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Journal of Molecular Graphics & Modelling|March 20, 2025
Effect of metal ions in Baijiu on cluster formation of water, ethanol, acetic acid and ethyl acetate molecules: Molecular dynamics and density functional theory studiesChen Manjiao, Jiang Qianxi, Yu Jinlong, et al.Journal of Molecular Graphics & Modelling|March 13, 2025
The impact of increasing Zr dopant concentration in Ruddlesden Popper perovskite to enhance Resistive Random-Access Memory performance: Using the DFT methodFayyaz Hussain, Aqsa Arooj, Muhammad Imran, et al.Journal of Molecular Graphics & Modelling|March 20, 2025
DFT insights of the physical, optoelectronic, and energy loss function features of Cd-doped Bi2O3 oxide materials for photocatalytic applicationsFarah Fahim, Muhammad Ramzan, Muhammad Waqas Mukhtar, et al.Journal of Molecular Graphics & Modelling|March 6, 2025
Effect of the mixture composition of Acetonitrile/Benzene on excited state intramolecular proton transfer in 3-hydroxyflavone, theoretical insights: QTAIM, NBO, NLO behavior, thermodynamic and kinetic aspectsFatma Zohra Imene Yeddou, Mohamed Ali Benmensour, Anissa AmarJournal of Molecular Graphics & Modelling|February 27, 2025
Coupling effects of F-doping and Se-vacancies on SnSe2 as an anode for LIBs guided by first-principles calculationsYanbing Liao, Zhiling Xu, Jiayi Guan, et al.Journal of Molecular Graphics & Modelling|March 5, 2025
Potential P-glycoprotein (P-gp) inhibitors from SuperDRUG2 database toward reversing multidrug resistance in cancer treatment: Database mining, molecular dynamics, and binding energy estimationsKhlood A A Abdeljawaad, Alaa H M Abdelrahman, Peter A Sidhom, et al.Journal of Molecular Graphics & Modelling|May 30, 2024
Utilization of the EpiMed Coronabank Chemical Collection to identify potential SARS-CoV-2 antivirals: in silico studies targeting the nsp14 ExoN domain and PLpro naphthalene binding siteJulia J Liang, Eleni Pitsillou, Hannah L Y Lau, et al.Journal of Molecular Graphics & Modelling|June 5, 2024
NPEX: Never give up protein exploration with deep reinforcement learningYuta Shimono, Masataka Hakamada, Mamoru MabuchiJournal of Molecular Graphics & Modelling|May 31, 2024
Aptamer biosensor design for the detection of endocrine-disrupting chemicals small organic molecules using novel bioinformatics methodsImren Bayıl, Md Sarowar Hossain, Sonia Tamanna, et al.Journal of Molecular Graphics & Modelling|June 23, 2024
Experimental and computational study of binary mixture ethanolamine and 2-amino-2-methyl-1-propanolMastaneh Chaboksavar, Azim SoltanabadiPageof 401