| 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 | 190 | 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 | 145 | 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 | 128 | 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 | 55 | 2018 |
| Gaussian accelerated molecular dynamics for elucidation of drug pathways A Bhattarai, Y Miao Expert opinion on drug discovery 13 (11), 1055-1065, 2018 | 49 | 2018 |
| 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 | 43 | 2020 |
| 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 | 38 | 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 | 37 | 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 | 31 | 2022 |
| 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 | 21 | 2020 |
| 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 | 18 | 2023 |
| 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 | 18 | 2021 |
| Effects of presenilin-1 familial Alzheimer’s disease mutations on γ-secretase activation for cleavage of amyloid precursor protein HN Do, S Devkota, A Bhattarai, MS Wolfe, Y Miao Communications Biology 6 (1), 174, 2023 | 17 | 2023 |
| 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 | 15 | 2022 |
| Molecular simulations and drug discovery of adenosine receptors J Wang, A Bhattarai, HN Do, S Akhter, Y Miao Molecules 27 (7), 2054, 2022 | 11 | 2022 |
| Challenges and frontiers of computational modelling of biomolecular recognition J Wang, A Bhattarai, HN Do, Y Miao QRB discovery 3, e13, 2022 | 6 | 2022 |
| Computer-aided GPCR drug discovery J Wang, A Bhattarai, WI Ahmad, TS Farnan, KP John, Y Miao GPCRs, 283-293, 2020 | 5 | 2020 |
| 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 | 4 | 2021 |
| Diversity of weeds and population dynamics of predators and prey present in wheat-mustard ecosystem at Paklihawa, Rupandehi, Nepal S Khanal, S Adhikari, A Bhattarai, S Shrestha Journal of the Institute of Agriculture and Animal Science 35 (1), 173-181, 2018 | 2 | 2018 |
| 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 |