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Synthesis, Characterization and Calculations of Linear and Nonlinear Optical Properties of Acrylonitrile Substituted Spirocyclotriphosphazene Derivatives 丙烯腈取代螺环三磷腈衍生物的合成、表征及线性和非线性光学性质的计算
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-18 DOI: 10.1142/s2737416523420103
Furkan Ozen
{"title":"Synthesis, Characterization and Calculations of Linear and Nonlinear Optical Properties of Acrylonitrile Substituted Spirocyclotriphosphazene Derivatives","authors":"Furkan Ozen","doi":"10.1142/s2737416523420103","DOIUrl":"https://doi.org/10.1142/s2737416523420103","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46789517","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 molecular mechanism of nicotine addiction based on network pharmacology and molecular docking strategy 基于网络药理学和分子对接策略的尼古丁成瘾分子机制研究
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-18 DOI: 10.1142/s2737416523500497
Sen Zhang, Yuhang Zhao, Zewen Chang
{"title":"Insights into molecular mechanism of nicotine addiction based on network pharmacology and molecular docking strategy","authors":"Sen Zhang, Yuhang Zhao, Zewen Chang","doi":"10.1142/s2737416523500497","DOIUrl":"https://doi.org/10.1142/s2737416523500497","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46807582","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
The role of Quadratic-linearly Radiating Heat Source with Carreau Nanofluid and Exponential Space Dependent Past a Cone and a Wedge: A Medical Engineering Application and Renewable Energy 二次线性辐射热源的作用与卡罗纳米流体和指数空间依赖于锥形和楔形:一个医学工程应用和可再生能源
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-10 DOI: 10.1142/s2737416523420073
F. Mebarek‐Oudina, G. Dharmaiah, K. Balamurugan, A. I. Ismail, Hemlata Saxena
{"title":"The role of Quadratic-linearly Radiating Heat Source with Carreau Nanofluid and Exponential Space Dependent Past a Cone and a Wedge: A Medical Engineering Application and Renewable Energy","authors":"F. Mebarek‐Oudina, G. Dharmaiah, K. Balamurugan, A. I. Ismail, Hemlata Saxena","doi":"10.1142/s2737416523420073","DOIUrl":"https://doi.org/10.1142/s2737416523420073","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44357920","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
Insight with crystallization, quantum computation, hirshfeld, ELF/LOL and molecular docking of syringic acid nicotinamide cocrystal as potent Mycobacterium tuberculosis inhibitor 结晶、量子计算、hirshfeld、ELF/LOL和分子对接研究丁香酸烟酰胺共晶作为有效的结核分枝杆菌抑制剂
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-10 DOI: 10.1142/s2737416523500461
Azar Zochedh, Athimoolam Shunmuganarayanan, Asath Bahadur Sultan
{"title":"Insight with crystallization, quantum computation, hirshfeld, ELF/LOL and molecular docking of syringic acid nicotinamide cocrystal as potent Mycobacterium tuberculosis inhibitor","authors":"Azar Zochedh, Athimoolam Shunmuganarayanan, Asath Bahadur Sultan","doi":"10.1142/s2737416523500461","DOIUrl":"https://doi.org/10.1142/s2737416523500461","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43087929","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
Entropy generation analysis on MHD of Ag+Cu/Blood tangent hyperbolic hybrid nanofluid flow over a porous plate 银+铜/血正切双曲混合纳米流体在多孔板上流动的熵产分析
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-10 DOI: 10.1142/s2737416523500473
S. Reddy, Gunisetty Ramasekhar, S. Suneetha, Shaik Jakeer
{"title":"Entropy generation analysis on MHD of Ag+Cu/Blood tangent hyperbolic hybrid nanofluid flow over a porous plate","authors":"S. Reddy, Gunisetty Ramasekhar, S. Suneetha, Shaik Jakeer","doi":"10.1142/s2737416523500473","DOIUrl":"https://doi.org/10.1142/s2737416523500473","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48841644","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
An approach towards low energy loss by end-capped modification of A2-D-A1-D-A2 type molecules for tuning the photovoltaic properties of organic solar cells 对A2-D-A1-D-A2型分子进行端盖修饰以调节有机太阳能电池的光伏性能，从而实现低能量损失
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-10 DOI: 10.1142/s2737416523420085
Ramsha Ali, Sidra Nadeem, R. Khera, A. AlObaid, I. Warad, Mahmoud A. A. Ibrahim, Muhammad Waqas
{"title":"An approach towards low energy loss by end-capped modification of A2-D-A1-D-A2 type molecules for tuning the photovoltaic properties of organic solar cells","authors":"Ramsha Ali, Sidra Nadeem, R. Khera, A. AlObaid, I. Warad, Mahmoud A. A. Ibrahim, Muhammad Waqas","doi":"10.1142/s2737416523420085","DOIUrl":"https://doi.org/10.1142/s2737416523420085","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43240440","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
