细胞内生命活动的进行有赖于蛋白质结构的变化，比如蛋白的折叠－解折叠，蛋白－蛋白相互作用以及蛋白质自组装。韩伟课题组致力于前沿计算模拟方法的开发和应用，以更好解释这些重要的生物过程中蛋白质微观结构的变化。我们的研究目标是通过计算机模拟来提供蛋白质功能以及功能异常的原子水平的分子机理，并且最终为从事生物医药的研究人员提供新的研究策略来调控蛋白质的动态构象变化。

 

1. Han, W.; Schulten, K. (2014) “Fibril elongation by Aβ(17-42): Kinetic network analysis of hybrid-resolution molecular dynamics simulations” Journal of the American Chemical Society 136, 12450.
2. Han, W.; Cheng, R. C.; Maduke, M. C.; Tajkhorshid, E. (2014) “Water access points and hydration pathways in CLC H⁺/Cl^–transporters” Proceedings of the National Academy of Science USA 111, 1819 (see the highlight at PNAS 2014, 111, 1668).
3. Sothiselvam, S.; Liu, B.; Han, W.; Ramu, H.; Klepacki, D.; Atkinson, G.; Brauer, A.; Remm, M.; Tenson, T.; Schulten, K.; Vazquez-Laslop, N.; Mankin, A. S. (2014) “Macrolide antibiotics predispose the ribosome for programmed translation arrest of regulatory peptides” Proceedings of the National Academy of Science USA 111, 9804.
4. Han, W.; Schulten, K. (2012) “Further optimization of a hybrid united-atom and coarse-grained force field for folding simulations: improved backbone hydration and interactions between charged side chains” Journal of Chemical Theory and Computation 8, 4413.
5. Han, W.; Wan, C.-K.; Jiang, F.; Wu, Y.-D. (2010) “PACE force field for protein simulations. 1. Full parameterization of version 1 and verification” Journal of Chemical Theory and Computation 6, 3373.
6. Wu, Y.-D.; Han, W.; Wang, D.P.; Gao, Y.; Zhao, Y.L. (2008) “Theoretical analysis of secondary structures of β-peptides” Account of Chemical Research 41, 1418.
7. Han, W.; Wu, Y.-D. (2007) “Coarse-grained protein model coupled with a coarse-grained water model: Molecular dynamics study of polyalanine-based peptides” Journal of Chemical Theory and Computation 3, 2146 (co-corresponding author).
8. Han, W.; Wu, Y.-D. (2005) “A strand-loop-strand structure is a possible intermediate in fibril elongation: Long-time simulations of amyloid-β peptide (10-35)” Journal of the American Chemical Society 127, 15408.