Pub Date : 2022-11-25DOI: 10.1142/s2737416523400070
Himanshu Upreti, A. Pandey, Navneet Joshi, O. Makinde
{"title":"Thermodynamics and heat transfer analysis of magnetized Casson hybrid nanofluid flow via a Riga plate with thermal radiation","authors":"Himanshu Upreti, A. Pandey, Navneet Joshi, O. Makinde","doi":"10.1142/s2737416523400070","DOIUrl":"https://doi.org/10.1142/s2737416523400070","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45695908","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 : 2022-11-18DOI: 10.1142/s2737416523500084
Mohammad Yaghoubzad-Maleki, Saba Habibi, Emran Heshmati, Khosrow Khalifeh
{"title":"Bioinformatics and Molecular dynamics studies on the human DISC1 in complex with the Ndel1","authors":"Mohammad Yaghoubzad-Maleki, Saba Habibi, Emran Heshmati, Khosrow Khalifeh","doi":"10.1142/s2737416523500084","DOIUrl":"https://doi.org/10.1142/s2737416523500084","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46731012","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 : 2022-11-18DOI: 10.1142/s2737416523500096
Naima Rafique, Hillia Fatima, Muhammad Ans, K. Ayub, J. Iqbal
{"title":"Alkali and Transition Metal Doped 15-crown-5 with Enhanced Non-linear Optical Response: A DFT Study","authors":"Naima Rafique, Hillia Fatima, Muhammad Ans, K. Ayub, J. Iqbal","doi":"10.1142/s2737416523500096","DOIUrl":"https://doi.org/10.1142/s2737416523500096","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44824234","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 : 2022-11-14DOI: 10.1142/s2737416523500035
Muhammad Shahzeb Khan, Hameed ul Haq, S. Ullah, S. E. Z. Syeda, Muhammad Arshad, Bushra Nasrullah
Terminal units’ modification is an effective strategy for designing efficient un-fused nonfullerene acceptors (UF-NFAs) with enhanced power conversion efficiency (PCE). Nowadays, researchers are focused on designing new UF-NFAs that enhance the PCE of organic solar cells. In this line, efforts are being made to design new UF-NFAs for possible application on organic solar cells (OSCs). By doing terminal unit modification of the Cl-4F molecule, we have designed a new series of UF-NFA (ETPJ-1–ETPJ-4). Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at the B3LYP/6-311G([Formula: see text]) level have been employed for the computation of various geometric and photovoltaic aspects. Energies of highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) with their band gap suggested that ETPJ-1–ETPJ-4 are effective contributors to the design of the efficient active layer of OSCs. Red-shift (near IR) in the absorption spectrum with easy excitation of exciton has been noted in ETPJ-1–ETPJ-4. Enhanced open circuit voltage with high fill factor percentage (FF%) was also noted for designed systems. Further, the PCE values of the ETPJ-1–ETPJ-4 are better than the reference molecule. So, we recommended a novel kind of unfused nonfullerene acceptors (NFAs) with unique S–O noncovalent interaction for possible application in OSCs.
