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Journal of Molecular Graphics & Modelling|February 27, 2024
Effects of anthocyanidins on the conformational transition of Aβ(1-42) peptide: Insights from molecular docking and molecular dynamics simulationsNorzalina Zakaria, Wan Muhammad Rahmat Syazuli Wan Harun, Muhammad Alif Mohammad Latif, et al.Journal of Molecular Graphics & Modelling|February 27, 2024
Aromaticity of six-membered nitro energetic compounds through molecular electrostatic potential, magnetic, electronic delocalization and reactivity-based indicesSamir Kenouche, Nassima Bachir, Wissam Bouchal, et al.Journal of Molecular Graphics & Modelling|November 22, 2023
Discovery of pyrimidoindol and benzylpyrrolyl inhibitors targeting SARS-CoV-2 main protease (Mpro) through pharmacophore modelling, covalent docking, and biological evaluationRadwa E Mahgoub, Feda E Mohamed, Bassam R Ali, et al.Journal of Molecular Graphics & Modelling|November 23, 2023
Multiscale modeling of nanoindentation and nanoscratching by generalized particle methodM Chamani, G H FarrahiJournal of Molecular Graphics & Modelling|October 31, 2023
Novel conjugated microporous polymers for efficient tetracycline adsorption: insights from theoretical investigationsWen-Jie Fan, Hua Shi, Jinghe Chen, et al.Journal of Molecular Graphics & Modelling|November 5, 2023
Effect of the bare and functionalized single-wall carbon nanotubes on inhibition of asphaltene molecules aggregation: A molecular dynamic simulationFarid Faraji Chanzab, Saber Mohammadi, Fatemeh Alemi MahmoudiJournal of Molecular Graphics & Modelling|October 6, 2023
Novel chair graphene nanotubes as adsorbing medium for alanine and asparagine amino acids - A DFT outlookV Nagarajan, M Vaishnavi, R Bhuvaneswari, et al.Journal of Molecular Graphics & Modelling|October 13, 2023
Molecular dynamics simulation of the interaction between monofluoronitrobenzene and Ti electrodeYan Zhang, Shuyu Zeng, Jingwen Li, et al.Journal of Molecular Graphics & Modelling|July 24, 2023
Molecular dynamics simulations identify the topological weak spots of a protease CN2S8AZhenyu Ma, Kaijie Mu, Jingyi Zhu, et al.Journal of Molecular Graphics & Modelling|July 24, 2023
Computer simulation of the structural properties of fatty-acid modified PAMAM dendrimers at pH 5 and 7Chen-Kun Tu, Wei Mou, Zhuang-Lin ShenPageof 400