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5 results in Authors: Surl-Hee Ahn

Theoretical and Computational Chemistry

DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling

Anupam Ojha, Saumya Thakur, Surl-Hee Ahn, Rommie Amaro

Version 3 posted 02 December 2022

929

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Theoretical and Computational Chemistry

Gaussian accelerated molecular dynamics with the weighted ensemble method: a hybrid method improves thermodynamic and kinetic sampling

Surl-Hee Ahn, Anupam Ojha, Rommie Amaro, James McCammon

Version 2 posted 03 August 2021

1,293

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Biological and Medicinal Chemistry

Data for Molecular Dynamics Simulations of Escherichia Coli Cytochrome Bd Oxidase with the Amber Force Field

Surl-Hee Ahn, Christian Seitz, Vinicius Cruzeiro, James McCammon, Andreas Goetz

Version 1 posted 28 April 2021

518

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The Stability and Dynamics of Zeolite-Confined Gold Nanoclusters

Siddharth Sonti, Chenghan Sun, Zekun Chen, Robert Kowalski, Joseph Kowalski, Davide Donadio, Surl-Hee Ahn, Ambarish Kulkarni

Version 2 posted 27 June 2024

879

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Theoretical and Computational Chemistry

Accelerating free energy exploration using parallelizable Gaussian accelerated molecular dynamics (ParGaMD)

Siddharth Sonti, Anugraha Thyagatur, Hung-Yu Wan, Maxen Hamelynck, Roland Faller, Surl-Hee Ahn

Version 1 posted 28 May 2025

225

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