| 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 | 214 | 2020 |
| 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 | 102 | 2018 |
| 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 | 86 | 2021 |
| 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 | 76 | 2016 |
| 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 | 65 | 2019 |
| 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 | 58 | 2015 |
| 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 | 52 | 2013 |
| 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 | 50 | 2019 |
| 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 | 43 | 2022 |
| 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 | 37 | 2022 |
| 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 | 28 | 2020 |
| 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 | 23 | 2015 |
| 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 | 19 | 2021 |
| 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 | 18 | 2015 |
| 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 | 17 | 2023 |
| 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 | 16 | 2020 |
| 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 | 12 | 2021 |
| Recent developments in DFTB+, a software package for efficient atomistic quantum mechanical simulations B Hourahine, M Berdakin, JA Bich, FP Bonafé, C Camacho, Q Cui, ... The Journal of Physical Chemistry A, 2025 | 7 | 2025 |
| 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 | 7 | 2023 |
| 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 | 6 | 2019 |
Stephan IrleOak Ridge National LaboratoryVerified email at ornl.gov
