Pub Date : 2024-09-12DOI: 10.1080/08927022.2024.2400326
Ashita Sood, Mahesh Kulharia
Viral illnesses frequently cause excessive inflammation in the body, which adds to the severity of symptoms and problems. Understanding and regulating this inflammatory response is critical for suc...
{"title":"Exploring the anti-inflammatory potential of phytochemicals against STING::TBK1 pathway","authors":"Ashita Sood, Mahesh Kulharia","doi":"10.1080/08927022.2024.2400326","DOIUrl":"https://doi.org/10.1080/08927022.2024.2400326","url":null,"abstract":"Viral illnesses frequently cause excessive inflammation in the body, which adds to the severity of symptoms and problems. Understanding and regulating this inflammatory response is critical for suc...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142264981","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 : 2024-09-09DOI: 10.1080/08927022.2024.2397463
Mamta Pal, Anushree Maurya, Raj Shukla, Zohra Siddiqui, Shilendra Kumar Pathak, Ruchi Srivastava, Vikas K. Shukla, Onkar Prasad, Leena Sinha
An in-depth investigation was undertaken to explore the ground-state molecular and electronic structure of Dimethyl 5-hydroxybenzene-1,3-dicarboxylate (D5HD). The potential energy scan of D5HD at v...
{"title":"A comprehensive analysis of the spectroscopic and drug-like properties of dimethyl 5-hydroxybenzene-1,3-dicarboxylate: insights from DFT and MD simulations","authors":"Mamta Pal, Anushree Maurya, Raj Shukla, Zohra Siddiqui, Shilendra Kumar Pathak, Ruchi Srivastava, Vikas K. Shukla, Onkar Prasad, Leena Sinha","doi":"10.1080/08927022.2024.2397463","DOIUrl":"https://doi.org/10.1080/08927022.2024.2397463","url":null,"abstract":"An in-depth investigation was undertaken to explore the ground-state molecular and electronic structure of Dimethyl 5-hydroxybenzene-1,3-dicarboxylate (D5HD). The potential energy scan of D5HD at v...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142264984","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 : 2024-09-04DOI: 10.1080/08927022.2024.2397466
Yu Wu, Chang Guo, Rongshan Nie, Xiangliang Zhang, Yuxin Ye, Xiaoyu Liang
To investigate the oxygen adsorption characteristics of coal with different moisture contents, a molecular model of bituminous coal from Datong coalfield was constructed based on 13C-NMR and XPS an...
为研究不同水分含量煤炭的吸附氧特性，基于13C-NMR和XPS构建了大同煤田烟煤的分子模型。
{"title":"Molecular model construction of bituminous coal and its oxygen adsorption characteristics under different moisture conditions","authors":"Yu Wu, Chang Guo, Rongshan Nie, Xiangliang Zhang, Yuxin Ye, Xiaoyu Liang","doi":"10.1080/08927022.2024.2397466","DOIUrl":"https://doi.org/10.1080/08927022.2024.2397466","url":null,"abstract":"To investigate the oxygen adsorption characteristics of coal with different moisture contents, a molecular model of bituminous coal from Datong coalfield was constructed based on 13C-NMR and XPS an...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219130","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 : 2024-08-30DOI: 10.1080/08927022.2024.2396088
Michael Fischer
Several recent molecular simulation studies proposed the gallophosphate zeotype cloverite, or cloverite-type materials, as promising adsorbents for the removal of various contaminants from water. T...
{"title":"The gallophosphate cloverite – A promising adsorbent for environmental remediation … ?*","authors":"Michael Fischer","doi":"10.1080/08927022.2024.2396088","DOIUrl":"https://doi.org/10.1080/08927022.2024.2396088","url":null,"abstract":"Several recent molecular simulation studies proposed the gallophosphate zeotype cloverite, or cloverite-type materials, as promising adsorbents for the removal of various contaminants from water. T...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219079","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 : 2024-08-30DOI: 10.1080/08927022.2024.2395569
Tuǧçe Gökdemir, Yeliz Gurdal
Molecular hydrogen (H2) is a renewable energy carrier, however, its practical applications are limited due to the challenges of developing safe and efficient H2 storage devices. Metal Organic Frame...
{"title":"Theoretical investigation of mixed-metal metal-organic frameworks as H2 adsorbents: insights from GCMC and DFT simulations","authors":"Tuǧçe Gökdemir, Yeliz Gurdal","doi":"10.1080/08927022.2024.2395569","DOIUrl":"https://doi.org/10.1080/08927022.2024.2395569","url":null,"abstract":"Molecular hydrogen (H2) is a renewable energy carrier, however, its practical applications are limited due to the challenges of developing safe and efficient H2 storage devices. Metal Organic Frame...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219134","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 : 2024-08-26DOI: 10.1080/08927022.2024.2391940
Mario Pérez-Álvarez, Francisco Javier Sánchez-Ruíz, Héctor Domínguez, Luis Vicente-Hinestroza, Javier Illescas, Sonia Martínez-Gallegos
In this work, a composite material between chitosan and silver oxide nanoparticles (Ag2NPs) was developed. The universal force field option in the Materials Studio® software was applied to the mode...
