Education
Massachusetts Institute of Technology
Ph.D. in Chemistry, Expected 2019
Advisor: Heather Kulik
Wellesley College
B.A. in Chemistry with Honors and Physics
Advisor: Mala Radhakrishnan
Publications
Quantifying electronic effects in QM and QM/MM biomolecular modeling with the Fukui function
Helena W. Qi, Maria Karelina, and Heather J. Kulik
Acta Physico-Chimica Sinica, 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
Selected presentations and posters
Using large-scale electronic structure modeling to understand unexpected interactions in the structurally characterized proteome
Helena W. Qi and Heather J. Kulik
Oral presentation at American Chemical Society Meeting, March 2018
Improving the reliability of predictions from classical molecular dynamics: The restrained electrostatic potential charge method and beyond
Helena W. Qi and Heather J. Kulik
Poster at American Chemical Society Meeting, August 2015, selected for Sci-mix
Effects of Macromolecular Crowding on the Electrostatic Determinants of Protein Binding
Helena W. Qi, Connie Chen, and Mala Radhakrishnan
Oral presentation and poster at the Annual Symposium of The Protein Society, July 2013
Awards and Honors
DOE Computational Science Graduate Fellowship (2015-2019)
NSF Graduate Student Research Fellowship (2014) (declined)
Phi Beta Kappa, Wellesley College (2014)
Sigma Xi, Wellesley College (2014)
Magna cum laude, 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)