Educational Background

  • B.Sc., Peking University
  • Ph.D., The Hong Kong University of Science and Technology
  • Postdoctoral, University of Illinois Urbana-Champaign

Current Research Interests

  • Multiscale modeling; molecular self-assembly; phase separation; protein aggregation; biomaterial design and biomolecular dynamics.

Selected Publications

  1. Yuan M., Tang X., Han, W.*. Anatomy and Formation Mechanisms of Early Amyloid-b Oligomers with Lateral Branching: Graph Network Analysis on Large-Scale Simulations. Chem. Sci. 2022, 13, 2649.
  2. Tang X., Han, W.*. Multiscale Exploration of Concentration-Dependent Amyloid-β(16-21) Amyloid Nucleation. J. Phys. Chem. Lett. 2022, 13, 5009.
  3. Cai X., Han, W.*. Development of a Hybrid-Resolution Force Field for Peptide Self-Assembly Simulations: Optimizing Peptide–Peptide and Peptide–Solvent Interactions. J. Chem. Info. Model. 2022, 62, 2744.
  4. Jiang Y., Zhang W., Yang F., Wan C., Cai X., Liu J., Zhang Q., Li Z.*, Han, W.*. Molecular Design of Stapled Pentapeptides as Building Blocks of Self-Assembled Coiled Coil-Like Fibers. Sci. Adv. 2021, 7, eabd0492.
  5. Li C., Qin Z.,Han, W.*. Bottom-Up Derived Flexible Water Model with Dipole and Quadrupole Moments for Coarse-Grained Molecular Simulations. Phys. Chem. Chem. Phys. 2020, 22, 27394.
  6. Cao Y., Tang X., Yuan M., Han, W.*. Computational Studies of Protein Aggregation Mediated by Amyloid: Fibril Elongation and Secondary Nucleation. Prog. Mol. Biol. Transl. Sci. 2020, 170, 461.
  7. Xiong Q., Jiang Y., Cai X., Yang F., Li Z.*, Han, W.*. Conformation Dependence of Diphenylalanine Self-Assembly Structures and Dynamics: Insights from Hybrid-Resolution Simulations. ACS Nano. 2019, 13, 4455.
  8. Jiang Y., Jiang X., Shi X., Yang F., Cao Y., Qin X., Hou Z., Xie M., Liu N., Fang Q., Yin F.*, Han, W.*, Li, Z.*. α-Helical Motif as Inhibitors of Toxic Amyloid-β Oligomer Generation via Highly Specific Recognition of Amyloid Surface. iScience. 2019, 17, 87.
  9. Li S., Wu B., Han, W.*. Parametrization of MARTINI for Modeling Hinging Motions in Membrane Proteins. J. Phys. Chem. B. 2019, 123, 2254.
  10. Jiang X., Cao Y., Han, W.*. In Silico Study of Recognition between Aβ40 and Aβ40 Fibril Surfaces: An N-Terminal Helical Recognition Motif and its Implication for Inhibitor Design. ACS Chem. Neurosci. 2018, 9, 935.
  11. Cao Y., Jiang X.,Han, W.*. Self-Assembly Pathways of β-Sheet-Rich Amyloid-β(1-40) Dimers: Markov State Model Analysis on Millisecond Hybrid-Resolution Simulations. J. Chem. Theory Comput. 2017, 13, 5731.
  12. Li S., Zhang W., Han, W.*. Initial Substrate Binding of γ Secretase: The Role of Substrate Flexibility. ACS Chem. Neurosci. 2017, 8, 1279.