| Autodock vina adopts more accurate binding poses but autodock4 forms better binding affinity NT Nguyen, TH Nguyen, TNH Pham, NT Huy, MV Bay, MQ Pham, ... Journal of Chemical Information and Modeling 60 (1), 204-211, 2019 | 340 | 2019 |
| Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion C Zhang, DG Knyazev, YA Vereshaga, E Ippoliti, TH Nguyen, P Carloni, ... Proceedings of the National Academy of Sciences 109 (25), 9744-9749, 2012 | 131 | 2012 |
| Benchmark of popular free energy approaches revealing the inhibitors binding to SARS-CoV-2 Mpro ST Ngo, NM Tam, MQ Pham, TH Nguyen Journal of Chemical Information and Modeling 61 (5), 2302-2312, 2021 | 80 | 2021 |
| Origin of proton affinity to membrane/water interfaces E Weichselbaum, M Österbauer, DG Knyazev, OV Batishchev, SA Akimov, ... Scientific reports 7 (1), 4553, 2017 | 61 | 2017 |
| Platination of the copper transporter ATP7A involved in anticancer drug resistance V Calandrini, F Arnesano, A Galliani, TH Nguyen, E Ippoliti, P Carloni, ... Dalton transactions 43 (31), 12085-12094, 2014 | 44 | 2014 |
| Cubic and non cubic multiple-q states in the Heisenberg antiferromagnet on the pyrochlore lattice T Okubo, TH Nguyen, H Kawamura Physical Review B 84, 144432, 2011 | 44 | 2011 |
| Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations MQ Pham, KB Vu, TNH Pham, LH Tran, NT Tung, VV Vu, TH Nguyen, ... RSC advances 10 (53), 31991-31996, 2020 | 42 | 2020 |
| Oversampling Free Energy Perturbation Simulation in Determination of the Ligand‐Binding Free Energy ST Ngo, TH Nguyen, NT Tung, PC Nam, KB Vu, VV Vu Journal of Computational Chemistry 41 (7), 611-618, 2020 | 39 | 2020 |
| Improving ligand‐ranking of AutoDock Vina by changing the empirical parameters TNH Pham, TH Nguyen, NM Tam, T Y. Vu, NT Pham, NT Huy, BK Mai, ... Journal of Computational Chemistry 43 (3), 160-169, 2022 | 38 | 2022 |
| Structural determinants of cisplatin and transplatin binding to the Met-rich motif of Ctr1: A computational spectroscopy approach TH Nguyen, F Arnesano, S Scintilla, G Rossetti, E Ippoliti, P Carloni, ... Journal of chemical theory and computation 8 (8), 2912-2920, 2012 | 37 | 2012 |
| Absolute binding free energies between T4 lysozyme and 141 small molecules: calculations based on multiple rigid receptor configurations B Xie, TH Nguyen, DDL Minh Journal of chemical theory and computation 13 (6), 2930-2944, 2017 | 35 | 2017 |
| Insights into the binding and covalent inhibition mechanism of PF-07321332 to SARS-CoV-2 M pro ST Ngo, TH Nguyen, NT Tung, BK Mai Rsc Advances 12 (6), 3729-3737, 2022 | 30 | 2022 |
| Bayesian analysis of isothermal titration calorimetry for binding thermodynamics DDLM Trung Hai Nguyen, Arien S Rustenburg, Stefan G Krimmer, Hexi Zhang ... PLoS ONE 13 (9), e0203224, 2018 | 30 | 2018 |
| Using the fast fourier transform in binding free energy calculations TH Nguyen, HX Zhou, DDL Minh Journal of computational chemistry 39 (11), 621-636, 2018 | 24 | 2018 |
| Diffusion and dynamical heterogeneity in simulated liquid SiO2 under high pressure V Van Hoang, H Zung, NT Hai Journal of Physics: Condensed Matter 19 (11), 116104, 2007 | 23 | 2007 |
| Structural biology of cisplatin complexes with cellular targets: the adduct with human copper chaperone atox1 in aqueous solution V Calandrini, TH Nguyen, F Arnesano, A Galliani, E Ippoliti, P Carloni, ... Chemistry–A European Journal 20 (37), 11719-11725, 2014 | 21 | 2014 |
| Tetrahedral↔ octahedral network structure transition in simulated vitreous SiO2 V Van Hoang, NT Hai, H Zung Physics Letters A 356 (3), 246-250, 2006 | 20 | 2006 |
| Identifying possible AChE inhibitors from drug-like molecules via machine learning and experimental studies TH Nguyen, PT Tran, NQA Pham, VH Hoang, DM Hiep, ST Ngo ACS omega 7 (24), 20673-20682, 2022 | 17 | 2022 |
| Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion TH Nguyen, C Zhang, E Weichselbaum, DG Knyazev, P Pohl, P Carloni PLoS One 13 (2), e0193454, 2018 | 17 | 2018 |
| Intermediate thermodynamic states contribute equally to free energy convergence: a demonstration with replica exchange TH Nguyen, DDL Minh Journal of chemical theory and computation 12 (5), 2154-2161, 2016 | 17 | 2016 |
Son Tung NgoLaboratory of Biophysics, Institute for Advanced Study in Technology, Ton Duc Thang UniversityVerified email at tdtu.edu.vn