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Journal of Molecular Modeling|December 21, 2022
Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methodsS Gagui, H Meradji, S Ghemid, et al.Journal of Molecular Modeling|December 22, 2022
Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysisYanjiao Qi, Yue Liu, Bo Zhang, et al.Journal of Molecular Modeling|November 29, 2022
In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)-amentoflavone as a multitarget candidateAndrés Portilla-Martínez, Miguel Ortiz-Flores, Isabel Hidalgo, et al.Journal of Molecular Modeling|December 15, 2022
Amentoflavone and methyl hesperidin, novel lead molecules targeting epitranscriptomic modulator in acute myeloid leukemia: in silico drug screening and molecular dynamics simulation approachShibambika Manna, Pragati Samal, Rohini Basak, et al.Journal of Molecular Modeling|December 16, 2022
Utility of boron carbide nanotube for removal of Eriochrome blue black from wastewater: a DFT studyWang XuchunJournal of Molecular Modeling|June 10, 2022
Identification of PRMT5 inhibitors with novel scaffold structures through virtual screening and biological evaluationsQian Zhang, Lun Zhang, Jia Jin, et al.Journal of Molecular Modeling|May 9, 2022
Rethinking the MtInhA tertiary and quaternary structure flexibility: a molecular dynamics viewLucas Santos Chitolina, Osmar Norberto de Souza, Luiz Augusto Basso, et al.Journal of Molecular Modeling|May 31, 2021
Plausible blockers of Spike RBD in SARS-CoV2-molecular design and underlying interaction dynamics from high-level structural descriptorsSankar Basu, Devlina Chakravarty, Dhananjay Bhattacharyya, et al.Journal of Molecular Modeling|May 31, 2021
Theoretical study of the impact of metal complexation on the reactivity properties of Curcumin and its diacetylated derivative as antioxidant agentsNor El Houda Medigue, Zohra Bouakouk-Chitti, Lina Linda Bechohra, et al.Journal of Molecular Modeling|September 3, 2020
Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullereneAljawhara H Almuqrin, Jamelah S Al-Otaibi, Y Sheena Mary, et al.Pageof 695