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Helena Qi
Helena Qi
E-mail confirmado em mit.edu
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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
3222019
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
592013
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
432019
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
412013
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
372019
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
372019
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
242021
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
222015
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
212014
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
192017
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
12019
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
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