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The Journal of Physical Chemistry. B|October 12, 2019
Foldamer Architectures of Triazine-Based Sequence-Defined Polymers Investigated with Molecular Dynamics Simulations and Enhanced Sampling MethodsSurl-Hee Ahn, Jay W Grate
The Journal of Chemical Physics|August 24, 2018
Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymersSurl-Hee Ahn, Jay W Grate, Eric F Darve
Journal of Chemical Information and Modeling|April 22, 2020
Ranking of Ligand Binding Kinetics Using a Weighted Ensemble Approach and Comparison with a Multiscale Milestoning ApproachSurl-Hee Ahn, Benjamin R Jagger, Rommie E Amaro
The Journal of Chemical Physics|May 10, 2019
The multi-dimensional generalized Langevin equation for conformational motion of proteinsHee Sun Lee, Surl-Hee Ahn, Eric F Darve
Frontiers in Molecular Biosciences|June 27, 2022
Investigating Intrinsically Disordered Proteins With Brownian DynamicsSurl-Hee Ahn, Gary A Huber, J Andrew McCammon
The Journal of Chemical Physics|August 24, 2017
Efficiently sampling conformations and pathways using the concurrent adaptive sampling (CAS) algorithmSurl-Hee Ahn, Jay W Grate, Eric F Darve
Journal of Chemical Theory and Computation|January 31, 2023
DeepWEST: Deep Learning of Kinetic Models with the Weighted Ensemble Simulation Toolkit for Enhanced SamplingAnupam Anand Ojha, Saumya Thakur, Surl-Hee Ahn, et al.
Journal of Chemical Theory and Computation|November 30, 2021
Gaussian-Accelerated Molecular Dynamics with the Weighted Ensemble Method: A Hybrid Method Improves Thermodynamic and Kinetic SamplingSurl-Hee Ahn, Anupam A Ojha, Rommie E Amaro, et al.
Journal of Chemical Theory and Computation|June 24, 2026
Accelerating Free Energy Exploration Using Parallelizable Gaussian Accelerated Molecular Dynamics (ParGaMD)Siddharth Sonti, Anugraha Thyagatur, Hung-Yu Wan, et al.
Data in Brief|October 8, 2021
Data for molecular dynamics simulations of Escherichia coli cytochrome bd oxidase with the Amber force fieldSurl-Hee Ahn, Christian Seitz, Vinícius Wilian D Cruzeiro, et al.
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