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Journal of Molecular Graphics & Modelling|June 9, 2023
Coarse-grained potential for hydrogen bond interactionsJustyna D Kryś, Dominik GrontJournal of Molecular Graphics & Modelling|June 1, 2023
Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cellAlvina Rasool, Beriham Basha, Abraham Elmushyakhi, et al.Journal of Molecular Graphics & Modelling|October 8, 2023
Theoretical insight into the regioselective formation of pyrazolo[1,4]-oxazepine and -oxazinesSinan BascekenJournal of Molecular Graphics & Modelling|September 21, 2023
Molecular dynamics study of the corrosion protection improvement of superhydrophobic dodecyltrimethoxysilane film on mild steelXue-Fen Zhang, Ning Wang, Xu-Dong Li, et al.Journal of Molecular Graphics & Modelling|September 16, 2023
Investigating the ibrutinib resistance mechanism of L528W mutation on Bruton's tyrosine kinase via molecular dynamics simulationsBiyu Xu, Luguang Liang, Yirong Jiang, et al.Journal of Molecular Graphics & Modelling|September 7, 2023
Molecular structure, spectral analysis and chemical activity of sabizabulin: A computational studyAbhishek Dhasmana, Abhishek Kumar Mishra, Ummer Bashir Khoja, et al.Journal of Molecular Graphics & Modelling|September 10, 2023
Theoretical investigation of novel electron donors for bulk heterojunction solar cells with potential photovoltaic characteristicsAhlam El Ghazali, Abdelkhalk Aboulouard, Burak Gultekin, et al.Journal of Molecular Graphics & Modelling|June 18, 2023
End-cap modeling on the thienyl-substituted benzodithiophene trimer-based donor molecule for achieving higher photovoltaic performanceMuhammad Hamza Maqsood, Rasheed Ahmad Khera, Rana Farhat Mehmood, et al.Journal of Molecular Graphics & Modelling|March 4, 2026
Integrated virtual screening, machine learning and molecular dynamics identify novel phytochemical FabI inhibitors against MRSAMithun Rudrapal, Kevser Kübra KırboğaJournal of Molecular Graphics & Modelling|February 25, 2026
Multiscale in-silico profiling of phenoxy-acetamide: integrated ADME-Tox assessment, multi-target docking, molecular-dynamics validation, and Hirshfeld crystal analysis for antibacterial lead optimizationAbdessamad Benabbou, Oussama Khibech, Youssef Draoui, et al.Pageof 400