Van A. Ngo (pronounced as Van Gogh)Director's Postdoctoral Fellow
CNLS Non-equilibrium Statistics Mechanics; Ion Channels; RAS-related Cancers; Force-Field Development; Molecular Dynamics Simulations 
Office: TA-3, Bldg 1690, Room 130
Mail Stop: B258
Phone: (505) 309-6346
Fax: (505) 665-2659 ngov@lanl.gov
home page Research highlight- Cover in Journal of Physical Chemistry B (July 2, 2020, Volume 124, Number 26).
- Estimation of Potentials of Mean Force from Non-Equilibrium Pulling Simulations Using both Minh-Adib Estimator and Weighted Histogram Analysis Method. J. Chem. Theory Comp. DOI: 10.1021/acs.jctc.5b01050
- Representation of Ion-Protein Interactions using the Drude Polarizable Force-Field. J. Phys. Chem. B, 2015, 119 (29), pp 9401-9416.
- Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins. J. Chem. Theory Comp. DOI: 10.1021/acs.jctc.5b00524.
- Molecular Mechanism of Conductance Enhancement in Narrow Cation Selective Membrane Channels. J. Phys. Chem. Lett., DOI: 10.1021/acs.jpclett.8b01005
- Selective Ion Binding and Transport by Membrane Proteins: A Computational Perspective. Coord. Chem. Rev. DOI: 10.1016/j.ccr.2017.03.019.
- QM/MM Calculations with deMon2k. Molecules 2015, 20(3), 4780-4812.
- Demonstration of Jarzynski's equality in open quantum systems using a stepwise pulling protocol. Phys. Rev. E 86, 031127.
- Parallel-pulling Protocol for Free-Energy Evaluatio; Phys. Rev. E 85, 036702 (2012)
|  | Educational Background/Employment:- Ph.D. (2014) Physics, USC, USA.
- M.Sc. (2012) High Performance Parallel Computing & Simulations, USC, USA.
- B.Sc. (2005) Honors Program in Physics, Hanoi National University of Education, Vietnam
- Employment:
- 2014-2018: AIHS (2015-2017) and CIHR (2016-2018) Postdoctoral Fellow, University of Calgary, Alberta, Canada.
Research Interests: - Complex Biological Systems (ion channels such as gA, KcsA, NavAb, CavAb, RyR.)
- Non-equilibrium Statstical Mechanics (e.g., nonequilibrium sampling)
- Next generations of Polarizable Force Fields.
- High-performance Computing
- Ras-related Cancers; Cellular Signaling
Selected Recent Publications: - (2021) Van A. Ngo, Hui Li, Alexander D MacKerell Jr, Toby W Allen, Benoît Roux, and Sergei Noskov. Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel J Chem. Theory Comput. DOI: 10.1021/acs.jctc.0c00968
- (2020) Van A. Ngo, Sumantra Sarkar, Chris Neale, and Angel E. Garcia. How Anionic Lipids Affect Spatiotemporal Properties of KRAS4B on Model Membranes. J. Phys. Chem. B DOI: 10.1021/acs.jpcb.0c02642
- (2020) Yingying Zhang, Kamran Haider, Divya Kaur, Van A. Ngo, Xiuhong Cai, Junjun Mao, Umesh Khaniya, Xuyu Zhu, Sergei Noskov, Themis Lazaridis, and M. R. Gunner. Characterizing the water wire in the Gramicidin channel found by Monte Carlo sampling using continuum electrostatics and in molecular dynamics trajectories with conventional or polarizable force fields. Journal of Theoretical and Computational Chemistry. 2042001-1:30
- (2019) Trung Hai Nguyen, Van Ngo, Joao Paulo Castro Zerba, Sergei Yu. Noskov, and David Do Le Minh.Nonequilibrium path-ensemble averages for symmetric protocols. J. Chem. Phys. 151:194103 (2019).
- (2019) Yibo Wang, Rocio K. Finol-Urdaneta, Van Anh Ngo, Robert J. French, and Sergei Yu. Noskov.Bases of Bacterial Sodium channel Selectivity Among organic cations, Scientific Reports 9:15260 (2019). https://www.nature.com/articles/s41598-019-51605-y
- (2018) Van A. Ngo, John Keenan Fanning and Sergei Yu. Noskov. Benchmarking Hydration Properties of Proteins with Classical and Drude Polarizable Force Fields., Advanced Theory and Simulations (Wiley), doi.org/10.1002/adts.201800106
- (2018) Williams Ernesto Miranda, Van Ngo, Ruiwu Wang, Lin Zhang, SR Wayne Chen, Sergei Yu Noskov. Molecular Mechanism of Conductance Enhancement in Narrow Cation Selective Membrane Channels.J. Phys. Chem. Lett 10.1021/acs.jpclett.8b01005
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