McCullagh Group Publications

Molecular Dynamics Simulations of 2-Aminopurine-Labeled Dinucleoside Monophosphates Reveal Multiscale Stacking Kinetics

J. M. Remington, M. McCullagh, B. Kohler (2019)

Journal of Physical Chemistry B, XXXX, XXX, XXX-XXX

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Characterization of the Search Complex and Recognition Mechanism of the AlkD DNA Glycosylase

K. A. Votaw, M. McCullagh (2019)

Journal of Physical Chemistry B, 123, 1, 95-105

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The Initial Aggregation and Ordering Mechanism of Diphenylalanine From Microsecond All-Atom Molecular Dynamics Simulations

J. Anderson, P. T. Lake, M. McCullagh (2018)

Journal of Physical Chemistry B, 122, 51, 12331-12341

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Elucidating Structural Evolution of Perylene Diimide Aggregates Using Vibrational Spectroscopy and Molecular Dynamics Simulations

M. Mattson, T. Green, P. T. Lake, M. McCullagh, A. Krummel (2018)

Journal of Physical Chemistry B, 122(18), 4891-4900

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Allostery in the dengue virus NS3 helicase: Insights into the NTPase cycle from molecular simulations

R. B. Davidson, J. Hendrix, B. J. Geiss, M. McCullagh (2018)

PLOS Computational Biology, 14(4): e1006103

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

P. T. Lake, M. McCullagh (2017)

Journal of Chemical Theory and Computation, 13(12), 5911-5924

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Self-Assembly of Perylenediimide-Single-Stand-DNA Conjugates: Employing Hydrophobic Interactions and DNA Base-Pairing To Create a Diverse Structural Space

A. K. Mishra, H. Weissman, E. Krieg, K. Vatow, M. McCullagh, G. Rybtchinski, F. D. Lewis (2017)

Chemistry: A European Journal, 23, 43, 10328-10337

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

P McCullagh, PT Lake, M McCullagh (2016)

Journal of Chemical Theory and Computation, 12(9), 4390-4399

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Electrostatic Interactions between the Bni1p Formin FH2 Domain and Actin Influence Actin Filament Nucleation

JL Baker, N Courtemanche, DL Parton, M McCullagh, TD Pollard, and GA Voth (2015)

Structure, 23, 68-79

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Unraveling the Mystery of ATP Hydrolysis in Actin Filaments

M McCullagh, MG Saunders, and GA Voth (2014)

Journal of the American Chemical Society, 136, 13053-13058

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Unraveling the Role of the Protein Environment for [FeFe]-Hydrogenase: A New Application for Coarse-Graining

M McCullagh and GA Voth (2013)

Journal of Physical Chemistry B, 117, 4062-4071

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

JF Dama, AV Sinitskiy, M McCullagh, J Weare, B Roux, AR Dinner, GA Voth (2013)

Journal of Chemical Theory and Computation, 8, 2466-2480

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Thymine photodimer formation in DNA hairpins. Unusual conformations favor (6 − 4) vs. (2 + 2) adducts

M Hariharan, K Seigmund, C Saurel, M McCullagh, GC Schatz and FD Lewis (2014)

Photochemical and Photobiological Sciences, 13, 266-271

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