Helena Qi

  • Program Years: 2015-2019
  • Academic Institution: Massachusetts Institute of Technology
  • Field of Study: Chemistry
  • Academic Advisor: Heather Kulik
  • Practicum(s):
    SLAC National Accelerator Laboratory (2017)
  • Degree(s):
    B.A. Chemistry, and B.A. Physics, Wellesley College, 2014

Current Status

  • Research Area: Chemistry


Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis
Qi, Helena W., and Kulik Heather J.
Journal of Chemical Information and Modeling, (In Press)

The Protein's Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: the Case of SyrB2/SyrB1
Mehmood, Rimsha, Qi Helena W., Steeves Adam H., and Kulik Heather J.
ACS Catalysis, Volume 9, p.4930-4943, (2019)

Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation
Yang, Zhongyue, Mehmood Rimsha, Wang Mengyi, Qi Helena W., Steeves Adam H., and Kulik Heather J.
Reaction Chemistry & Engineering, Volume 4, p.298-315, (2019)

Simultaneous protection of tissue physicochemical properties using polyfunctional crosslinkers, Park, Young-Gyun, Sohn Chang Ho, Chen Ritchie, McCue Margaret, Drummond Gabrielle T., Ku Taeyun, Yun Dae Hee, Evans Nicholas B., Oak Hayeon Caitlyn, Trieu Wendy, Choi Heejin, Jin Xin, Lilascharoen Varoth, Wang Ji, Truttmann Matthias C., Qi Helena W., Ploegh Hidde L., Golub Todd R., Chen Shi-Chi, Frosch Matthew P., Kulik Heather J., Lim ByungKook, and Chung Kwanghun
Nature Biotechnology, Volume 37, p.73-83, (2019)

Quantifying electronic effects in QM and QM/MM biomolecular modeling with the Fukui function
Helena W. Qi, Maria Karelina, and Heather J. Kulik
Acta Phys. -Chim. Sin., 2018, 34 (1): 81-91

Ab Initio Screening Approach for the Discovery of Lignin Polymer Breaking Pathways
Brendan D. Mar, Helena W. Qi, Fang Liu, and Heather J. Kulik
The Journal of Physical Chemistry A 2015, 119 (24), pp 6551-6562

The Effect of Macromolecular Crowding on the Electrostatic Component of Protein-Protein Binding: A Computational, Implicit Solvent-Based Study
Helena W. Qi, Priyanka Nakka, Connie Chen, and Mala L Radhakrishnan
PLoS ONE 2014 9(6): e98618

Water 16-mers and Hexamers: Assessment of the Three-Body and Electrostatically Embedded Many-Body Approximations of the Correlation Energy or the Nonlocal Energy As Ways to Include Cooperative Effects
Helena W. Qi, Hannah R. Leverentz, and Donald G. Truhlar
The Journal of Physical Chemistry A 2013 117 (21), 4486-4499

Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results
Hannah R. Leverentz, Helena W. Qi, and Donald G. Truhlar
Journal of Chemical Theory and Computation 2013 9 (2), 995-1006


NSF Graduate Student Research Fellowship (2014) (declined)
Phi Beta Kappa, Wellesley College (2014)
Sigma Xi, Wellesley College (2014)
The Phyllis J. Fleming Prize for Distinction in Physics, Wellesley College (2014)
The Hypercube Prize in Chemistry, Wellesley College (2014)
American Institute of Chemists Student Award (2014)
Wellesley College First-year Chemistry Award (2012)
National Merit Scholar (2010)