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Journal of Molecular Graphics & Modelling|December 18, 2025
Machine learning-guided repurposing of FDA-approved quinolones as dual cholinesterase inhibitors: A multi-level docking, molecular dynamics, DFT, and SHAP-based analysisCüneyt TürkeşJournal of Molecular Graphics & Modelling|December 14, 2025
(5,3) SWCNT-doping phosphorus-magnesium: Difference in adsorption of cardiovascular drugsG Dodero, E Noseda Grau, A Díaz Compañy, et al.Journal of Molecular Graphics & Modelling|April 30, 2025
Exploring structures, bonding, energetics and interactions of aqua complexes of actinide ions at various oxidation states using density functional theoryPriya Yadav, Niharendu Choudhury, Dilip K MaityJournal of Molecular Graphics & Modelling|April 16, 2025
Designing novel potent oxindole derivatives as VEGFR2 inhibitors for cancer therapy: Computational insights from molecular docking, drug-likeness, DFT, and structural dynamics studiesSowmiya Perinbaraj, Manikandan Jayaraman, Jeyakanthan Jeyaraman, et al.Journal of Molecular Graphics & Modelling|April 15, 2025
A density functional theory study on the adsorption of the β-lapachone anti-cancer drug onto the MB11N12 (M = au, Rh and Ru) nanoclusters as a drug deliveryMouhssin Boulbazine, Imane Djellala, Abdel-Ghani BoudjahemJournal of Molecular Graphics & Modelling|April 6, 2025
Corrosion inhibition of copper by oxalohydrazide and its methylated derivatives: A theoretical studySakineh Rahimi, Alireza Najafi Chermahini, Hossein Farrokhpour, et al.Journal of Molecular Graphics & Modelling|May 19, 2025
Exploring the capability of tetra-penta-octagonal (TPO) graphene as anode material for sodium storage via DFT and AIMD calculationsNafis Ahmad, Anjan Kumar, Munther Kadheem, et al.Journal of Molecular Graphics & Modelling|May 17, 2025
In silico screening of peptide inhibitors targeting α-synuclein for Parkinson's diseaseGulsah GulJournal of Molecular Graphics & Modelling|May 4, 2025
A molecular modeling study of pristine and Li-doped B16N16 nanocages for sensing G-series nerve agents using DFT-D3Hafiz Ali Rizwan, Muhammad Usman Khan, Abida Anwar, et al.Journal of Molecular Graphics & Modelling|November 11, 2025
The first study of the organic solvents influence on the organo-halides compounds using a new theoretical approach of solvation propertiesAli HarchaniPageof 400