Year |
Citation |
Score |
2024 |
Lawal MM, Roy P, McCullagh M. Role of ATP Hydrolysis and Product Release in the Translocation Mechanism of SARS-CoV-2 NSP13. The Journal of Physical Chemistry. B. PMID 38175211 DOI: 10.1021/acs.jpcb.3c06714 |
0.345 |
|
2023 |
Roy P, Walter Z, Berish L, Ramage H, McCullagh M. Motif-VI Loop Acts as a Nucleotide Valve in the West Nile Virus NS3 Helicase. Biorxiv : the Preprint Server For Biology. PMID 38077049 DOI: 10.1101/2023.11.30.569434 |
0.33 |
|
2023 |
Lawal MM, Roy P, McCullagh M. The Role of ATP Hydrolysis and Product Release in the Translocation Mechanism of SARS-CoV-2 NSP13. Biorxiv : the Preprint Server For Biology. PMID 37808802 DOI: 10.1101/2023.09.28.560057 |
0.347 |
|
2023 |
Sasmal S, McCullagh M, Hocky GM. Reaction Coordinates for Conformational Transitions Using Linear Discriminant Analysis on Positions. Journal of Chemical Theory and Computation. PMID 37130367 DOI: 10.1021/acs.jctc.3c00051 |
0.757 |
|
2022 |
Klem H, Hocky GM, McCullagh M. Size-and-Shape Space Gaussian Mixture Models for Structural Clustering of Molecular Dynamics Trajectories. Journal of Chemical Theory and Computation. PMID 35483073 DOI: 10.1021/acs.jctc.1c01290 |
0.71 |
|
2021 |
Klem H, McCullagh M, Paton RS. Modeling Catalysis in Allosteric Enzymes: Capturing Conformational Consequences. Topics in Catalysis. 65: 165-186. PMID 36304771 DOI: 10.1007/s11244-021-01521-1 |
0.752 |
|
2021 |
Weber R, McCullagh M. Role of ATP in the RNA Translocation Mechanism of SARS-CoV-2 NSP13 Helicase. The Journal of Physical Chemistry. B. 125: 8787-8796. PMID 34328740 DOI: 10.1021/acs.jpcb.1c04528 |
0.314 |
|
2020 |
Du Pont KE, Sexton NR, McCullagh M, Ebel GD, Geiss BJ. A Hyperactive Kunjin Virus NS3 Helicase Mutant Demonstrates Increased Dissemination and Mortality in Mosquitoes. Journal of Virology. PMID 32699093 DOI: 10.1128/Jvi.01021-20 |
0.333 |
|
2020 |
Lake PT, Davidson RB, Klem H, Hocky GM, McCullagh M. Residue-Level Allostery Propagates Through the Effective Coarse-Grained Hessian. Journal of Chemical Theory and Computation. PMID 32251581 DOI: 10.1021/Acs.Jctc.9B01149 |
0.697 |
|
2020 |
Davidson RB, Hendrix J, Geiss BJ, McCullagh M. RNA-Dependent Structures of the RNA-Binding Loop in the Flavivirus NS3 Helicase. The Journal of Physical Chemistry. B. PMID 32105483 DOI: 10.1021/Acs.Jpcb.0C00457 |
0.773 |
|
2019 |
Du Pont KE, Davidson RB, McCullagh M, Geiss BJ. Motif V regulates energy transduction between the flavivirus NS3 ATPase and RNA-binding cleft. The Journal of Biological Chemistry. PMID 31914411 DOI: 10.1074/Jbc.Ra119.011922 |
0.777 |
|
2019 |
Remington JM, McCullagh M, Kohler B. Molecular Dynamics Simulations of 2-Aminopurine-Labeled Dinucleoside Monophosphates Reveal Multiscale Stacking Kinetics. The Journal of Physical Chemistry. B. PMID 30767498 DOI: 10.1021/Acs.Jpcb.8B12172 |
0.336 |
|
2019 |
Davidson RB, McCullagh M. Theoretical Modeling of the RNA-Enhanced NTPase Activity of Dengue and Zika NS3 Helicases Biophysical Journal. 116: 434a-435a. DOI: 10.1016/J.Bpj.2018.11.2340 |
0.72 |
|
2019 |
Davidson RB, McCullagh M. Lβ3β4 Conformations of the Flaviviridae NS3h Protein Biophysical Journal. 116: 434a. DOI: 10.1016/J.Bpj.2018.11.2339 |
0.706 |
|
2018 |
Votaw KA, McCullagh M. Characterization of the Search Complex and Recognition Mechanism of the AlkD DNA Glycosylase. The Journal of Physical Chemistry. B. PMID 30525620 DOI: 10.1021/Acs.Jpcb.8B09555 |
0.313 |
|