{"title":"Molecular dynamics model quantum field for prediction of the interaction between chitosan–silver nanoparticles","authors":"Mario Pérez-Álvarez, Francisco Javier Sánchez-Ruíz, Héctor Domínguez, Luis Vicente-Hinestroza, Javier Illescas, Sonia Martínez-Gallegos","doi":"10.1080/08927022.2024.2391940","DOIUrl":"https://doi.org/10.1080/08927022.2024.2391940","url":null,"abstract":"In this work, a composite material between chitosan and silver oxide nanoparticles (Ag2NPs) was developed. The universal force field option in the Materials Studio® software was applied to the mode...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219131","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 : 2024-08-23DOI: 10.1080/08927022.2024.2388788
Deepak Kumar, Bhanuman Barman
This study explores the coupled effects of pressure-driven and electroosmotic flows in a soft nanochannel filled with non-Newtonian ionised liquid, where the inner walls are coated with a polymer l...
{"title":"Combined electroosmotic and pressure driven flow through soft nanochannel grafted with partially ion-penetrable polyelectrolyte layers","authors":"Deepak Kumar, Bhanuman Barman","doi":"10.1080/08927022.2024.2388788","DOIUrl":"https://doi.org/10.1080/08927022.2024.2388788","url":null,"abstract":"This study explores the coupled effects of pressure-driven and electroosmotic flows in a soft nanochannel filled with non-Newtonian ionised liquid, where the inner walls are coated with a polymer l...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219132","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 : 2024-08-22DOI: 10.1080/08927022.2024.2390948
Harshita Srivastava, Ambrish Kumar Srivastava
We designed novel alkalides such as FLi2-M-OLi3 and FLi2-M-NLi4 (M = Li, Na, K), along with OLi3-M-NLi4 (M = Li, Na) by interacting alkali metal atoms with heterogeneous superalkali clusters in ani...
{"title":"Engineering novel alkalides with superalkali clusters: Ab initio insights into nonlinear optical responses","authors":"Harshita Srivastava, Ambrish Kumar Srivastava","doi":"10.1080/08927022.2024.2390948","DOIUrl":"https://doi.org/10.1080/08927022.2024.2390948","url":null,"abstract":"We designed novel alkalides such as FLi2-M-OLi3 and FLi2-M-NLi4 (M = Li, Na, K), along with OLi3-M-NLi4 (M = Li, Na) by interacting alkali metal atoms with heterogeneous superalkali clusters in ani...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219133","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 : 2024-08-21DOI: 10.1080/08927022.2024.2390950
Chandni Pathak, Balaji Wamanrao Matore, Jagadish Singh, Partha Pratim Roy, Uma D. Kabra
Hormone receptor (HR)-positive breast cancer represents tumours that express estrogen and/or progesterone enzymes, which play a crucial role in the growth and proliferation of breast cancer cells. ...
{"title":"Discovery of potential 1,2,4-triazole derivatives as aromatase inhibitors for breast cancer: pharmacophore modelling, virtual screening, docking, ADMET and MD simulation","authors":"Chandni Pathak, Balaji Wamanrao Matore, Jagadish Singh, Partha Pratim Roy, Uma D. Kabra","doi":"10.1080/08927022.2024.2390950","DOIUrl":"https://doi.org/10.1080/08927022.2024.2390950","url":null,"abstract":"Hormone receptor (HR)-positive breast cancer represents tumours that express estrogen and/or progesterone enzymes, which play a crucial role in the growth and proliferation of breast cancer cells. ...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142227283","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 : 2024-08-13DOI: 10.1080/08927022.2024.2387797
Vishal S. Patil, Sanjay H. Deshpande, Darasaguppe R. Harish, Pukar Khanal, Jameel M. Abduljalil, Subarna Roy
Outbreaks of human Nipah virus (NiV) cases have recently been reported in several countries. With a mortality rate of around 80% and no known therapy, there is an urgent need to test existing antiv...
{"title":"Computational investigation of remdesivir, favipiravir, ribavirin, and their phosphate derivatives against Nipah virus RNA-dependent RNA polymerase","authors":"Vishal S. Patil, Sanjay H. Deshpande, Darasaguppe R. Harish, Pukar Khanal, Jameel M. Abduljalil, Subarna Roy","doi":"10.1080/08927022.2024.2387797","DOIUrl":"https://doi.org/10.1080/08927022.2024.2387797","url":null,"abstract":"Outbreaks of human Nipah virus (NiV) cases have recently been reported in several countries. With a mortality rate of around 80% and no known therapy, there is an urgent need to test existing antiv...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219136","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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