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Journal of Molecular Modeling|September 22, 2022
A multiscale ONIOM study of the buckminsterfullerene (C60) Diels-Alder reaction: from model design to reaction path analysisBienfait Kabuyaya Isamura, Kevin Alan LobbMolecules (Basel, Switzerland)|March 10, 2022
New Insights into the (A)Synchronicity of Diels-Alder Reactions: A Theoretical Study Based on the Reaction Force Analysis and Atomic Resolution of Energy DerivativesBienfait Kabuyaya Isamura, Kevin Alan LobbBioinorganic Chemistry and Applications|December 22, 2022
Comprehensive Assessment of Biomolecular Interactions of Morpholine-Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2'-Bipyridine as Potential Anticancer and SARS-CoV-2 Agents: A Synergistic Experimental and Structure-Based Virtual ScreeningKarunganathan Sakthikumar, Rui Werner Maçedo Krause, Bienfait Kabuyaya IsamuraRSC Medicinal Chemistry|September 21, 2023
Exploring the antioxidant, antimicrobial, cytotoxic and biothermodynamic properties of novel morpholine derivative bioactive Mn(ii), Co(ii) and Ni(ii) complexes - combined experimental and theoretical measurements towards DNA/BSA/SARS-CoV-2 3CLProKarunganathan Sakthikumar, Bienfait Kabuyaya Isamura, Rui Werner Maçedo KrauseBiomolecules|December 23, 2022
An Integrated Analysis of Mechanistic Insights into Biomolecular Interactions and Molecular Dynamics of Bio-Inspired Cu(II) and Zn(II) Complexes towards DNA/BSA/SARS-CoV-2 3CLpro by Molecular Docking-Based Virtual Screening and FRET DetectionKarunganathan Sakthikumar, Bienfait Kabuyaya Isamura, Rui Werner Maçedo KrauseCommunications Chemistry|March 31, 2026
Unprecedented robustness of physics-informed atomic energy models at and beyond room temperatureBienfait Kabuyaya Isamura, Olivia Aten, Mohamadhosein Nosratjoo, et al.The Journal of Physical Chemistry. A|May 5, 2020
Interplay between σ Holes, Anion···H-C, and Cation-π Interactions in Dibromo[2,2]paracyclophane ComplexesJules Tshishimbi Muya, Bienfait Kabuyaya Isamura, Issofa Patouossa, et al.Journal of Chemical Information and Modeling|March 18, 2024
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical DescriptorsMiguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, et al.Journal of Computational Chemistry|October 16, 2020
Structure, stability and bonding of the leapfrog B24 0 ,±1,±2Jules Tshishimbi Muya, Bienfait Kabuyaya Isamura, Issofa Patouossa, et al.Journal of Molecular Modeling|July 23, 2023
Bond dissociation energies of ethyl valerate and tripropioninChristian Tshikala Mukeba, Bienfait Kabuyaya Isamura, Virima Mudogo, et al.Pageof 2