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Journal of Molecular Graphics & Modelling|March 29, 2025
Probing the antibacterial mechanism of Aloe vera based on network pharmacology and computational analysisQian Tang, Jingle Chu, Peiqi Peng, et al.Journal of Molecular Graphics & Modelling|April 1, 2025
The influence of π-conjugated bridge on photoabsorption and charge transfer characteristics of Diketo-Pyrrolo-Pyrrole derivativesHaoran Ni, Yaochuan Wang, Ding Zhang, et al.Journal of Molecular Graphics & Modelling|March 28, 2025
Integrative in silico analysis to explore the potential of Zingiberaceae compounds to inhibit estrogen receptor alpha activity in breast cancerAmit Dubey, Hamad A Al-Lohedan, Mohd Sajid Ali, et al.Journal of Molecular Graphics & Modelling|May 30, 2025
Molecular dynamics investigation of cysteine mutations: Effects on calcium ion affinity and structural stability in the RET cysteine-rich domainBithia R, George Priya Doss CJournal of Molecular Graphics & Modelling|May 27, 2025
In silico discovery of multi-target small molecules and efficient siRNA design to overcome drug resistance in breast cancer via local therapySeyed Mohammad Javad Hashemi, Hossein Ghalehnoei, Ali Barzegar, et al.Journal of Molecular Graphics & Modelling|June 5, 2025
Comparing models and experimental structures of the GPR101 receptor: Artificial intelligence yields highly accurate modelsStefano Costanzi, Lea G Stahr, Giampaolo Trivellin, et al.Journal of Molecular Graphics & Modelling|June 5, 2025
A new insight of structures, bonding and electronic properties for 6-mercaptopurine adsorbed on M@Au12 (M=Au, Ag, Pd and Pt) Nanoclusters: a theoretical perspectiveHongjiang Ren, Panpan Wang, Gang Zhu, et al.Journal of Molecular Graphics & Modelling|May 25, 2025
A DFT study of pure and M-encapsulated (M=Na and K) B40 fullerenes as potential sensors for the flutamide drugZahra Bagherzadeh, Sharieh Hosseini, Mehdi Esrafili DizajiJournal of Molecular Graphics & Modelling|May 18, 2025
Investigation of the temperature effect on the properties of biological nanomembranes with different concentrations of cholesterol using molecular dynamics simulationArmin Jarahi Khameneh, Azadeh Kordzadeh, Abbas Rastgoo, et al.Pageof 401