. Nazeer, F. Hussain, M. Turkyilmazoglu, Qasiar Shahzad
{"title":"Semi-analytical solution of nonlinear hydromagnetic multiphase flow of highly viscous fluid","authors":"M. Nazeer, F. Hussain, M. Turkyilmazoglu, Qasiar Shahzad","doi":"10.1142/s2737416523400112","DOIUrl":"https://doi.org/10.1142/s2737416523400112","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41823796","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: 3
Unsteady MHD flow of Casson fluid past vertical surface using Laplace transform solution 用拉普拉斯变换求解卡森流体垂直表面非定常MHD流动
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-01-11 DOI: 10.1142/s2737416523400100
F. Ali, A. Zaib, M. Khalid, B. Hemalatha, T. Padmavathi
{"title":"Unsteady MHD flow of Casson fluid past vertical surface using Laplace transform solution","authors":"F. Ali, A. Zaib, M. Khalid, B. Hemalatha, T. Padmavathi","doi":"10.1142/s2737416523400100","DOIUrl":"https://doi.org/10.1142/s2737416523400100","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46849318","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
In silico Study of Thiourea Derivatives as Potential Epidermal Growth Factor Receptor Inhibitors 硫脲衍生物作为潜在表皮生长因子受体抑制剂的计算机研究
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-01-11 DOI: 10.1142/s2737416523500199
N. Roslan, K. Halim, Noraslinda M. Bunnori, M. Aluwi, K. Kassim, N. Ngah
{"title":"In silico Study of Thiourea Derivatives as Potential Epidermal Growth Factor Receptor Inhibitors","authors":"N. Roslan, K. Halim, Noraslinda M. Bunnori, M. Aluwi, K. Kassim, N. Ngah","doi":"10.1142/s2737416523500199","DOIUrl":"https://doi.org/10.1142/s2737416523500199","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45080024","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
Use of Apatinib as a Bait to Fish Its Unexpected Kinase Targets from the Hepatocellular Carcinoma Druggable Kinome 利用阿帕替尼作为诱饵，从肝细胞癌可用药的Kinome中寻找意想不到的激酶靶点
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-01-06 DOI: 10.1142/s2737416523500187
R. Liu, Lijun Liu
{"title":"Use of Apatinib as a Bait to Fish Its Unexpected Kinase Targets from the Hepatocellular Carcinoma Druggable Kinome","authors":"R. Liu, Lijun Liu","doi":"10.1142/s2737416523500187","DOIUrl":"https://doi.org/10.1142/s2737416523500187","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47670330","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
Computational analysis of the biophysics of mixed convection in blood-based hybrid nanoparticle under Boussinesq Approximation in a transient regime 基于Boussinesq近似的血液基混合纳米颗粒混合对流生物物理计算分析
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-12-23 DOI: 10.1142/s2737416523400094
E. O. Ige, B. Falodun, Daniel Oluwamuyiwa Adebiyi, S. Khan
{"title":"Computational analysis of the biophysics of mixed convection in blood-based hybrid nanoparticle under Boussinesq Approximation in a transient regime","authors":"E. O. Ige, B. Falodun, Daniel Oluwamuyiwa Adebiyi, S. Khan","doi":"10.1142/s2737416523400094","DOIUrl":"https://doi.org/10.1142/s2737416523400094","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45790173","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: 1
Negishi or Suzuki–Miyaura Pd-catalyzed cross-coupling reaction: Which reaction mechanism is ahead for the formation of well-known anticancer drug combretastatin A-4 analogue? 根石或铃木-宫浦Pd催化的交叉偶联反应：形成著名抗癌药物复方他汀A-4类似物的反应机制是什么？
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-12-23 DOI: 10.1142/s2737416523500175
Zeinab Ahmadvand, M. Bayat
{"title":"Negishi or Suzuki–Miyaura Pd-catalyzed cross-coupling reaction: Which reaction mechanism is ahead for the formation of well-known anticancer drug combretastatin A-4 analogue?","authors":"Zeinab Ahmadvand, M. Bayat","doi":"10.1142/s2737416523500175","DOIUrl":"https://doi.org/10.1142/s2737416523500175","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44880438","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
Exploration of Newtonian heating, viscous dissipation effects on MHD mixed convection flow of Williamson fluid against radially stretched penetrable wedge: A numerical study Williamson流体对径向拉伸穿透楔MHD混合对流的牛顿加热、粘性耗散效应的数值研究
