| Representation of ion–protein interactions using the drude polarizable force-field H Li*, V Ngo*, MC Da Silva*, DR Salahub, K Callahan, B Roux, ... The Journal of Physical Chemistry B 119 (29), 9401-9416, 2015 | 128 | 2015 |
| Quantum effects in cation interactions with first and second coordination shell ligands in metalloproteins V Ngo, MC da Silva, M Kubillus, H Li, B Roux, M Elstner, Q Cui, ... Journal of Chemical Theory and Computation 11 (10), 4992-5001, 2015 | 57 | 2015 |
| Selective ion binding and transport by membrane proteins–A computational perspective HR Zhekova, V Ngo, MC da Silva, D Salahub, S Noskov Coordination Chemistry Reviews 345, 108-136, 2017 | 44 | 2017 |
| Polarization effects in water-mediated selective cation transport across a narrow transmembrane channel V Ngo, H Li, AD MacKerell Jr, TW Allen, B Roux, S Noskov Journal of chemical theory and computation 17 (3), 1726-1741, 2021 | 38 | 2021 |
| QM/MM calculations with deMon2k DR Salahub, SY Noskov, B Lev, R Zhang, V Ngo, A Goursot, P Calaminici, ... Molecules 20 (3), 4780-4812, 2015 | 30 | 2015 |
| Estimation of potentials of mean force from nonequilibrium pulling simulations using both Minh-Adib estimator and weighted histogram analysis method VA Ngo, I Kim, TW Allen, SY Noskov Journal of chemical theory and computation 12 (3), 1000-1010, 2016 | 28 | 2016 |
| Supercrystals of DNA-functionalized gold nanoparticles: a million-atom molecular dynamics simulation study VA Ngo, RK Kalia, A Nakano, P Vashishta The Journal of Physical Chemistry C 116 (36), 19579-19585, 2012 | 27 | 2012 |
| Comparative analysis of protein hydration from MD simulations with additive and polarizable force fields VA Ngo, JK Fanning, SY Noskov Advanced Theory and Simulations 2 (2), 1800106, 2019 | 24 | 2019 |
| Demonstration of Jarzynski's equality in open quantum systems using a stepwise pulling protocol VA Ngo, S Haas Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 86 (3 …, 2012 | 21 | 2012 |
| How anionic lipids affect spatiotemporal properties of KRAS4B on model membranes VA Ngo, S Sarkar, C Neale, AE Garcia The Journal of Physical Chemistry B 124 (26), 5434-5453, 2020 | 18 | 2020 |
| Characterizing the water wire in the Gramicidin channel found by Monte Carlo sampling using continuum electrostatics and in molecular dynamics trajectories with conventional or … Y Zhang, K Haider, D Kaur, VA Ngo, X Cai, J Mao, U Khaniya, X Zhu, ... Journal of Computational Biophysics and Chemistry 20 (02), 111-130, 2021 | 17 | 2021 |
| Molecular determinants of pro-arrhythmia proclivity of d-and l-sotalol via a multi-scale modeling pipeline KR DeMarco, PC Yang, V Singh, K Furutani, JRD Dawson, MT Jeng, ... Journal of molecular and cellular cardiology 158, 163-177, 2021 | 16 | 2021 |
| Computational membrane biophysics: From ion channel interactions with drugs to cellular function WE Miranda, VA Ngo, LL Perissinotti, SY Noskov Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1865 (11), 1643-1653, 2017 | 15 | 2017 |
| Is the G-quadruplex an effective nanoconductor for ions? VA Ngo, R Di Felice, S Haas The Journal of Physical Chemistry B 118 (4), 864-872, 2014 | 15 | 2014 |
| Non-equilibrium dynamics contribute to ion selectivity in the KcsA channel V Ngo, D Stefanovski, S Haas, RA Farley PLoS One 9 (1), e86079, 2014 | 15 | 2014 |
| K+ Block Is the Mechanism of Functional Asymmetry in Bacterial Nav Channels V Ngo, Y Wang, S Haas, SY Noskov, RA Farley PLoS Computational Biology 12 (1), e1004482, 2016 | 14 | 2016 |
| Parallel-pulling protocol for free-energy evaluation VA Ngo Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 85 (3 …, 2012 | 14 | 2012 |
| Molecular mechanism of conductance enhancement in narrow cation-selective membrane channels WE Miranda, VA Ngo, R Wang, L Zhang, SRW Chen, SY Noskov The Journal of Physical Chemistry Letters 9 (12), 3497-3502, 2018 | 13 | 2018 |
| Mapping ryanodine binding sites in the pore cavity of ryanodine receptors VA Ngo, LL Perissinotti, W Miranda, SRW Chen, SY Noskov Biophysical Journal 112 (8), 1645-1653, 2017 | 12 | 2017 |
| Bases of bacterial sodium channel selectivity among organic cations Y Wang, RK Finol-Urdaneta, VA Ngo, RJ French, SY Noskov Scientific reports 9 (1), 15260, 2019 | 11 | 2019 |
Sergei NoskovFull Professor, Centre for Molecular Simulations, University of CalgaryVerified email at ucalgary.ca
