A-to-Z Index


Isaiah Sumner, Ph.D.

Assistant Professor
Department of Chemistry and Biochemistry
Group Website

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
  • Quantum chemistry

Research Description

The Sumner group uses and develops computational methods to study large biomolecules, like proteins. One of the most useful ways to study these systems is to generate trajectories based on classical (Newton’s) equations of motion. This technique is called molecular dynamics (MD) and utilizes mathematical functions to mimic the forces felt by the atoms in the molecule. These functions are called force-fields. The current focus of this group is to develop highly-accurate force-fields that can be used to elucidate large-scale protein motion and folding.

Selected Recent Publications

  • 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.