About the PI

Faculty: Sun, Rui

Rui Sun received his B.S. degree in Chemistry in 2009 from Shandong University in China. He received his Ph.D. in Chemistry from Texas Tech University in 2014, working with Dr. William L. Hase on studying gas phase reactions mechanism and solvent effect in condensed phase reaction with ab initio molecular dynamics simulation. He then worked as a postdoctoral scholar in the laboratory of Gregory A. Voth at the University of Chicago developing enhanced sampling methodology to assist biophysical simulations and biochemical reactions. During his postdoctoral appointment, Rui also collaborated with Eli Lilly and Company working on small molecule drug permeation with the support of its Scientific and Technical Advisory Board Award. Rui joined the faculty of the Department of Chemistry in August 2017.


  • Bhandari Neupane, J.; Neupane, R. P.; Luo, Y.; Yoshida, W. Y.; Sun, R.; Williams, P. G., Characterization of Leptazolines A-D, Polar Oxazolines from the Cyanobacterium Leptolyngbya sp., Reveals a Glitch with the “Willoughby-Hoye” Scripts for Calculating NMR Chemical Shifts. Org. Lett. 2019, 21, 8449-8453.
  • Sun, R.; Han, Y.; Swanson, J. M. J.; Tan, J. S.; Rose, J. P.; Voth, G. A., Molecular Transport through Membranes: Accurate Permeability Coefficients from Multidimensional Potentials of Mean Force and Local Diffusion Constants. J. Chem. Phys. 2018, 149, 072310.
  • Sun, R.; Dama, J. F.; Tan, J. S.; Rose, J. P.; Voth, G. A., Transition-Tempered Metadynamics Is a Promising Tool for Studying the Permeation of Drug-like Molecules through Membranes. J. Chem. Theory Comp. 2016, 12, 5157-5169.
  • Sun, R.; Sode, O.; Dama, J. F.; Voth, G. A., Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics. J. Chem. Theory Comp.  2017, 13, 2332-2341.


For more information on the Sun Research Group, please click here.