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Martin McCullagh
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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, ...
Journal of chemical theory and computation 9 (5), 2466-2480, 2013
1852013
Unraveling the mystery of ATP hydrolysis in actin filaments
M McCullagh, MG Saunders, GA Voth
Journal of the American Chemical Society 136 (37), 13053-13058, 2014
942014
Modeling self-assembly processes driven by nonbonded interactions in soft materials
M McCullagh, T Prytkova, S Tonzani, ND Winter, GC Schatz
The Journal of Physical Chemistry B 112 (34), 10388-10398, 2008
942008
Conformational control of TT dimerization in DNA conjugates. A molecular dynamics study
M McCullagh, M Hariharan, FD Lewis, D Markovitsi, T Douki, GC Schatz
The Journal of Physical Chemistry B 114 (15), 5215-5221, 2010
812010
DNA-based optomechanical molecular motor
M McCullagh, I Franco, MA Ratner, GC Schatz
Journal of the American Chemical Society 133 (10), 3452-3459, 2011
682011
Electron donor–acceptor interactions with flanking purines influence the efficiency of thymine photodimerization
Z Pan, M Hariharan, JD Arkin, AS Jalilov, M McCullagh, GC Schatz, ...
Journal of the American Chemical Society 133 (51), 20793-20798, 2011
562011
Electron donor–acceptor interactions with flanking purines influence the efficiency of thymine photodimerization
Z Pan, M Hariharan, JD Arkin, AS Jalilov, M McCullagh, GC Schatz, ...
Journal of the American Chemical Society 133 (51), 20793-20798, 2011
542011
Unraveling the role of the protein environment for [FeFe]-hydrogenase: A new application of coarse-graining
M McCullagh, GA Voth
The Journal of Physical Chemistry B 117 (15), 4062-4071, 2013
522013
Conformational control of thymine photodimerization in single-strand and duplex DNA containing locked nucleic acid TT steps
M Hariharan, M McCullagh, GC Schatz, FD Lewis
Journal of the American Chemical Society 132 (37), 12856-12858, 2010
432010
Allostery in the dengue virus NS3 helicase: Insights into the NTPase cycle from molecular simulations
RB Davidson, J Hendrix, BJ Geiss, M McCullagh
PLoS Computational Biology 14 (4), e1006103, 2018
382018
Conformational control of thymine photodimerization in purine-containing trinucleotides
Z Pan, M McCullagh, GC Schatz, FD Lewis
The Journal of Physical Chemistry Letters 2 (12), 1432-1438, 2011
332011
Electrostatic interactions between the Bni1p Formin FH2 domain and actin influence actin filament nucleation
JL Baker, N Courtemanche, DL Parton, M McCullagh, TD Pollard, ...
Structure 23 (1), 68-79, 2015
272015
Photodissociation of iodide excited at 193 nm: Stability of highly rotationally excited radicals to C–D fission
DE Szpunar, Y Liu, MJ McCullagh, LJ Butler, J Shu
The Journal of chemical physics 119 (10), 5078-5084, 2003
272003
Motif V regulates energy transduction between the flavivirus NS3 ATPase and RNA-binding cleft
KE Du Pont, RB Davidson, M McCullagh, BJ Geiss
Journal of Biological Chemistry 295 (6), 1551-1564, 2020
232020
Ground and excited state electronic spectra of perylenediimide dimers with flexible and rigid geometries in DNA conjugates
PP Neelakandan, TA Zeidan, M McCullagh, GC Schatz, J Vura-Weis, ...
Chemical Science 5 (3), 973-981, 2014
222014
Size-and-shape space gaussian mixture models for structural clustering of molecular dynamics trajectories
H Klem, GM Hocky, M McCullagh
Journal of chemical theory and computation 18 (5), 3218-3230, 2022
212022
Effect of loop distortion on the stability and structural dynamics of DNA hairpin and dumbbell conjugates
M McCullagh, L Zhang, AH Karaba, H Zhu, GC Schatz, FD Lewis
The Journal of Physical Chemistry B 112 (36), 11415-11421, 2008
212008
Residue-level allostery propagates through the effective coarse-grained hessian
PT Lake, RB Davidson, H Klem, GM Hocky, M McCullagh
Journal of chemical theory and computation 16 (5), 3385-3395, 2020
192020
Conserved motifs in the flavivirus NS3 RNA helicase enzyme
KE Du Pont, M McCullagh, BJ Geiss
Wiley Interdisciplinary Reviews: RNA 13 (2), e1688, 2022
172022
Elucidating structural evolution of perylene diimide aggregates using vibrational spectroscopy and molecular dynamics simulations
MA Mattson, TD Green, PT Lake, M McCullagh, AT Krummel
The Journal of Physical Chemistry B 122 (18), 4891-4900, 2018
172018
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Articles 1–20