Publications

Author Title [ Type(Desc)] Year
Filters: Author is Helena W. Qi  [Clear All Filters]
Journal Article
Ab initio screening approach for the discovery of lignin polymer breaking pathways, Mar, Brendan D., Qi Helena W., Liu Fang, and Kulik Heather J. , Journal of Physical Chemistry A, Volume 119, p.6551-6562, (2015) PDF icon Reprint (1.37 MB)
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, Volume 59, p.2199-2211, (2019)
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, et al. , Nature Biotechnology, Volume 37, p.73-83, (2019)
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)
Quantifying electronic effects in QM and QM/MM biomolecular modeling with the Fukui function, Qi, Helena W., Karelina Maria, and Kulik Heather J. , Acta Physico-Chimica Sinica (invited article for Conceptual Density Functional Theory special issue, ed. Shubin Liu), Volume 34, p.81-91, (2018)
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)
When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins, Vennelakanti, Vyshnavi, Qi Helena W., Mehmood Rimsha, and Kulik Heather J. , Chemical Science, Volume 12, p.1147-1162, (2021)

About Us

The Kulik group focuses on the development and application of new electronic structure methods and atomistic simulations tools in the broad area of catalysis.

Our Interests

We are interested in transition metal chemistry, with applications from biological systems (i.e. enzymes) to nonbiological applications in surface science and molecular catalysis.

Our Focus

A key focus of our group is to understand mechanistic features of complex catalysts and to facilitate and develop tools for computationally driven design.

Contact Us

Questions or comments? Let us know! Contact Dr. Kulik: