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Journal of Molecular Graphics & Modelling|November 11, 2025
Photophysical and photochemical reactivity of 1,4-dihydropyrazine derivatives: A theoretical investigation using DFT and TDDFTChangwei Ge, Haojing Li, Chaochun Wei, et al.Journal of Molecular Graphics & Modelling|August 9, 2025
Structure-based design of a multi-epitope vaccine candidate against marburg virus using immunoinformatics and dynamics simulationsMohamed J Saadh, Faris Anad Muhammad, Rafid Jihad Albadr, et al.Journal of Molecular Graphics & Modelling|September 10, 2025
Structural, electronic, and thermodynamic characterization with spectroscopic, topological, reactivity, and molecular docking studies of diallyl sulfideBhijan Neupane, Khakendra Basnet, Raj Kumar RaiJournal of Molecular Graphics & Modelling|September 16, 2025
Aminopeptidase and carboxypeptidase activity of DPP-4 on the example of peptides LPQNIPPL and LPβ3hQNIPPLAmila Turalić, Amar Osmanović, Črtomir Podlipnik, et al.Journal of Molecular Graphics & Modelling|September 17, 2025
Computer-based discovery of SIRT7 inhibitors from Nigella sativa for cancer treatmentAshik Sharfaraz, Aysha Ferdoushi, Md Arju Hossain, et al.Journal of Molecular Graphics & Modelling|September 23, 2025
The potential of gold clusters as an innovative carrier for the nitrosoureas anticancer drug: Detailed view of NBO and QTAIM analysesFatemeh Shams, Sharieh Hosseini, Kambiz Larijani, et al.Journal of Molecular Graphics & Modelling|September 23, 2025
Synthesis, characterization and biological evaluation of a novel chalcone derivative: Spectroscopic, DFT, docking, ADMET and MD StudiesAnandhan Manikandan, Vijayaraj Venkatachalam, D Karthikeyan, et al.Journal of Molecular Graphics & Modelling|October 12, 2025
Reactivity, bioactivity, and antileishmanial activity of dihydrosyrindine and syringine: Modelling, cytotoxicity, molecular docking, molecular dynamics, and MM-GBSA analysesOussama KhaouaJournal of Molecular Graphics & Modelling|October 15, 2025
Explainable machine learning and deep learning models for predicting TAS2R-bitter molecule interactionsFrancesco Ferri, Marco Cannariato, Lorenzo Pallante, et al.Journal of Molecular Graphics & Modelling|August 7, 2025
Phytochemicals from Bacopa monnieri as small molecule modulators of MARK4: A multi-modal strategy for preventing Alzheimer's disease-causing tau aggregationS Rehan Ahmad, Md Zeyaullah, Yousef Zahrani, et al.Pageof 400