Pub Date : 2023-07-21DOI: 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}
Pub Date : 2023-07-14DOI: 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}
Pub Date : 2023-06-30DOI: 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}
Pub Date : 2023-06-20DOI: 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}
Pub Date : 2023-06-20DOI: 10.1142/s2737416523500382
S. Mohammad‐Ali‐Nezhad, Samira Rezvani-Ardakani, R. Ghasemi
{"title":"Closed-loop deep brain stimulation using a type of fixed-time sliding mode controller for avoiding epileptiform discharge in a human cortical model","authors":"S. Mohammad‐Ali‐Nezhad, Samira Rezvani-Ardakani, R. Ghasemi","doi":"10.1142/s2737416523500382","DOIUrl":"https://doi.org/10.1142/s2737416523500382","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":"44932735","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 : 2023-06-16DOI: 10.1142/s2737416523500370
Muhammad Adnan, M. Faisal, Riaz Hussain, Muhammad Usman Khan, Junaid Yaqoob, Fakhar Hussain, S. A. Siddique, Umar Farooq, C. Cho, Jongchul Lim
{"title":"Modeling of Conjugated Core-Based Non-Fullerene Acceptor Materials for Organic Photovoltaic Applications","authors":"Muhammad Adnan, M. Faisal, Riaz Hussain, Muhammad Usman Khan, Junaid Yaqoob, Fakhar Hussain, S. A. Siddique, Umar Farooq, C. Cho, Jongchul Lim","doi":"10.1142/s2737416523500370","DOIUrl":"https://doi.org/10.1142/s2737416523500370","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42352617","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 : 2023-06-09DOI: 10.1142/s2737416523500369
D. Panda, B. L. Bhargava
{"title":"Molecular dynamics studies of mixtures of a deep eutectic solvent and cosolvents","authors":"D. Panda, B. L. Bhargava","doi":"10.1142/s2737416523500369","DOIUrl":"https://doi.org/10.1142/s2737416523500369","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42901111","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 : 2023-06-02DOI: 10.1142/s2737416523420036
A. R. Ayub, Umer Yaqoob, Sidra Rafiq, Salba Arshad, Muhammad Umar Dad, Haiyang Li
{"title":"A DFT study of bridge-driven engineering of non-fullerene based acceptors for efficacious organic solar cell applications","authors":"A. R. Ayub, Umer Yaqoob, Sidra Rafiq, Salba Arshad, Muhammad Umar Dad, Haiyang Li","doi":"10.1142/s2737416523420036","DOIUrl":"https://doi.org/10.1142/s2737416523420036","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48464391","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 : 2023-05-26DOI: 10.1142/s2737416523500357
R. Bhandare, N. Helina, A. Subramani, Ramalakshmi Natarajan, Suraj N. Mali, A. Shaik
{"title":"In Silico Studies, Design and Synthesis of Novel Fused Pyrimidine Derivatives as A DNA Gyrase Inhibitor and Antibacterial Activity Against Quinolone Resistant Escherichia Coli","authors":"R. Bhandare, N. Helina, A. Subramani, Ramalakshmi Natarajan, Suraj N. Mali, A. Shaik","doi":"10.1142/s2737416523500357","DOIUrl":"https://doi.org/10.1142/s2737416523500357","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42275963","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 : 2023-05-26DOI: 10.1142/s2737416523420024
A. R. Chaudhry, Yahia A. H. Obaidat, S. Muhammad, Saifedin Y. DaifAllah, B. Ul Haq
{"title":"Computational insight into electronic, optical and photophysical properties of small compounds for solar cell applications","authors":"A. R. Chaudhry, Yahia A. H. Obaidat, S. Muhammad, Saifedin Y. DaifAllah, B. Ul Haq","doi":"10.1142/s2737416523420024","DOIUrl":"https://doi.org/10.1142/s2737416523420024","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":"1 1","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"63853746","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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