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PKAD-2: New entries and expansion of functionalities of the database of experimentally measured pKa's of proteins. PKAD-2：蛋白质实验测量 pKa 数据库的新条目和功能扩展。
IF 4.6 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-01 Epub Date: 2023-04-25 DOI: 10.1142/s2737416523500230
Nicolas Ancona, Ananta Bastola, Emil Alexov
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引用次数: 0
Synthesis, Characterization, Density Functional Theory, Monte Carlo, and Molecular Dynamics Simulations of [NI(II)(TPY)2] Metal Organic Framework and Congo Red Dye Application [NI(II)(TPY)2]金属有机骨架的合成、表征、密度泛函理论、蒙特卡罗和分子动力学模拟及刚果红染料的应用
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-07-28 DOI: 10.1142/s2737416523500448
M. D. Olawale, E. Akintemi, N. Ojo, A. Isaac, H. Su, J. Obaleye
{"title":"Synthesis, Characterization, Density Functional Theory, Monte Carlo, and Molecular Dynamics Simulations of [NI(II)(TPY)2] Metal Organic Framework and Congo Red Dye Application","authors":"M. D. Olawale, E. Akintemi, N. Ojo, A. Isaac, H. Su, J. Obaleye","doi":"10.1142/s2737416523500448","DOIUrl":"https://doi.org/10.1142/s2737416523500448","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48736938","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
Fine-Tuning of the Electronic and Optical Properties of Dodecabenzocoronene through Boron and Nitrogen Doping: A DFT Insight 硼和氮掺杂对十二苯二溴烯电子和光学性质的微调:一个DFT的见解
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-07-28 DOI: 10.1142/s273741652342005x
S. Sarfaraz, Ahmed Lakhani, Riaz Hussain, K. Ayub
{"title":"Fine-Tuning of the Electronic and Optical Properties of Dodecabenzocoronene through Boron and Nitrogen Doping: A DFT Insight","authors":"S. Sarfaraz, Ahmed Lakhani, Riaz Hussain, K. Ayub","doi":"10.1142/s273741652342005x","DOIUrl":"https://doi.org/10.1142/s273741652342005x","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47754378","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
Erratum: Designing Potential Inhibitors of SARS-CoV-2 Mpro Using Deep Learning and Steered Molecular Dynamic Simulations 利用深度学习和定向分子动力学模拟设计SARS-CoV-2 Mpro的潜在抑制剂
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-07-25 DOI: 10.1142/s2737416523920023
N. M. Tam, L. Tran, Q. Vo, Minh Quan Pham, H. Phung
{"title":"Erratum: Designing Potential Inhibitors of SARS-CoV-2 Mpro Using Deep Learning and Steered Molecular Dynamic Simulations","authors":"N. M. Tam, L. Tran, Q. Vo, Minh Quan Pham, H. Phung","doi":"10.1142/s2737416523920023","DOIUrl":"https://doi.org/10.1142/s2737416523920023","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44424341","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 Multi-target Study of Natural Compounds in Preventing Neurodegenerative Disease Progression: A Computational Modeling Study 预防神经退行性疾病进展的天然化合物的多靶点研究:计算模型研究
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-07-21 DOI: 10.1142/s2737416523500436
Yuri Alves de Oliveira Só, MonicaA. Silva, A. S. Kiametis, C. Sette, M. L. Pereira Júnior, L. A. R. Júnior, R. Gargano
{"title":"A Multi-target Study of Natural Compounds in Preventing Neurodegenerative Disease Progression: A Computational Modeling Study","authors":"Yuri Alves de Oliveira Só, MonicaA. Silva, A. S. Kiametis, C. Sette, M. L. Pereira Júnior, L. A. R. Júnior, R. Gargano","doi":"10.1142/s2737416523500436","DOIUrl":"https://doi.org/10.1142/s2737416523500436","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45909266","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 velocity slip and viscous dissipation on MHD heat transfer Fe3O4 - Ethylene Glycol Nanofluid flow over a shrinking sheet with thermal radiation 速度滑移和粘性耗散对热辐射收缩板上Fe3O4-乙二醇纳米流体MHD传热的影响
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-07-21 DOI: 10.1142/s2737416523500424
Y. Dharmendar Reddy, I. Mangamma
