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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 SoltanabadiJournal of Molecular Graphics & Modelling|June 23, 2024
Structural, magnetic, electronic, optical and mechanical properties of actinide perovskite oxides XAnO3 [X = Cs+, Ba2+; An = Np5+, Np4+]: GGA, GGA+U and GGA+U+mBJ investigationsM Musa Saad H-E, B O AlsobhiJournal of Molecular Graphics & Modelling|June 17, 2024
Impact of mutations in SARS-CoV-2 recombinant sub-variant XBB.1.16 on the binding affinity with human ACE2 receptorSyeda Sumayya Tariq, Komal Zia, Mohammad Nur-E-Alam, et al.Journal of Molecular Graphics & Modelling|June 16, 2024
Engineered nanoparticles as Selinexor drug delivery systems across the cell membrane and related signaling pathways in cancer cellsAlireza Nakhaei, Heidar Raissi, Farzaneh FarzadPageof 407