| Predicting biomolecular binding kinetics: A review J Wang, HN Do, K Koirala, Y Miao Journal of Chemical Theory and Computation 19 (8), 2135-2148, 2023 | 31 | 2023 |
| Understanding the impact of binding free energy and kinetics calculations in modern drug discovery VA Adediwura, K Koirala, HN Do, J Wang, Y Miao Expert Opinion on Drug Discovery, 1-12, 2024 | 9 | 2024 |
| Accelerating Molecular Dynamics Simulations for Drug Discovery K Koirala, K Joshi, V Adediwura, J Wang, H Do, Y Miao Computational Drug Discovery and Design, 187-202, 2023 | 3 | 2023 |
| Mechanistic Studies of Small Molecule Ligands Selective to RNA Single G Bulges S Hegde, S Akhter, Z Tang, C Qi, C Yu, A Lewicka, Y Liu, K Koirala, ... bioRxiv, 2024 | | 2024 |
| PepBinding: A Workflow for Predicting Peptide Binding Structures by Combining Peptide Docking and Peptide Gaussian Accelerated Molecular Dynamics Simulations J Wang, K Koirala, HN Do, Y Miao The Journal of Physical Chemistry B 128 (30), 7332-7340, 2024 | | 2024 |
| Gaussian Accelerated Molecular Dynamics in Drug Discovery HN Do, J Wang, K Joshi, K Koirala, Y Miao Computational Drug Discovery: Methods and Applications 1, 21-43, 2024 | | 2024 |
Hung N. DoLos Alamos National LaboratoryVerified email at lanl.gov