2018 |
Anderson J, Lake PT, McCullagh M. The Initial Aggregation and Ordering Mechanism of Diphenylalanine From Microsecond All-Atom Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 30511861 DOI: 10.1021/Acs.Jpcb.8B10335 |
0.334 |
|
2018 |
Mattson MA, Green TD, Lake PT, McCullagh M, Krummel AT. Elucidating Structural Evolution of Perylene Diimide Aggregates Using Vibrational Spectroscopy and Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 29683669 DOI: 10.1021/Acs.Jpcb.8B02355 |
0.334 |
|
2018 |
Davidson RB, Hendrix J, Geiss BJ, McCullagh M. Allostery in the dengue virus NS3 helicase: Insights into the NTPase cycle from molecular simulations. Plos Computational Biology. 14: e1006103. PMID 29659571 DOI: 10.1371/Journal.Pcbi.1006103 |
0.79 |
|
2018 |
Du Pont KE, Davidson RB, Geiss BJ, McCullagh M. Molecular Analysis of Dengue NS3 Helicase Function Biophysical Journal. 114: 233a. DOI: 10.1016/J.Bpj.2017.11.1299 |
0.707 |
|
2017 |
Lake PT, McCullagh M. IS-SPA: An Implicit Treatment of the Non-polar Component to Solvation for Simulating Molecular Aggregation. Journal of Chemical Theory and Computation. PMID 29120632 DOI: 10.1021/Acs.Jctc.7B00698 |
0.35 |
|
2017 |
Davidson RB, Geiss BJ, McCullagh M. Molecular Allostery in Dengue NS3 Helicase along the ATP Hydrolysis Cycle Biophysical Journal. 112: 497a. DOI: 10.1016/J.Bpj.2016.11.2689 |
0.75 |
|
2016 |
McCullagh P, Lake PT, McCullagh M. Deriving Coarse-grained Charges from All-atom Systems: An Analytic Solution. Journal of Chemical Theory and Computation. PMID 27541500 DOI: 10.1021/Acs.Jctc.6B00507 |
0.312 |
|
2016 |
McCullagh M, Davidson R. The Coupling of ATP Hydrolysis to RNA Translocation in Dengue Virus NS3 Helicase: Insights from Molecular Dynamics Biophysical Journal. 110: 381a. DOI: 10.1016/J.Bpj.2015.11.2059 |
0.749 |
|
2015 |
Baker JL, Courtemanche N, Parton DL, McCullagh M, Pollard TD, Voth GA. Electrostatic interactions between the Bni1p Formin FH2 domain and actin influence actin filament nucleation. Structure (London, England : 1993). 23: 68-79. PMID 25482541 DOI: 10.1016/J.Str.2014.10.014 |
0.497 |
|
2015 |
Baker JL, Courtemanche N, Parton DL, McCullagh M, Pollard TD, Voth GA. Actin Filament Nucleation is Influenced by Electrostatic Interactions with the Bni1p Formin FH2 Domain Biophysical Journal. 108: 508a. DOI: 10.1016/J.Bpj.2014.11.2782 |
0.497 |
|
2014 |
McCullagh M, Saunders MG, Voth GA. Unraveling the mystery of ATP hydrolysis in actin filaments. Journal of the American Chemical Society. 136: 13053-8. PMID 25181471 DOI: 10.1021/Ja507169F |
0.659 |
|
2014 |
Hariharan M, Siegmund K, Saurel C, McCullagh M, Schatz GC, Lewis FD. Thymine photodimer formation in DNA hairpins. Unusual conformations favor (6 - 4) vs. (2 + 2) adducts. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 13: 266-71. PMID 24212351 DOI: 10.1039/C3Pp50283J |
0.45 |
|
2014 |
Neelakandan PP, Zeidan TA, McCullagh M, Schatz GC, Vura-Weis J, Kim CH, Wasielewski MR, Lewis FD. Ground and excited state electronic spectra of perylenediimide dimers with flexible and rigid geometries in DNA conjugates Chemical Science. 5: 973-981. DOI: 10.1039/C3Sc52908H |
0.447 |
|
2013 |
Dama JF, Sinitskiy AV, McCullagh M, Weare J, Roux B, Dinner AR, Voth GA. The Theory of Ultra-Coarse-Graining. 1. General Principles. Journal of Chemical Theory and Computation. 9: 2466-80. PMID 26583735 DOI: 10.1021/Ct4000444 |
0.759 |
|
2013 |