{"title":"Designing of Un-Fused Electron Acceptors with Enhanced Power Conversion Efficiency by Introducing Unique S–O Noncovalent Interaction","authors":"Muhammad Shahzeb Khan, Hameed ul Haq, S. Ullah, S. E. Z. Syeda, Muhammad Arshad, Bushra Nasrullah","doi":"10.1142/s2737416523500035","DOIUrl":"https://doi.org/10.1142/s2737416523500035","url":null,"abstract":"Terminal units’ modification is an effective strategy for designing efficient un-fused nonfullerene acceptors (UF-NFAs) with enhanced power conversion efficiency (PCE). Nowadays, researchers are focused on designing new UF-NFAs that enhance the PCE of organic solar cells. In this line, efforts are being made to design new UF-NFAs for possible application on organic solar cells (OSCs). By doing terminal unit modification of the Cl-4F molecule, we have designed a new series of UF-NFA (ETPJ-1–ETPJ-4). Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at the B3LYP/6-311G([Formula: see text]) level have been employed for the computation of various geometric and photovoltaic aspects. Energies of highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) with their band gap suggested that ETPJ-1–ETPJ-4 are effective contributors to the design of the efficient active layer of OSCs. Red-shift (near IR) in the absorption spectrum with easy excitation of exciton has been noted in ETPJ-1–ETPJ-4. Enhanced open circuit voltage with high fill factor percentage (FF%) was also noted for designed systems. Further, the PCE values of the ETPJ-1–ETPJ-4 are better than the reference molecule. So, we recommended a novel kind of unfused nonfullerene acceptors (NFAs) with unique S–O noncovalent interaction for possible application in OSCs.","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44727030","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 : 2022-10-06DOI: 10.1142/s2737416523500047
Azka Asif, Ghulam Mustafa, Junaid Yaqoob, Muhammad Usman Khan, Mohammed A. Assiri, Muhammad Imran
{"title":"Designing superalkali metals doped sumanene based highly efficient nonlinear optical materials for cutting-edge optoelectronic applications","authors":"Azka Asif, Ghulam Mustafa, Junaid Yaqoob, Muhammad Usman Khan, Mohammed A. Assiri, Muhammad Imran","doi":"10.1142/s2737416523500047","DOIUrl":"https://doi.org/10.1142/s2737416523500047","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48423108","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 : 2022-10-05DOI: 10.1142/s2737416523400057
M. Saleem, F. Haq, A. Ullah, M. Rahman, O. Bafakeeh
{"title":"Numerical investigation of irreversibility in bioconvective flow of Sisko nanofluid with Arrhenius energy","authors":"M. Saleem, F. Haq, A. Ullah, M. Rahman, O. Bafakeeh","doi":"10.1142/s2737416523400057","DOIUrl":"https://doi.org/10.1142/s2737416523400057","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48077772","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 : 2022-09-23DOI: 10.1142/s2737416523500023
P. Murali, Ramanathan Karuppasamy
{"title":"Discovery of novel and potent inhibitors against mutational variants of IDH1 protein for glioma therapy: A Fragment-based approach","authors":"P. Murali, Ramanathan Karuppasamy","doi":"10.1142/s2737416523500023","DOIUrl":"https://doi.org/10.1142/s2737416523500023","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42772272","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 : 2022-09-09DOI: 10.1142/s2737416523500011
S. Kwofie, Daniel Tweneboah Anyimadu, Solomon Aryee, Blessing Asare, Natalie Kokroko, Jeffrey A. Owusu, Afutu Baron, O. Agyapong, L. Mosi, Edwin Kyei-Baffour, Kweku S. Enninful, Clement Agoni, Michael D. Wilson
{"title":"BuDb: A Curated Drug Discovery Database for Buruli Ulcer","authors":"S. Kwofie, Daniel Tweneboah Anyimadu, Solomon Aryee, Blessing Asare, Natalie Kokroko, Jeffrey A. Owusu, Afutu Baron, O. Agyapong, L. Mosi, Edwin Kyei-Baffour, Kweku S. Enninful, Clement Agoni, Michael D. Wilson","doi":"10.1142/s2737416523500011","DOIUrl":"https://doi.org/10.1142/s2737416523500011","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43043110","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 : 2022-09-09DOI: 10.1142/s2737416522500466
F. Olawale, Opeyemi Iwaloye, I. Folorunso, S. Shityakov
{"title":"In silico high throughput screening of ZINC database of natural compounds to identify novel histone deacetylase inhibitors","authors":"F. Olawale, Opeyemi Iwaloye, I. Folorunso, S. Shityakov","doi":"10.1142/s2737416522500466","DOIUrl":"https://doi.org/10.1142/s2737416522500466","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46858333","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 : 2022-09-09DOI: 10.1142/s2737416523400045
S. Mishra, P. Pattnaik, S. Baag, M. M. Bhatti
{"title":"Study of kerosene-Gold-DNA nanoparticles in a magnetized radiative Poiseuille flow with thermo-diffusion impact","authors":"S. Mishra, P. Pattnaik, S. Baag, M. M. Bhatti","doi":"10.1142/s2737416523400045","DOIUrl":"https://doi.org/10.1142/s2737416523400045","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46184304","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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