Dynamic behavior and ligand binding properties of the wild type Deoxycytidine kinase and its characterized gemcitabine-resistant variant: A bioinformatics and computational study 野生型脱氧胞苷激酶及其抗吉西他滨变异的动态行为和配体结合特性:生物信息学和计算研究
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-10 DOI: 10.1142/s2737416523500485
Yasmin Rahmati, Khosrow Khalifeh, Emran Heshmati
{"title":"Dynamic behavior and ligand binding properties of the wild type Deoxycytidine kinase and its characterized gemcitabine-resistant variant: A bioinformatics and computational study","authors":"Yasmin Rahmati, Khosrow Khalifeh, Emran Heshmati","doi":"10.1142/s2737416523500485","DOIUrl":"https://doi.org/10.1142/s2737416523500485","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46989722","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
Effect of π-bridge in D–π–A architecture and Adsorption of Phenothiazine Dyes on TiO2 Nanocrystalline for Dye-Sensitized Solar Cells: A DFT Approach D -π-A结构中π桥的影响及吩噻嗪染料在染料敏化太阳能电池中对TiO2纳米晶的吸附:DFT方法
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-04 DOI: 10.1142/s2737416523420061
Vipin Kumar, Prabhakar Chetti
{"title":"Effect of π-bridge in D–π–A architecture and Adsorption of Phenothiazine Dyes on TiO2 Nanocrystalline for Dye-Sensitized Solar Cells: A DFT Approach","authors":"Vipin Kumar, Prabhakar Chetti","doi":"10.1142/s2737416523420061","DOIUrl":"https://doi.org/10.1142/s2737416523420061","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43017183","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 analysis of phytocompounds from Aegle marmelos against potential targets of irritable bowel syndrome Aegle狨植物化合物对抗肠易激综合征潜在靶点的计算机分析
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-04 DOI: 10.1142/s273741652350045x
Gopikrishna Gopakumar, Bhavani Ramesh, Drose Ignatious Shane Michaelson, P. Pavadai, Selvaraj Kunjiappan, Shanmugampillai Jeyarajaguru Kabilan
{"title":"In silico analysis of phytocompounds from Aegle marmelos against potential targets of irritable bowel syndrome","authors":"Gopikrishna Gopakumar, Bhavani Ramesh, Drose Ignatious Shane Michaelson, P. Pavadai, Selvaraj Kunjiappan, Shanmugampillai Jeyarajaguru Kabilan","doi":"10.1142/s273741652350045x","DOIUrl":"https://doi.org/10.1142/s273741652350045x","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49600789","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
Persistent topological Laplacian analysis of SARS-CoV-2 variants. 严重急性呼吸系统综合征冠状病毒2型变异株的持久拓扑拉普拉斯分析。
IF 2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-01 Epub Date: 2023-06-08 DOI: 10.1142/s2737416523500278
Xiaoqi Wei, Jiahui Chen, Guo-Wei Wei
{"title":"Persistent topological Laplacian analysis of SARS-CoV-2 variants.","authors":"Xiaoqi Wei, Jiahui Chen, Guo-Wei Wei","doi":"10.1142/s2737416523500278","DOIUrl":"10.1142/s2737416523500278","url":null,"abstract":"<p><p>Topological data analysis (TDA) is an emerging field in mathematics and data science. Its central technique, persistent homology, has had tremendous success in many science and engineering disciplines. However, persistent homology has limitations, including its inability to handle heterogeneous information, such as multiple types of geometric objects; being qualitative rather than quantitative, e.g., counting a 5-member ring the same as a 6-member ring, and a failure to describe non-topological changes, such as homotopic changes in protein-protein binding. Persistent topological Laplacians (PTLs), such as persistent Laplacian and persistent sheaf Laplacian, were proposed to overcome the limitations of persistent homology. In this work, we examine the modeling and analysis power of PTLs in the study of the protein structures of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike receptor binding domain (RBD). First, we employ PTLs to study how the RBD mutation-induced structural changes of RBD-angiotensin-converting enzyme 2 (ACE2) binding complexes are captured in the changes of spectra of the PTLs among SARS-CoV-2 variants. Additionally, we use PTLs to analyze the binding of RBD and ACE2-induced structural changes of various SARS-CoV-2 variants. Finally, we explore the impacts of computationally generated RBD structures on a topological deep learning paradigm and predictions of deep mutational scanning datasets for the SARS-CoV-2 Omicron BA.2 variant. Our results indicate that PTLs have advantages over persistent homology in analyzing protein structural changes and provide a powerful new TDA tool for data science.</p>","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":"22 5","pages":"569-587"},"PeriodicalIF":2.0,"publicationDate":"2023-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10569362/pdf/nihms-1888545.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41202808","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}
引用次数: 0
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