McCullagh M, Voth GA. Unraveling the role of the protein environment for [FeFe]-hydrogenase: a new application of coarse-graining. The Journal of Physical Chemistry. B. 117: 4062-71. PMID 23484958 DOI: 10.1021/Jp402441S |
0.497 |
|
2013 |
Dama JF, Sinitskiy AV, McCullagh M, Weare J, Roux B, Dinner AR, Voth GA. The theory of ultra-coarse-graining. 1. General principles Journal of Chemical Theory and Computation. 9: 2466-2480. DOI: 10.1021/ct4000444 |
0.702 |
|
2012 |
Neelakandan PP, McCullagh M, Schatz GC, Lewis FD. Electronic interactions in helical stacked arrays of the modified DNA base pyrrolocytosine. The Journal of Physical Chemistry. B. 116: 5199-204. PMID 22486518 DOI: 10.1021/Jp302385C |
0.409 |
|
2012 |
McCullagh M, Franco I, Ratner MA, Schatz GC. Defects in DNA: Lessons from molecular motor design Journal of Physical Chemistry Letters. 3: 689-693. DOI: 10.1021/Jz201649K |
0.458 |
|
2012 |
Pan Z, Hariharan M, Arkin JD, Jalilov AS, McCullagh M, Schatz GC, Lewis FD. Erratum: Electron donor-acceptor interactions with flanking purines influence the efficiency of thymine photodimerization (Journal of the American Chemical Society (2011) 133 (20793-20798) DOI: 10.1021/ja205460f) Journal of the American Chemical Society. 134. DOI: 10.1021/Ja2117156 |
0.37 |
|
2011 |
Pan Z, Hariharan M, Arkin JD, Jalilov AS, McCullagh M, Schatz GC, Lewis FD. Electron donor-acceptor interactions with flanking purines influence the efficiency of thymine photodimerization. Journal of the American Chemical Society. 133: 20793-8. PMID 22032333 DOI: 10.1021/Ja205460F |
0.486 |
|
2011 |
McCullagh M, Franco I, Ratner MA, Schatz GC. DNA-based optomechanical molecular motor. Journal of the American Chemical Society. 133: 3452-9. PMID 21341796 DOI: 10.1021/Ja109071A |
0.713 |
|
2011 |
Pan Z, McCullagh M, Schatz GC, Lewis FD. Conformational control of thymine photodimerization in purine-containing trinucleotides Journal of Physical Chemistry Letters. 2: 1432-1438. DOI: 10.1021/Jz200532W |
0.458 |
|
2010 |
Hariharan M, McCullagh M, Schatz GC, Lewis FD. Conformational control of thymine photodimerization in single-strand and duplex DNA containing locked nucleic acid TT steps. Journal of the American Chemical Society. 132: 12856-8. PMID 20735128 DOI: 10.1021/Ja106203Q |
0.452 |
|
2010 |
McCullagh M, Hariharan M, Lewis FD, Markovitsi D, Douki T, Schatz GC. Conformational control of TT dimerization in DNA conjugates. A molecular dynamics study. The Journal of Physical Chemistry. B. 114: 5215-21. PMID 20307059 DOI: 10.1021/Jp100983T |
0.49 |
|
2010 |
Hariharan M, McCullagh M, Schatz GC, Lewis FD. Erratum: Conformational control of thymine photodimerization in single-strand and duplex DNA containing locked nucleic acid TT steps (Journal of the American Chemical Society (2010) 132 (12856-12858)) Journal of the American Chemical Society. 132. DOI: 10.1021/Ja108528Q |
0.423 |
|
2008 |
McCullagh M, Zhang L, Karaba AH, Zhu H, Schatz GC, Lewis FD. Effect of loop distortion on the stability and structural dynamics of DNA hairpin and dumbbell conjugates. The Journal of Physical Chemistry. B. 112: 11415-21. PMID 18707160 DOI: 10.1021/Jp802378A |
0.466 |
|
2008 |
McCullagh M, Prytkova T, Tonzani S, Winter ND, Schatz GC. Modeling self-assembly processes driven by nonbonded interactions in soft materials. The Journal of Physical Chemistry. B. 112: 10388-98. PMID 18636770 DOI: 10.1021/Jp803192U |
0.749 |
|
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