Center for Multiscale Theory and Simulation


Martin McCullagh

Post Doctoral Fellow
Voth Group
Department of Chemistry
University of Chicago

Martin McCullagh received his B.Sc. (highest honors) in chemistry and math from Emory University in 2005.  Moving to Northwestern University in 2005, he studied computational and theoretical chemistry in the group of Professor George Schatz.   Martin received his Ph. D in 2010 from Northwestern and remained in the Schatz group as a postdoc for six months.  In July 2011, he joined the Voth group at the University of Chicago as a postdoctoral scholar.  Martin was awarded the Ruth L. Kirschstein National Research Service Award (NRSA) postdoctoral fellowship in May of 2012.  His current work focuses on understanding energy transduction in DNA translocation by helicases and using biology to inspire cheaper alternate fuel sources. 

Research Interests

I am interested in how energy is transduced and transferred in biological systems.  Energy transduction is an important part of any machine.  Molecular machines use molecular components to convert energy from one form to another.   The current state of the art in molecular machines is to use one of a select number of energy transducing moieties (such as azobenzene) as building blocks for larger machines.  Biological machines, such as ATPases, have evolved to effectively and efficiently transduce energy in ways that are not currently understood.  A thorough understanding of these motor proteins has the potential to drastically improve the field of molecular machines. Computational techniques such as molecular dynamics (MD) are invaluable resources that can help us understand these proteins.  Biological machines, however, are often too large or too complex for traditional MD thus requiring the use of multiscale and potentially multi-state coarse-graining.


  1. P. P. Neelakandan, M. McCullagh, G. C. Schatz, and F. D. Lewis. Electronic Interactions in Helical Stacked Arrays of the Modified DNA Base Pyrrolocytosine. J. Phys. Chem. B, 2012, 116, 5199-5204
  2. M. McCullagh, I. Franco, M. A. Ratner and G. C. Schatz. Defects in DNA: Lessons from Molecular Motor Design, J. Phys. Chem. Lett., 2012, 3, 689-693.
  3. M. McCullagh and G. C. Schatz. Theoretical Studies of Thymine-Thymine Photodimerization: Using Ground State Dynamics to Model Photoreaction in Ed. J. Leszczynski and M. K. ShuklaPractical Aspects of Computational Chemistry I Springer, Berlin, 2012.
  4. 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., 2011, 133, 20793-20798.
  5. Z. Pan, M. McCullagh, G. C. Schatz and F. D. Lewis. Conformational Control of Thymine Photodimerization in Purine-Containing Trinucleotides, J. Phys. Chem. Lett., 2011, 2, 1432-1438.
  6. M. McCullagh, I. Franco, M. A. Ratner and G. C. Schatz. DNA-based optomechanical motor, J. Am. Chem. Soc., 2011, 133, 3452-3459. Featured in L. Zyga, Researchers turn photons into work using DNA., March 10 2011.
  7. M. Hariharan, M. McCullagh, G. C. Schatz and F. D. Lewis. Conformational Control of Thymine Photodimerization in Single-Strand and Duplex DNA Containing Locked Nucleic Acid TT Steps, J. Am. Chem. Soc., 2010, 132, 12856-12858.
  8. M. McCullagh, M. Hariharan, F. D. Lewis, D. Markovitsi, T. Douki and G. C. Schatz Conformational Control of TT Dimerization in DNA Conjugates. A Molecular Dynamics Study, J. Phys. Chem. B,2010, 114, 5215-5221.
  9. M. McCullagh, L. Zhang, A. H. Karaba, H. Zhu, G. C. Schatz and F. D. Lewis. E_ect of loop distortion on the stability and structural dynamics of DNA hairpin and dumbbell conjugates , J. Phys. Chem. B, 2008, 112, 11415-11421.
  10. M. McCullagh, 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, 2008, 112, 10388-10398.
  11. B. Tejerina, E. Brezinski, M. McCullagh and G. C. Schatz. Coarse Grain Lipid Simulator, DOI: 10254/nanohub-r5171.2, 2008.
  12. D. E. Szpunar, Y. Liu, M. McCullagh, L. J. Butler and 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., 2003, 119, 5078-5084.