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Van-Quan Vuong
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Supercomputer-based ensemble docking drug discovery pipeline with application to COVID-19
A Acharya, R Agarwal, MB Baker, J Baudry, D Bhowmik, S Boehm, ...
Journal of chemical information and modeling 60 (12), 5832-5852, 2020
1562020
Parametrization and benchmark of long-range corrected DFTB2 for organic molecules
VQ Vuong, J Akkarapattiakal Kuriappan, M Kubillus, JJ Kranz, T Mast, ...
Journal of chemical theory and computation 14 (1), 115-125, 2018
732018
Impact of Cu(II) Binding on Structures and Dynamics of Aβ42 Monomer and Dimer: Molecular Dynamics Study
PDQ Huy, QV Vuong, G La Penna, P Faller, MS Li
ACS chemical neuroscience 7 (10), 1348-1363, 2016
712016
Pre-Sodiated Ti3C2Tx MXene Structure and Behavior as Electrode for Sodium-Ion Capacitors
A Brady, K Liang, VQ Vuong, R Sacci, K Prenger, M Thompson, ...
ACS nano 15 (2), 2994-3003, 2021
562021
A new method for navigating optimal direction for pulling ligand from binding pocket: application to ranking binding affinity by steered molecular dynamics
QV Vuong, TT Nguyen, MS Li
Journal of chemical information and modeling 55 (12), 2731-2738, 2015
562015
Artificial neural network correction for density-functional tight-binding molecular dynamics simulations
J Zhu, VQ Vuong, BG Sumpter, S Irle
MRS Communications 9 (3), 867-873, 2019
512019
Binding of glyco-acridine derivatives to lysozyme leads to inhibition of amyloid fibrillization
QV Vuong, K Siposova, TT Nguyen, A Antosova, L Balogova, L Drajna, ...
Biomacromolecules 14 (4), 1035-1043, 2013
472013
The fragment molecular orbital method based on long-range corrected density-functional tight-binding
VQ Vuong, Y Nishimoto, DG Fedorov, BG Sumpter, TA Niehaus, S Irle
Journal of chemical theory and computation 15 (5), 3008-3020, 2019
372019
Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology
CL Gómez-Flores, D Maag, M Kansari, VQ Vuong, S Irle, F Gräter, ...
Journal of Chemical Theory and Computation 18 (2), 1213-1226, 2022
262022
Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters
VQ Vuong, JML Madridejos, B Aradi, BG Sumpter, GF Metha, S Irle
Chemical Science 11 (48), 13113-13128, 2020
222020
Inactivation of the particulate methane monooxygenase (pMMO) in Methylococcus capsulatus (Bath) by acetylene
MD Pham, YP Lin, Q Van Vuong, P Nagababu, BTA Chang, KY Ng, ...
Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1854 (12), 1842-1852, 2015
212015
Inhibition of insulin amyloid fibrillization by glyco-acridines: an in vitro and in silico study
Q Van Vuong, Z Bednarikova, A Antosova, PDQ Huy, K Siposova, ...
MedChemComm 6 (5), 810-822, 2015
182015
Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro
MA Hameedi, E T Prates, MR Garvin, II Mathews, BK Amos, O Demerdash, ...
Nature communications 13 (1), 1-15, 2022
142022
Investigating the Accuracy of Water Models through the Van Hove Correlation Function
RA Matsumoto, MW Thompson, VQ Vuong, W Zhang, Y Shinohara, ...
Journal of Chemical Theory and Computation 17 (10), 5992-6005, 2021
122021
Structure and Dynamics of the Reactive State for the Histidine Methylation Process and Catalytic Mechanism of SETD3: Insights from Quantum Mechanics/Molecular Mechanics …
H Deng, Y Ma, WS Ren, VQ Vuong, P Qian, H Guo
ACS Catalysis 10 (22), 13314-13322, 2020
102020
How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture
MTN Varella, L Stojanovic, VQ Vuong, S Irle, TA Niehaus, M Barbatti
The Journal of Physical Chemistry C 125 (10), 5458-5474, 2021
72021
Accelerating the density-functional tight-binding method using graphical processing units
VQ Vuong, C Cevallos, B Hourahine, B Aradi, J Jakowski, S Irle, ...
The Journal of Chemical Physics 158 (8), 2023
52023
Density-Functional Tight-Binding for Platinum Clusters and Bulk: Electronic vs Repulsive Parameters
KH Lee, VQ Vuong, V Fung, D Jiang, S Irle
MRS Advances 4 (33-34), 1821-1832, 2019
52019
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method
VQ Vuong, B Aradi, AMN Niklasson, Q Cui, S Irle
Journal of Chemical Theory and Computation 19 (21), 7592-7605, 2023
22023
Reparameterization of the chemical-potential equalization model with DFTB3: A practical balance between accuracy and transferability
VQ Vuong, Q Cui
The Journal of Chemical Physics 158 (6), 2023
22023
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