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WANG Yi 王一

WANG Yi / Associate Professor

PHONE: (852) 3943 6355

OFFICE: Room 208, 2/F, Science Centre North Block


  • Postdoctoral Associate, Howard Hughes Medical Institute, University of California, San Diego, 2009-2012
  • PhD, Biophysics and Computational Biology, University of Illinois at Urbana-Champaign, Urbana, 2003-2008
  • BS, Biology (major) and Computer Science (minor), Zhejiang University, 1999-2003


  • 2018-now, Associate Professor, Department of Physics, The Chinese University of Hong Kong, Hong Kong
  • 2012-2018, Assistant Professor, Department of Physics, The Chinese University of Hong Kong, Hong Kong

Research Interests

  • Computational biophysics:
    • Computer modeling and simulations of nanoparticle-membrane interactions
    • Membrane permeability calculation of small molecules
    • Free energy calculation of receptor-ligand binding affinity

Selected Recent Publications

  • C. Balusek, H. Hwang, C.H. Lau, K. Lundquist, A. Hazel, A. Pavlova, D. Lynch, P. Reggio, Y. Wang*, J.C. Gumbart*, Accelerating membrane simulations with Hydrogen Mass Repartitioning. Journal of Chemical Theory and Computation, 15:4673-4686, 2019.
  • C.H. Tse, J. Comer, S.K.S. Chu, Y. Wang*, C. Chipot*, Affordable membrane permeability calculations: Permeation of short-chain alcohols through pure-lipid bilayers and a mammalian cell membrane. Journal of Chemical Theory and Computation, 15:2913-2924, 2019.
  • Y.C. Chiang, O. Levsh, C.K. Lam, J.-K. Weng* and Y. Wang*, Structural and dynamic basis of substrate permissiveness in hydroxycinnamoyltransferase (HCT). PLOS Computational Biology, 14(10): e1006511, 2018.
  • G. Liou, Y.C. Chiang, Y. Wang and J.-K. Weng, Mechanistic basis for the evolution of chalcone synthase catalytic cysteine reactivity in land plants, Journal of Biological Chemistry, 293:18601-18612, 2018.
  • C.H. Tse, J. Comer, Y. Wang* and C. Chipot*, Link between Membrane Composition and Permeability to Drugs, Journal of Chemical Theory and Computation, 14, 6, 2895-2909, 2018.
  • Z. Ge and Y. Wang*, Estimation of Nanodiamond Surface Charge Density from Zeta Potential and Molecular Dynamics Simulations, Journal of Physical Chemistry B, 121:3394-3402, 2017.
  • R. Kulkarni, H. Yin, N. Pourmandi, F. James, M. Adil, D. Schaffer, Y. Wang* and E. Miller*, A rationally-designed, general strategy for membrane orientation of photoinduced electron transfer-based voltage-sensitive dyes, ACS Chemical Biology, 12:407-413, 2017.
  • Y.T. Pang, Y.L. Miao*, Y. Wang* and J. A. McCammon*, Gaussian Accelerated Molecular Dynamics in NAMD, Journal of Chemical Theory and Computation, 13:9-19, 2017.

Open Positions

Positions open for highly motivated undergrad, graduate and postdocs. Candidates interested in studying biomolecules using computational biophysics approaches are welcome to email Background in biophysics and/or programing is preferable but not required.