{"title":"Influence of velocity slip and viscous dissipation on MHD heat transfer Fe3O4 - Ethylene Glycol Nanofluid flow over a shrinking sheet with thermal radiation","authors":"Y. Dharmendar Reddy, I. Mangamma","doi":"10.1142/s2737416523500424","DOIUrl":"https://doi.org/10.1142/s2737416523500424","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48329201","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 DFT study on the impact of saturated and conjugated side chains on the optoelectronic performance of Y-series non-fullerene acceptors 饱和和共轭侧链对Y系列非富勒烯受体光电性能影响的DFT研究
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-07-21 DOI: 10.1142/s2737416523420048
Fareeda Kalsoom, Umer Farooq, M. Salman, Riaz Hussain
{"title":"A DFT study on the impact of saturated and conjugated side chains on the optoelectronic performance of Y-series non-fullerene acceptors","authors":"Fareeda Kalsoom, Umer Farooq, M. Salman, Riaz Hussain","doi":"10.1142/s2737416523420048","DOIUrl":"https://doi.org/10.1142/s2737416523420048","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":"1 1","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41337638","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
Synthesis, In Silico, In Vitro and DFT Assessments of Substituted Imidazopyridine Derivatives as Potential Antimalarials Targeting Hemoglobin Degradation Pathway 取代咪唑吡啶衍生物作为靶向血红蛋白降解途径的潜在抗疟药物的合成、硅、体外和DFT评价
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-07-14 DOI: 10.1142/s2737416523500412
Oberdan Oliveira Ferreira, Suraj N. Mali, Bhagwat Jadhav, Samir Chtita, A. Kuznetsov, R. Bhandare, A. Shaik, Farhan Siddique, Akshay Yadav, Chin‐Hung Lai, J. Cruz, E. H. de Aguiar Andrade, S. Arvindekar, R. Jawarkar, M. D. de Oliveira
{"title":"Synthesis, In Silico, In Vitro and DFT Assessments of Substituted Imidazopyridine Derivatives as Potential Antimalarials Targeting Hemoglobin Degradation Pathway","authors":"Oberdan Oliveira Ferreira, Suraj N. Mali, Bhagwat Jadhav, Samir Chtita, A. Kuznetsov, R. Bhandare, A. Shaik, Farhan Siddique, Akshay Yadav, Chin‐Hung Lai, J. Cruz, E. H. de Aguiar Andrade, S. Arvindekar, R. Jawarkar, M. D. de Oliveira","doi":"10.1142/s2737416523500412","DOIUrl":"https://doi.org/10.1142/s2737416523500412","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45908851","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
Electronic and NLO Performances of Benzohydrazide Derivatives: DFT Investigation and (RDG, AIM) Analysis 苯并肼衍生物的电子和NLO性能:DFT研究和(RDG, AIM)分析
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-06-30 DOI: 10.1142/s2737416523500400
N. Benhalima, B. Doumi, Oumria Kourat, Fatima Yahia Cherif, Nour El houda Daho, A. Chouaih, A. Sayede
{"title":"Electronic and NLO Performances of Benzohydrazide Derivatives: DFT Investigation and (RDG, AIM) Analysis","authors":"N. Benhalima, B. Doumi, Oumria Kourat, Fatima Yahia Cherif, Nour El houda Daho, A. Chouaih, A. Sayede","doi":"10.1142/s2737416523500400","DOIUrl":"https://doi.org/10.1142/s2737416523500400","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44790497","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 and Rational Design of N-substituting Perturbation on the Affinity and Specificity of Pediatric Fyn SH3–Peptoid Interaction n -取代扰动对儿童Fyn SH3-Peptoid相互作用亲和力和特异性的计算分析和合理设计
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-06-20 DOI: 10.1142/s2737416523500394
Qin Liu, Jie Wang, Lin Shi, Xiang Shao
{"title":"Computational Analysis and Rational Design of N-substituting Perturbation on the Affinity and Specificity of Pediatric Fyn SH3–Peptoid Interaction","authors":"Qin Liu, Jie Wang, Lin Shi, Xiang Shao","doi":"10.1142/s2737416523500394","DOIUrl":"https://doi.org/10.1142/s2737416523500394","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44854465","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
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