| Gaussian accelerated molecular dynamics: Principles and applications J Wang, PR Arantes, A Bhattarai, RV Hsu, S Pawnikar, YM Huang, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (5), e1521, 2021 | 95 | 2021 |
| Ligand Gaussian accelerated molecular dynamics (LiGaMD): Characterization of ligand binding thermodynamics and kinetics Y Miao, A Bhattarai, J Wang Journal of chemical theory and computation 16 (9), 5526-5547, 2020 | 73 | 2020 |
| Positive allosteric mechanisms of adenosine A1 receptor-mediated analgesia CJ Draper-Joyce, R Bhola, J Wang, A Bhattarai, ATN Nguyen, ... Nature 597 (7877), 571-576, 2021 | 62 | 2021 |
| Structural Basis for Binding of Allosteric Drug Leads in the Adenosine A1 Receptor Y Miao, A Bhattarai, ATN Nguyen, A Christopoulos, LT May Scientific reports 8 (1), 16836, 2018 | 46 | 2018 |
| Gaussian accelerated molecular dynamics for elucidation of drug pathways A Bhattarai, Y Miao Expert opinion on drug discovery 13 (11), 1055-1065, 2018 | 37 | 2018 |
| G‐protein‐coupled receptor–membrane interactions depend on the receptor activation state A Bhattarai, J Wang, Y Miao Journal of computational chemistry 41 (5), 460-471, 2020 | 31 | 2020 |
| Mechanisms of γ-secretase activation and substrate processing A Bhattarai, S Devkota, S Bhattarai, MS Wolfe, Y Miao ACS Central Science 6 (6), 969-983, 2020 | 29 | 2020 |
| Retrospective ensemble docking of allosteric modulators in an adenosine G-protein-coupled receptor A Bhattarai, J Wang, Y Miao Biochimica et Biophysica Acta (BBA)-General Subjects 1864 (8), 129615, 2020 | 17 | 2020 |
| GLOW: A workflow integrating Gaussian-accelerated molecular dynamics and deep learning for free energy profiling HN Do, J Wang, A Bhattarai, Y Miao Journal of chemical theory and computation 18 (3), 1423-1436, 2022 | 13 | 2022 |
| Mechanism of tripeptide trimming of amyloid β-peptide 49 by γ-secretase A Bhattarai, S Devkota, HN Do, J Wang, S Bhattarai, MS Wolfe, Y Miao Journal of the American Chemical Society 144 (14), 6215-6226, 2022 | 12 | 2022 |
| Mechanism of ligand recognition by human ACE2 receptor A Bhattarai, S Pawnikar, Y Miao The journal of physical chemistry letters 12 (20), 4814-4822, 2021 | 11 | 2021 |
| mM; Palermo, G.; Miao, Y. Gaussian accelerated molecular dynamics: Principles and applications J Wang, PR Arantes, A Bhattarai, RV Hsu, S Pawnikar, Y Huang WIREs Comput. Mol. Sci 11, e1521, 2021 | 7 | 2021 |
| Huang, Y. m. M.; Palermo, G.; Miao, Y., Gaussian accelerated molecular dynamics: Principles and applications J Wang, PR Arantes, A Bhattarai, RV Hsu, S Pawnikar Wiley Interdisciplinary Reviews: Computational Molecular Science 11, e1521, 2021 | 5 | 2021 |
| Computer-aided GPCR drug discovery J Wang, A Bhattarai, WI Ahmad, TS Farnan, KP John, Y Miao GPCRs, 283-293, 2020 | 5 | 2020 |
| Binding Analysis Using Accelerated Molecular Dynamics Simulations and Future Perspectives S Pawnikar, A Bhattarai, J Wang, Y Miao Advances and Applications in Bioinformatics and Chemistry, 1-19, 2022 | 4 | 2022 |
| Pharmacological hallmarks of allostery at the M4 muscarinic receptor elucidated through structure and dynamics Z Vuckovic, J Wang, V Pham, JI Mobbs, MJ Belousoff, A Bhattarai, ... Elife 12, e83477, 2023 | 3 | 2023 |
| Molecular simulations and drug discovery of adenosine receptors J Wang, A Bhattarai, HN Do, S Akhter, Y Miao Molecules 27 (7), 2054, 2022 | 3 | 2022 |
| Challenges and frontiers of computational modelling of biomolecular recognition J Wang, A Bhattarai, HN Do, Y Miao QRB Discovery 3, e13, 2022 | 2 | 2022 |
| Ligand Gaussian Accelerated Molecular Dynamics (LiGaMD) for Characterization of Ligand Binding Thermodynamics and Kinetics Y Miao, A Bhattarai, J Wang Biophysical Journal 120 (3), 97a, 2021 | 1 | 2021 |
| Mechanism and pathways of inhibitor binding to the human ACE2 receptor for SARS-CoV1/2 A Bhattarai, S Pawnikar, Y Miao Biophysical Journal 120 (3), 204a, 2021 | 1 | 2021 |
