| A glycan gate controls opening of the SARS-CoV-2 spike protein T Sztain, SH Ahn, AT Bogetti, L Casalino, JA Goldsmith, E Seitz, ... Nature chemistry 13 (10), 963-968, 2021 | 277 | 2021 |
| AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics L Casalino, AC Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ... The International Journal of High Performance Computing Applications 35 (5 …, 2021 | 149 | 2021 |
| # COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol A Dommer, L Casalino, F Kearns, M Rosenfeld, N Wauer, SH Ahn, ... The international journal of high performance computing applications 37 (1 …, 2023 | 57 | 2023 |
| The multi-dimensional generalized Langevin equation for conformational motion of proteins HS Lee, SH Ahn, EF Darve The Journal of chemical physics 150 (17), 2019 | 37 | 2019 |
| Tamoxifen suppresses pancreatic β-cell proliferation in mice SH Ahn, A Granger, MM Rankin, CJ Lam, AR Cox, JA Kushner PLoS One 14 (9), e0214829, 2019 | 26 | 2019 |
| Ranking of ligand binding kinetics using a weighted ensemble approach and comparison with a multiscale milestoning approach SH Ahn, BR Jagger, RE Amaro Journal of chemical information and modeling 60 (11), 5340-5352, 2020 | 19 | 2020 |
| Gaussian-accelerated molecular dynamics with the weighted ensemble method: A hybrid method improves thermodynamic and kinetic sampling SH Ahn, AA Ojha, RE Amaro, JA McCammon Journal of chemical theory and computation 17 (12), 7938-7951, 2021 | 18 | 2021 |
| A glycan gate controls opening of the SARS-CoV-2 spike protein. Nat Chem 13: 963–968 T Sztain, SH Ahn, AT Bogetti, L Casalino, JA Goldsmith, E Seitz, ... | 10 | 2021 |
| Foldamer architectures of triazine-based sequence-defined polymers investigated with molecular dynamics simulations and enhanced sampling methods SH Ahn, JW Grate The Journal of Physical Chemistry B 123 (44), 9364-9377, 2019 | 10 | 2019 |
| Efficiently sampling conformations and pathways using the concurrent adaptive sampling (CAS) algorithm SH Ahn, JW Grate, EF Darve The Journal of Chemical Physics 147 (7), 074115, 2017 | 10 | 2017 |
| Building a coarse-grained model based on the Mori-Zwanzig formalism HS Lee, SH Ahn, EF Darve MRS Online Proceedings Library (OPL) 1753, mrsf14-1753-nn09-03, 2015 | 10 | 2015 |
| DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling AA Ojha, S Thakur, SH Ahn, RE Amaro Journal of chemical theory and computation 19 (4), 1342-1359, 2023 | 7 | 2023 |
| Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymers SH Ahn, JW Grate, EF Darve The Journal of Chemical Physics 149 (7), 2018 | 7 | 2018 |
| Characterizing protein kinase A (PKA) subunits as macromolecular regulators of PKA RIα liquid–liquid phase separation SH Ahn, S Qin, JZ Zhang, JA McCammon, J Zhang, HX Zhou The Journal of Chemical Physics 154 (22), 2021 | 5 | 2021 |
| Data for molecular dynamics simulations of Escherichia coli cytochrome bd oxidase with the Amber force field SH Ahn, C Seitz, VWD Cruzeiro, JA McCammon, AW Götz Data in Brief 38, 107401, 2021 | 4 | 2021 |
| Investigating intrinsically disordered proteins with Brownian dynamics SH Ahn, GA Huber, JA McCammon Frontiers in Molecular Biosciences 9, 898838, 2022 | 2 | 2022 |
| DeepWEST: Deep learning of kinetic models with the weighted ensemble simulation toolkit for enhanced kinetic and thermodynamic sampling A Ojha, S Thakur, SH Ahn, R Amaro | 2 | 2022 |
| Simulation-Driven Design of Stabilized SARS-CoV-2 Spike S2 Immunogens X Nuqui, L Casalino, L Zhou, M Shehata, A Wang, AL Tse, AA Ojha, ... bioRxiv, 2023.10. 24.563841, 2023 | 1 | 2023 |
| SARS-CoV-2 glycosylated spike activation mechanism-simulations of the full unbiased pathway T Sztain-Pedone, SH Ahn, A Bogetti, L Casalino, Z Gaieb, JA McCammon, ... Biophysical Journal 120 (3), 276a, 2021 | 1 | 2021 |
| Ranking of Ligand Binding Kinetics using a Weighted Ensemble Approach and Comparison with Milestoning SH Ahn, B Jagger, RE Amaro Biophysical Journal 118 (3), 305a, 2020 | 1 | 2020 |
Rommie E. AmaroDistinguished Professorship in Theoretical and Computational Chemistry, UC San Diego.Verified email at ucsd.edu
