个人简介

Ph.D., Northwestern University

研究领域

Computational and Theoretical Chemistry

We employ computational and theoretical chemistry tools to study phenomena in Biology. In particular we are interested in how Biology achieves control of energy transduction and self-assembly. Protein-DNA complexes provide a nice set of basis set for such studies.

近期论文

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Unraveling the Mystery of ATP Hydrolysis in Actin Filaments. J. Am. Chem. Soc., 136, 13053-13058, 2014. M. McCullagh, M. A. Saunders, G. A. Voth. Thymine Photodimer Formation in DNA Hairpins. Unusual Conformations (6-4) vs. (2+2) Adducts. Photochem. Photobio. Sci., 13, 266-271, 2014. M. Hariharan, K. Siegmund, C. Saurel, M. McCullagh, G. C. Schatz, and F. D. Lewis. M. McCullagh, G. A. Voth. Unraveling the Role of the Protein Environment for [FeFe]-Hydrogenase: A New Application for Coarse-Graining. J. Phys. Chem. B, 117, 4062-4071, 2013. J. F. Dama, A. V. Sinitskiy, M. McCullagh, J. Weare, B. Roux, A. R. Dinner, G. A. Voth. The Theory of Ultra-Coarse-Graining. 1. General Principles. J. Chem. Theor. Comput., 9, 2466-2480, 2013. P. P. Neelakandan, M. McCullagh, G. C. Schatz, F. D. Lewis. Electronic Interactions in Helical Stacked Arrays of the Modified DNA Base Pyrrolocytosine. J. Phys. Chem. B, 116, 5199-5204, 2012. M. McCullagh, I. Franco, M. A. Ratner, G. C. Schatz. Defects in DNA: Lessons from Molecular Motor Design. J. Phys. Chem. Lett., 3, 689-693, 2012. M. McCullagh, G. C. Schatz. Theoretical Studies of Thymine-Thymine Photodimerization: Using Ground State Dynamics to Model Photoreaction. in Ed. J. Leszczynski and M. K. Shula Practical Aspects of Computational Chemistry I. Springer Berlin, 2012. Z. Pan, M. Hariharan, J. D. Arkin, A. S. Jalilov, M. McCullagh, G. C. Schatz and F. D. Lewis. Electron Donor-Acceptor Interactions with Flanking Purines Influence the Efficiency of Thymine Photodimerization. J. Am. Chem. Soc., 133, 20793-20798, 2011. Z. Pan, M. McCullagh, G. C. Schatz, F. D. Lewis. Conformational Control of Thymine Photodimerization in Purine-Containing Trinucleotides. J. Phys. Chem B, 2, 1432-1438, 2011. M. McCullagh, I. Franco, M. A. Ratner, G. C. Schatz. DNA-based Optomechanical Molecular Motor. J. Am. Chem. Soc., 133, 3452-3459, 2011. M. Hariharan, M. McCullagh, G. C. Schatz, F. D. Lewis. Conformational Control of Thymine Photodimerization in Single-Strand and Duplex DNA Containing Locked Nucleic Acid TT Steps. J. Am. Chem. Soc., 132, 12856-12858, 2010. M. McCullagh, M. Hariharan, F. D. lewis, D. Markovitsi, T. Douki, G. C. Schatz. Conformational Control of TT Dimerization in DNA Conjugates. A Molecular Dynamics Study. J. Phys. Chem. B, 114, 5215-5221, 2010. M. McCullagh, L. Zhang, A. H. Karaba, H. Zhu, G. C. Schatz, F. D. Lewis. Effect of Loop Distortion on the Stability and Structural Dynamics of DNA Hairpin and Dumbbell Conjugates. J. Phys. Chem. B, 112, 11415-11421, 2008. M. McCulagh, T. Prytkova, S. Tonzani, N. D. Winter, G. C. Schatz. Modeling Self-assembly Processes Driven by Nonbonded Interactions in Soft Materials. J. Phys. Chem. B, 112, 10388-10398, 2008. D. E. Szpunar, Y. Liu, M. McCullagh, L. J. Bulter, J. Shu. Photodissociation of allyl-d2 iodide Excited at 193 nm: Stability of Highly Rotationally Excited H2CDCH2 Radicals to C-D Fission. J. Chem. Phys., 119, 5078-5084, 2003.