McCullagh M - Search Results

1

Reaction Coordinates for Conformational Transitions Using Linear Discriminant Analysis on Positions.

Sasmal S, McCullagh M, Hocky GM. Sasmal S, et al. Among authors: mccullagh m. J Chem Theory Comput. 2023 Jul 25;19(14):4427-4435. doi: 10.1021/acs.jctc.3c00051. Epub 2023 May 2. J Chem Theory Comput. 2023. PMID: 37130367 Free PMC article.

2

Implicit Solvation Using the Superposition Approximation (IS-SPA): An Implicit Treatment of the Nonpolar Component to Solvation for Simulating Molecular Aggregation.

Lake PT, McCullagh M. Lake PT, et al. Among authors: mccullagh m. J Chem Theory Comput. 2017 Dec 12;13(12):5911-5924. doi: 10.1021/acs.jctc.7b00698. Epub 2017 Nov 21. J Chem Theory Comput. 2017. PMID: 29120632

3

Residue-Level Allostery Propagates through the Effective Coarse-Grained Hessian.

Lake PT, Davidson RB, Klem H, Hocky GM, McCullagh M. Lake PT, et al. Among authors: mccullagh m. J Chem Theory Comput. 2020 May 12;16(5):3385-3395. doi: 10.1021/acs.jctc.9b01149. Epub 2020 Apr 17. J Chem Theory Comput. 2020. PMID: 32251581

4

Implicit Solvation Using the Superposition Approximation (IS-SPA): Extension to Peptides in a Polar Solvent.

Lake PT, Mattson MA, McCullagh M. Lake PT, et al. Among authors: mccullagh m. J Chem Theory Comput. 2021 Feb 9;17(2):703-713. doi: 10.1021/acs.jctc.0c01094. Epub 2021 Jan 11. J Chem Theory Comput. 2021. PMID: 33428425

5

Size-and-Shape Space Gaussian Mixture Models for Structural Clustering of Molecular Dynamics Trajectories.

Klem H, Hocky GM, McCullagh M. Klem H, et al. Among authors: mccullagh m. J Chem Theory Comput. 2022 May 10;18(5):3218-3230. doi: 10.1021/acs.jctc.1c01290. Epub 2022 Apr 28. J Chem Theory Comput. 2022. PMID: 35483073 Free PMC article.

6

Quantifying Unbiased Conformational Ensembles from Biased Simulations Using ShapeGMM.

Sasmal S, Pal T, Hocky GM, McCullagh M. Sasmal S, et al. Among authors: mccullagh m. J Chem Theory Comput. 2024 May 14;20(9):3492-3502. doi: 10.1021/acs.jctc.4c00223. Epub 2024 Apr 25. J Chem Theory Comput. 2024. PMID: 38662196 Free PMC article.

7

The Theory of Ultra-Coarse-Graining. 1. General Principles.

Dama JF, Sinitskiy AV, McCullagh M, Weare J, Roux B, Dinner AR, Voth GA. Dama JF, et al. Among authors: mccullagh m. J Chem Theory Comput. 2013 May 14;9(5):2466-80. doi: 10.1021/ct4000444. Epub 2013 Apr 10. J Chem Theory Comput. 2013. PMID: 26583735

8

Deriving Coarse-Grained Charges from All-Atom Systems: An Analytic Solution.

McCullagh P, Lake PT, McCullagh M. McCullagh P, et al. Among authors: mccullagh m. J Chem Theory Comput. 2016 Sep 13;12(9):4390-9. doi: 10.1021/acs.jctc.6b00507. Epub 2016 Aug 29. J Chem Theory Comput. 2016. PMID: 27541500

9

RNA-Dependent Structures of the RNA-Binding Loop in the Flavivirus NS3 Helicase.

Davidson RB, Hendrix J, Geiss BJ, McCullagh M. Davidson RB, et al. Among authors: mccullagh m. J Phys Chem B. 2020 Mar 26;124(12):2371-2381. doi: 10.1021/acs.jpcb.0c00457. Epub 2020 Mar 16. J Phys Chem B. 2020. PMID: 32105483

10

DNA-based optomechanical molecular motor.

McCullagh M, Franco I, Ratner MA, Schatz GC. McCullagh M, et al. J Am Chem Soc. 2011 Mar 16;133(10):3452-9. doi: 10.1021/ja109071a. Epub 2011 Feb 22. J Am Chem Soc. 2011. PMID: 21341796

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