| Protection of tissue physicochemical properties using polyfunctional crosslinkers YG Park, CH Sohn, R Chen, M McCue, DH Yun, GT Drummond, T Ku, ... Nature biotechnology 37 (1), 73-83, 2019 | 369 | 2019 |
| 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 … HR Leverentz, HW Qi, DG Truhlar Journal of Chemical Theory and Computation 9 (2), 995-1006, 2013 | 61 | 2013 |
| Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation Z Yang, R Mehmood, M Wang, HW Qi, AH Steeves, HJ Kulik Reaction Chemistry & Engineering 4 (2), 298-315, 2019 | 46 | 2019 |
| The protein’s role in substrate positioning and reactivity for biosynthetic enzyme complexes: the case of SyrB2/SyrB1 R Mehmood, HW Qi, AH Steeves, HJ Kulik Acs Catalysis 9 (6), 4930-4943, 2019 | 42 | 2019 |
| 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 … HW Qi, HR Leverentz, DG Truhlar The Journal of Physical Chemistry A 117 (21), 4486-4499, 2013 | 41 | 2013 |
| Evaluating unexpectedly short non-covalent distances in x-ray crystal structures of proteins with electronic structure analysis HW Qi, HJ Kulik Journal of chemical information and modeling 59 (5), 2199-2211, 2019 | 38 | 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 V Vennelakanti, HW Qi, R Mehmood, HJ Kulik Chemical Science 12 (3), 1147-1162, 2021 | 28 | 2021 |
| Ab initio screening approach for the discovery of lignin polymer breaking pathways BD Mar, HW Qi, F Liu, HJ Kulik The Journal of Physical Chemistry A 119 (24), 6551-6562, 2015 | 24 | 2015 |
| The effect of macromolecular crowding on the electrostatic component of Barnase–Barstar binding: a computational, implicit solvent-based study HW Qi, P Nakka, C Chen, ML Radhakrishnan PLoS One 9 (6), e98618, 2014 | 22 | 2014 |
| Quantifying Electronic Effects in QM and QM/MM Biomolecular Modeling with the Fukui Function HW QI, M KARELINA, HJ KULIK Acta Physico-Chimica Sinca 34 (1), 81-91, 2017 | 20 | 2017 |
| Reply to “Comment on ‘Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis’” HW Qi, HJ Kulik Journal of Chemical Information and Modeling 59 (9), 3609-3610, 2019 | 1 | 2019 |
| Understanding Unexpected Hydrogen-Bonding Patterns in Proteins with Wavefunction Theory V Vennelakanti, R Mehmood, H Qi, H Kulik 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
| Computational investigation of reaction selectivity in non-heme Fe (II) and alphaketoglutarate dependent halogenase SyrB2 R Mehmood, H Qi, A Steeves, H Kulik ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Uncovering the Quantum Mechanical Origins of Enzymatic Catalysis with Systematic QM/MM Methods and Accelerated, Large-Scale Electronic Structure H Kulik, Z Yang, R Mehmood, M Wang, H Qi 2018 AIChE Annual Meeting, 2018 | | 2018 |
| Elucidating the role of substrate positioning in non-heme Fe (II) and alpha-ketoglutarate dependent halogenase SyrB2: A computational study R Mehmood, H Qi, H Kulik ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
| Understanding unusual noncovalent interactions in proteins through large-scale electronic structure H Qi, H Kulik ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
| Revealing substrate positioning dynamics in aliphatic halogenase SyrB2 through spectroscopically-guided simulation R Mehmood, H Kulik, H Qi ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018 | | 2018 |
| Using large-scale electronic structure modeling to understand unexpected interactions in the structurally characterized proteome H Qi, H Kulik ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018 | | 2018 |
| Macromolecular Crowding Effects on Biomolecular Recognition: Progress Toward Building Accurate Yet Efficient Computational Models M Radhakrishnan, R Kim, C Perez, H Qi, D Elmore PROTEIN SCIENCE 26, 53-53, 2017 | | 2017 |
| Improving the reliability of predictions from classical molecular dynamics: The restrained electrostatic potential charge method and beyond H Qi, H Kulik ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250, 2015 | | 2015 |
