Van‐Quan Vuong

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Atanu Acharya, Rupesh Agarwal, Matthew Baker et al. · Journal of Chemical Information and Modeling · 2020 · 185 citations · Full text

Artificial Intelligence, Drug Target, Engineering +19

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules

Van‐Quan Vuong, A. K. Jissy, Maximilian Kubillus et al. · Journal of Chemical Theory and Computation · 2017 · 94 citations · Full text

Organic Molecules, Lc-dftb2 Model, Engineering +13

Pre-Sodiated Ti₃C₂T_<i>x</i> MXene Structure and Behavior as Electrode for Sodium-Ion Capacitors

Alexander B. Brady, Kun Liang, Van‐Quan Vuong et al. · ACS Nano · 2021 · 86 citations · Full text

Impact of Cu(II) Binding on Structures and Dynamics of Aβ₄₂ Monomer and Dimer: Molecular Dynamics Study

Pham Dinh Quoc Huy, Van‐Quan Vuong, Giovanni La Penna et al. · ACS Chemical Neuroscience · 2016 · 66 citations

Artificial neural network correction for density-functional tight-binding molecular dynamics simulations

Junmian Zhu, Van‐Quan Vuong, Bobby G. Sumpter et al. · MRS Communications · 2019 · 61 citations · Full text

Engineering, Molecular Property, Molecular Biology +8