Ahn SH - Search Results

1

Stability and Dynamics of Zeolite-Confined Gold Nanoclusters.

Sonti S, Sun C, Chen Z, Kowalski RM, Kowalski JS, Donadio D, Ahn SH, Kulkarni AR. Sonti S, et al. Among authors: ahn sh. J Chem Theory Comput. 2024 Sep 12;20(18):8261-9. doi: 10.1021/acs.jctc.4c00978. Online ahead of print. J Chem Theory Comput. 2024. PMID: 39264121 Free PMC article.

2

DeepWEST: Deep Learning of Kinetic Models with the Weighted Ensemble Simulation Toolkit for Enhanced Sampling.

Ojha AA, Thakur S, Ahn SH, Amaro RE. Ojha AA, et al. Among authors: ahn sh. J Chem Theory Comput. 2023 Feb 28;19(4):1342-1359. doi: 10.1021/acs.jctc.2c00282. Epub 2023 Jan 31. J Chem Theory Comput. 2023. PMID: 36719802

3

Gaussian-Accelerated Molecular Dynamics with the Weighted Ensemble Method: A Hybrid Method Improves Thermodynamic and Kinetic Sampling.

Ahn SH, Ojha AA, Amaro RE, McCammon JA. Ahn SH, et al. J Chem Theory Comput. 2021 Dec 14;17(12):7938-7951. doi: 10.1021/acs.jctc.1c00770. Epub 2021 Nov 30. J Chem Theory Comput. 2021. PMID: 34844409 Free PMC article.

4

Optimization of the resampling method in the weighted ensemble simulation toolkit with parallelization and analysis (WESTPA).

Plotnikov D, Ahn SH. Plotnikov D, et al. Among authors: ahn sh. J Chem Phys. 2024 Jul 28;161(4):046101. doi: 10.1063/5.0197141. J Chem Phys. 2024. PMID: 39037142 No abstract available.

5

The multi-dimensional generalized Langevin equation for conformational motion of proteins.

Lee HS, Ahn SH, Darve EF. Lee HS, et al. Among authors: ahn sh. J Chem Phys. 2019 May 7;150(17):174113. doi: 10.1063/1.5055573. J Chem Phys. 2019. PMID: 31067888

6

Efficiently sampling conformations and pathways using the concurrent adaptive sampling (CAS) algorithm.

Ahn SH, Grate JW, Darve EF. Ahn SH, et al. J Chem Phys. 2017 Aug 21;147(7):074115. doi: 10.1063/1.4999097. J Chem Phys. 2017. PMID: 28830168

7

Investigating Intrinsically Disordered Proteins With Brownian Dynamics.

Ahn SH, Huber GA, McCammon JA. Ahn SH, et al. Front Mol Biosci. 2022 Jun 8;9:898838. doi: 10.3389/fmolb.2022.898838. eCollection 2022. Front Mol Biosci. 2022. PMID: 35755809 Free PMC article.

8

Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymers.

Ahn SH, Grate JW, Darve EF. Ahn SH, et al. J Chem Phys. 2018 Aug 21;149(7):072330. doi: 10.1063/1.5024552. J Chem Phys. 2018. PMID: 30134719

9

Erratum: "Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymers" [J. Chem. Phys. 149, 072330 (2018)].

Ahn SH, Grate JW, Darve EF. Ahn SH, et al. J Chem Phys. 2019 May 7;150(17):179901. doi: 10.1063/1.5099377. J Chem Phys. 2019. PMID: 31067890 No abstract available.

10

Targeting Tuberculosis: Novel Scaffolds for Inhibiting Cytochrome bd Oxidase.

Seitz C, Ahn SH, Wei H, Kyte M, Cook GM, Krause KL, McCammon JA. Seitz C, et al. Among authors: ahn sh. J Chem Inf Model. 2024 Jul 8;64(13):5232-5241. doi: 10.1021/acs.jcim.4c00344. Epub 2024 Jun 14. J Chem Inf Model. 2024. PMID: 38874541

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