Publications

UC Davis (since July 1, 2022)

1. Anupam A. Ojha, Saumya Thakur, Surl-Hee Ahn, and Rommie E. Amaro. “DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced kinetic and thermodynamic sampling.” Journal of Chemical Theory and Computation (2023). DOI: https://doi.org/10.1021/acs.jctc.2c00282

2. Abigail Dommer, Lorenzo Casalino, Fiona Kearns, Mia Rosenfeld, Nicholas Wauer, Surl-Hee Ahn, John Russo, Sofia Oliveira, Clare Morris, Anthony Bogetti, Anda Trifan, Alexander Brace, Terra Sztain, Austin Clyde, Heng Ma, Chakra Chennubhotla, Hyungro Lee, Matteo Turilli, Syma Khalid, Teresa Tamayo-Mendoza, Matthew Welborn, Anders Christiansen, Daniel G.A. Smith, Zhuoran Qiao, Sai Krishna Sirumalla, Michael O'Connor, Frederick Manby, Anima Anandkumar, David Hardy, James Phillips, Abraham Stern, Josh Romero, David Clark, Mitchell Dorrell, Tom Maiden, Lei Huang, John McCalpin, Christopher Woods, Alan Gray, Matt Williams, Bryan Barker, Harinda Rajapaksha, Richard Pitts, Tom Gibbs, John Stone, Daniel Zuckerman, Adrian Muholland, Thomas Miller III, Shantenu Jha, Arvind Ramanathan, Lillian Chong, and Rommie E Amaro. “#COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol.” The International Journal of High Performance Computing Applications (2022). DOI: https://doi.org/10.1177/10943420221128233

3. Surl-Hee Ahn * †, Gary A. Huber, and J. Andrew McCammon. “Investigating intrinsically disordered proteins using Brownian dynamics.” Frontiers in Molecular Biosciences 9 (2022): 898838. DOI: https://doi.org/10.3389/fmolb.2022.898838

Before UC Davis

1. Surl-Hee Ahn * †, Anupam A. Ojha, Rommie E. Amaro, and J. Andrew McCammon. “Gaussian accelerated molecular dynamics with the weighted ensemble method: a hybrid method improves thermodynamic and kinetic sampling.” Journal of Chemical Theory and Computation 17.21 (2021): 7938-7951. DOI: https://doi.org/10.1021/acs.jctc.1c00770 Journal Cover Art

2. Surl-Hee Ahn * †, Christian Seitz, Vinicius Wilian D. Cruzeiro, J. Andrew McCammon, and Andreas W. Goetz. “Data for Molecular Dynamics Simulations of Escherichia Coli Cytochrome bd Oxidase with the Amber Force Field.” Data in Brief 38 (2021): 107401. DOI: https://doi.org/10.1016/j.dib.2021.107401

3. Terra Sztain, Surl-Hee Ahn *, Anthony T. Bogetti, Lorenzo Casalino, Jory A. Goldsmith, Ryan S. McCool, Fiona L. Kearns, Francisco Acosta-Reyes, Suvrajit Maji, Ghoncheh Mashayekhi, J. Andrew McCammon, Abbas Ourmazd, Joachim Frank, Jason S. McLellan, Lillian T. Chong, and Rommie E. Amaro. “A Glycan Gate Controls Opening of the SARS-CoV-2 Spike Protein.” Nature Chemistry 13.10 (2021): 963-968. DOI: https://doi.org/10.1038/s41557-021-00758-3

4. Surl-Hee Ahn *, Sanbo Qin, Jason Z. Zhang, J. Andrew McCammon, Jin Zhang, and Huan-Xiang Zhou. “Characterizing protein kinase A (PKA) subunits as macromolecular regulators of PKA RI⍺ liquid-liquid phase separation.” The Journal of Chemical Physics 154.22 (2021): 221101. DOI: https://doi.org/10.1063/5.0049810 Selected as Editor’s Pick & 2021 Editors’ Choice Collection

5. Lorenzo Casalino, Abigail Dommer, Zied Gaieb, Emilia Barros, Terra Sztain, Surl-Hee Ahn, Anda Trifan, Alexander Brace, Anthony Bogetti, Heng Ma, Hyungro Lee, Matteo Turilli, Syma Khalid, Lillian Chong, Carlos Simmerling, David Hardy, Julio Maia, James Phillips, Thorsten Kurth, Abraham Stern, Lei Huang, John McCalpin, Mahidar Tatineni, Tom Gibbs, John Stone, Shantenu Jha, Arvind Ramanathan, and Rommie Amaro. “AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics.” The International Journal of High Performance Computing Applications April (2021). DOI: https://doi.org/10.1177/10943420211006452

6. Surl-Hee Ahn, Benjamin R. Jagger, and Rommie E. Amaro. “Ranking of Ligand Binding Kinetics Using a Weighted Ensemble Approach and Comparison with a Multiscale Milestoning Approach.” Journal of Chemical Information and Modeling 60.10 (2020): 5340-5352. DOI: http://doi.org/10.1021/acs.jcim.9b00968

7. Surl-Hee Ahn †  and Jay W. Grate †. “Foldamer Architectures of Triazine-Based Sequence-Defined Polymers Investigated with Molecular Dynamics Simulations and Enhanced Sampling Methods.” The Journal of Physical Chemistry B 123.44 (2019): 9364-9377. DOI: http://doi.org/10.1021/acs.jpcb.9b06067 Journal Cover Art

8. Surl-Hee Ahn, Anne Granger, Matthew M. Rankin, Carol J. Lam, Aaron R. Cox, and Jake A. Kushner. “Tamoxifen Suppresses Pancreatic β-cell Proliferation in Mice.” PLOS ONE 14.9 (2019): e0214829. DOI: http://doi.org/10.1371/journal.pone.0214829

9. Hee Sun Lee, Surl-Hee Ahn, and Eric F. Darve. “The Multi-Dimensional Generalized Langevin Equation for Conformational Motion of Proteins.” The Journal of Chemical Physics 150.17 (2019): 174113. DOI: http://doi.org/10.1063/1.5055573

10. Surl-Hee Ahn † , Jay W. Grate, and Eric F. Darve. “Investigating the Role of Non-Covalent Interactions in Conformation and Assembly of Triazine-Based Sequence-Defined Polymers.” The Journal of Chemical Physics 149.7 (2018): 072330. DOI: http://doi.org/10.1063/1.5024552

11. Surl-Hee Ahn † , Jay W. Grate, and Eric F. Darve. “Efficiently Sampling Conformations and Pathways Using the Concurrent Adaptive Sampling Algorithm.” The Journal of Chemical Physics 147.7 (2017): 074115. DOI: http://doi.org/10.1063/1.4999097

12. Hee Sun Lee, Surl-Hee Ahn, and Eric F. Darve. “Building a Coarse-Grained Model Based on the Mori-Zwanzig Formalism.” MRS Online Proceedings Library Archive 1753 (2015).  DOI: http://doi.org/10.1557/opl.2015.185

† Corresponding author, * Co-first author