Publications
] Ab initio screening approach for the discovery of lignin polymer breaking pathways,
, Journal of Physical Chemistry A, Volume 119, p.6551-6562, (2015)
Reprint (1.37 MB)
Reprint (1.37 MB)Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis,
, Journal of Chemical Information and Modeling, Volume 59, p.2199-2211, (2019)
Protection of tissue physicochemical properties using polyfunctional crosslinkers,
, 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,
, ACS Catalysis, Volume 9, p.4930-4943, (2019)
Quantifying electronic effects in QM and QM/MM biomolecular modeling with the Fukui function,
, 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,
, 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,
, Chemical Science, Volume 12, p.1147-1162, (2021)