Education, Honors, Awards

  • Assistant Professor, James Madison University, Harrisonburg, VA (2012-present)
  • NIH Ruth L. Kirschstein National Research Service Award Postdoctoral Fellow  (2011 – 2012)
  • Postdoctoral Scholar, The University of Chicago (2010 – 2012)
  • Ph.D., Chemical Physics, Indiana University (2010)
  • B.A., Chemistry, Wabash College, Crawfordsville, IN (2004)

Research Interests

  • Computational chemistry methods development
  • Protein dynamics/folding
  • Enzyme catalysis
  • Quantum chemistry

Research Description

The Sumner group uses and develops computational methods to study proteins and to probe fundamental chemical concepts like bonding

In our protein research, we aim to understand the structural properties of proteins as well as the catalytic mechanisms of enzymes. To accomplish these goals, we utilize molecular dynamics, a technique that generates molecular trajectories based on classical (Newton’s) equations of motion, and quantum chemical methods, a technique that can calculate bond breaking/formation energies. We are currently studying the protein folding mechanism of the pin1WW domain and the catalytic mechanisms of ubiquitin and histone acetyl transferases.

We are also developing a new quantum mechanical technique to study chemical properties like bonding and partial atomic charges. This technique is based on quantum hydrodynamics and involves computing electron trajectories.

Selected Recent Publications (undergraduate authors are underlined)

  • H. Bunn,  R. M. Soliday, I. Sumner and P. L. Raston “Far-infrared spectroscopic characterization of anti-vinyl alcohol” The Astrophysical Journal, 847. (2017), 67-72. DOI: 10.3847/1538-4357/aa8870
  • R. H. Wilson, S. Zamfir, and I. Sumner “Molecular dynamics simulations reveal a new role for a conserved active site asparagine in a ubiquitin-conjugating enzyme” J. Mol. Graph. Model. 76 (2017), 403-411. DOI: 10.1016/j.jmgm.2017.07.006
  • K. E. Du Pont, A. M. McKenzie, O. Kokhan, I. Sumner and C. E. Berndsen, "The Disulfide Bonds within BST-2 Enhance Tensile Strength during Viral Tethering." Biochemistry, 55 (2016) 940-947. DOI: 10.1021/acs.biochem.5b01362
  • T. A. Caldwell, I. Sumner and N. T. Wright, "Mechanical dissociation of the M-band titin/obscurin complex is directionally dependent." FEBS Lett., 589 (2015) 1735-1739. DOI: 10.1016/j.febslet.2015.05.023
  • I. Sumner and G. A. Voth, “Proton Transport Pathways in [NiFe]-Hydrogenase.” J. Phys. Chem. B, 116 (2012) 2917-2926.
  • I. Sumner and S. S. Iyengar, “Analysis of Hydrogen Tunneling in an Enzyme Active Site using von Neumann Measurements,” J. Chem. Theory and Comput., 6 (2010) 1698-1710.
  • I. Sumner and S. S. Iyengar, “Combining quantum wavepacket ab initio molecular dynamics (QWAIMD) with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory,” J. Chem. Phys., 129 (2008) 054109.
  • S. S. Iyengar, I. Sumner and J. Jakowski, “Hydrogen tunneling in an enzyme active site: a quantum wavepacket dynamical perspective,” J. Phys. Chem. B, 112 (2008) 7601-7613.
  • S. S. Iyengar, X. Li and I. Sumner, “The study of dynamically averaged vibrational spectroscopy of atmospherically relevant clusters using ab initio molecular dynamics in conjunction with quantum wavepackets,” Adv. Quant. Chem., 55 (2008) 333-353.
  • I. Sumner and S. S. Iyengar, “Quantum Wavepacket Ab Initio Molecular Dynamics: An approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects,” J. Phys. Chem. A, 111 (2007) 10313-10324.
  • J. Jakowski, I. Sumner and S. S. Iyengar, "Computational Improvements to Quantum Wavepacket Ab Initio Molecular Dynamics using a potential-adapted, time-dependent deterministic sampling technique," J. Chem. Theory and Comput., 2 (2006) 1203-1219.

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