| In silico drug repurposing of anticancer drug 5-FU and analogues against SARS-CoV-2 main protease: Molecular docking, molecular dynamics simulation, pharmacokinetics and … A Matondo, W Dendera, BK Isamura, KN Ngbolua, HVS Mambo, ... Advances and Applications in Bioinformatics and Chemistry, 59-77, 2022 | 18 | 2022 |
| SARS-CoV-2 Mpro binding profile and drug-likeness of two novel thiazole derivatives: structural elucidation, DFT studies, ADME-T and molecular docking simulations L Tumakuru Nagarajappa, K Ravi Singh, B Kabuyaya Isamura, ... Journal of Biomolecular Structure and Dynamics 41 (20), 11122-11136, 2023 | 15 | 2023 |
| Spectro-electrochemical, fluorometric and biothermodynamic evaluation of pharmacologically active morpholine scaffold single crystal ligand and its metal (II) complexes: A … K Sakthikumar, RWM Krause, BK Isamura, JD Raja, S Athimoolam Journal of Inorganic Biochemistry 236, 111953, 2022 | 12 | 2022 |
| Electronic Structure Property and Disposal Efficiency of 2,2-Dichloropropionic Acid Using Metalloid (B, Si and Ge)-Decorated Gallium Nano-clusters (Ga12X12 (X … FC Asogwa, H Louis, TE Gber, BK Isamura, SA Adalikwu Journal of Computational Biophysics and Chemistry 23 (01), 63-77, 2024 | 10 | 2024 |
| Unveiling the reactivity of truxillic and truxinic acids (TXAs): deprotonation, anion… H–O, cation… O and cation… π interactions in TXA0… Y+ and TXA0… Z− complexes (Y= Li … B Kabuyaya Isamura, I Patouossa, JT Muya, KA Lobb Structural Chemistry 34 (1), 97-112, 2023 | 7 | 2023 |
| AMADAR: a python-based package for large scale prediction of Diels–Alder transition state geometries and IRC path analysis BK Isamura, KA Lobb Journal of Cheminformatics 14 (1), 39, 2022 | 7 | 2022 |
| Regioselectivity, chemical bonding and physical nature of the interaction between imidazole and XAHs (X=H, F, Cl, Br, CH3, and A=S, Se, Te) BK Isamura, KA Lobb, JT Muya Molecular Physics 120 (7), e2026511, 2022 | 7 | 2022 |
| Unraveling the crystal structure, stability and drug likeness of 1, 3, 4-oxadiazole derivatives against Myelofibrosis: a combined experimental and computational investigation L Tumakuru Nagarajappa, S Chikkappaiahnayaka, M Benedict Leoma, ... Journal of Biomolecular Structure and Dynamics, 1-15, 2024 | 6 | 2024 |
| Toward a simple yet efficient cost function for the optimization of Gaussian process regression model hyperparameters BK Isamura, PLA Popelier AIP Advances 13 (9), 2023 | 6 | 2023 |
| Interplay between σ Holes, Anion··· H–C, and Cation− π Interactions in Dibromo [2, 2] paracyclophane Complexes JT Muya, BK Isamura, I Patouossa, MT Nguyen The Journal of Physical Chemistry A 124 (22), 4379-4389, 2020 | 6 | 2020 |
| Metaheuristic optimisation of Gaussian process regression model hyperparameters: Insights from FEREBUS BK Isamura, PLA Popelier Artificial Intelligence Chemistry 1 (2), 100021, 2023 | 5 | 2023 |
| Exploring the antioxidant, antimicrobial, cytotoxic and biothermodynamic properties of novel morpholine derivative bioactive Mn (ii), Co (ii) and Ni (ii) complexes–combined … K Sakthikumar, BK Isamura, RWM Krause RSC Medicinal Chemistry 14 (9), 1667-1697, 2023 | 5 | 2023 |
| New insights into the (a) synchronicity of Diels–Alder reactions: A theoretical study based on the reaction force analysis and atomic resolution of energy derivatives BK Isamura, KA Lobb Molecules 27 (5), 1546, 2022 | 5 | 2022 |
| Inclusion complexation and liposomal encapsulation of an isoniazid hydrazone derivative in cyclodextrin for pH-dependent controlled release JB Safari, LB Mona, BT Sekaleli, BKN Avudi, BK Isamura, GK Mukubwa, ... Journal of Drug Delivery Science and Technology 81, 104302, 2023 | 4 | 2023 |
| Structure, stability and bonding of the leapfrog B240,±1,±2 JT Muya, BK Isamura, I Patouossa, MT Nguyen, A Ceulemans Journal of Computational Chemistry 42 (2), 72-80, 2021 | 4 | 2021 |
| An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors M Gallegos, BK Isamura, PLA Popelier, A Martín Pendás Journal of Chemical Information and Modeling 64 (8), 3059-3079, 2024 | 3 | 2024 |
| 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 … K Sakthikumar, BK Isamura, RWM Krause Biomolecules 12 (12), 1883, 2022 | 2 | 2022 |
| Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations ML Brown, BK Isamura, JM Skelton, PLA Popelier Journal of Chemical Theory and Computation 20 (14), 5994-6008, 2024 | 1 | 2024 |
| 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 … K Sakthikumar, RWM Krause, BK Isamura Bioinorganic Chemistry and Applications 2022 (1), 6987806, 2022 | 1 | 2022 |
| Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximation P Bandyopadhyay, BK Isamura, PLA Popelier The Journal of chemical physics 162 (7), 074102, 2025 | | 2025 |
Jules Tshishimbi MuyaResearcherAdresse e-mail validée de richmond.edu