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-12-16 DOI: 10.1142/s2737416523400082
M. Hussain, M. Ashraf, Q. A. Ranjha, M. Inc., S. Jahan
{"title":"Exploration of Newtonian heating, viscous dissipation effects on MHD mixed convection flow of Williamson fluid against radially stretched penetrable wedge: A numerical study","authors":"M. Hussain, M. Ashraf, Q. A. Ranjha, M. Inc., S. Jahan","doi":"10.1142/s2737416523400082","DOIUrl":"https://doi.org/10.1142/s2737416523400082","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45364253","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
Structural Insights into the Interactions of Belumosudil with Rho-associated Coiled-coil Containing Protein Kinases 1 and 2 based on Molecular Docking, Molecular Dynamics Simulations, and Free Energy Calculations 基于分子对接、分子动力学模拟和自由能计算的Belumosudil与含Rho相关卷曲螺旋蛋白激酶1和2相互作用的结构见解
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-12-14 DOI: 10.1142/s2737416523500163
Mingsong Shi, Jiang Liu, Su-Hong Fu, Heying Pei, Bin Peng, Y. Wen, Haoche Wei, Xiaoping Zhou, Lijuan Chen, Dingguo Xu
{"title":"Structural Insights into the Interactions of Belumosudil with Rho-associated Coiled-coil Containing Protein Kinases 1 and 2 based on Molecular Docking, Molecular Dynamics Simulations, and Free Energy Calculations","authors":"Mingsong Shi, Jiang Liu, Su-Hong Fu, Heying Pei, Bin Peng, Y. Wen, Haoche Wei, Xiaoping Zhou, Lijuan Chen, Dingguo Xu","doi":"10.1142/s2737416523500163","DOIUrl":"https://doi.org/10.1142/s2737416523500163","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47617497","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: 2
Computational Study on D-π-A-based Metal-Free Donor-Tuned Molecules for Efficient Organic Dye-Sensitized Solar Cells 高效有机染料敏化太阳能电池中D-π基无金属供体调谐分子的计算研究
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-12-09 DOI: 10.1142/s2737416523500151
S. Aadheeswari, P. Anbarasan, A. Arunkumar, M. Shkir
{"title":"Computational Study on D-π-A-based Metal-Free Donor-Tuned Molecules for Efficient Organic Dye-Sensitized Solar Cells","authors":"S. Aadheeswari, P. Anbarasan, A. Arunkumar, M. Shkir","doi":"10.1142/s2737416523500151","DOIUrl":"https://doi.org/10.1142/s2737416523500151","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47114167","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
SARS-CoV-2 main protease inhibitors: Structure-based enhancement to anti-viral pre-clinical GC376 encourages further development SARS-CoV-2主要蛋白酶抑制剂:基于结构的抗病毒临床前GC376增强鼓励进一步开发
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-12-07 DOI: 10.1142/s273741652350014x
Elliot Perry, Simon Chapman, Yaozhong Xu
{"title":"SARS-CoV-2 main protease inhibitors: Structure-based enhancement to anti-viral pre-clinical GC376 encourages further development","authors":"Elliot Perry, Simon Chapman, Yaozhong Xu","doi":"10.1142/s273741652350014x","DOIUrl":"https://doi.org/10.1142/s273741652350014x","url":null,"abstract":"SARS-CoV-2 Main protease (Mpro) is pivotal in viral replication and transcription. Mpro mediates proteolysis of translated products of replicase genes ORF1a and ORF1ab. Surveying pre-clinical trial Mpro inhibitors suggests potential enhanced efficacy for some moieties. Concordant with promising in vitro and in silico data, the protease inhibitor GC376 was chosen as a lead. Modification of GC376 analogues yielded a series of promising Mpro inhibitors. Design optimization identified compound G59i as lead candidate, displaying a binding energy of −10.54kcal/mol for the complex. Robust interactivity was noted between G59i and Mpro. With commendable ADMET characteristics and enhanced potency, further G59i analysis may be advantageous;moreover, identified key Mpro residues could contribute to the design of neotenic inhibitors. [ FROM AUTHOR]","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46563855","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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