个人简介
Education
1998-2002 B.S. in Chemistry, Peking University
2003-2008 Ph.D. in Chemistry, The Hong Kong University of Science and Technology
Experience
2008-2011 Postdoctoral Fellow, The Hong Kong University of Science and Technology
2011-2015 Postdoctoral Fellow, University of Illinois at Urbana-Champaign
2015-present Principal Investigator, Peking University Shenzhen Graduate School
Honors & Awards
2009 Outstanding Young Scientist Award (Finalist), Hong Kong Society of Science
2007 Best Poster Award, 3rd Asian-Pacific Conference of Theoretical and Computational Chemistry
2006 Best Speech, 12th Symposium of Hong Kong Chemistry Postgraduate Research
2000 Wusi Scholarship for Top-tier Academic Performance, Peking University
1999 GuangHua Scholarship for Top-tier Academic Performance, Peking University
1998 Outstanding Freshman Scholarship, Peking University
研究领域
Dr. Han’s research interest lies at the interface between chemistry, biology, and computational science. He is particularly interested in elucidating the atomic-level mechanisms of protein structure changes arising in several processes essential for cellular functions, such as protein-protein interactions and protein aggregation. He develops and applies cutting-edge computational simulation methods to elucidate the dynamical changes of proteins during these processes. His goal is to provide, through the computer simulations, deeper insights into the molecular basis of protein function and malfunction, assisting experimentalists in creating novel approaches to modulate protein conformational dynamics for biomedical applications.
近期论文
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Tang Xuan and Han, W* (2022) “Multiscale Exploration of Concentration-Dependent Amyloid-β(16-21) Amyloid Nucleation” J. Phys. Chem. Lett. 13, 5009.
Xiang Cai and Han, W* (2022) “Development of a Hybrid-Resolution Force Field for Peptide Self-Assembly Simulations: Optimizing Peptide–Peptide and Peptide–Solvent Interactions” J. Chem. Inf. Model. 62, 11, 2744.
Yuan Miao, Tang Xuan and Han, W* (2022) “Anatomy and formation mechanisms of early amyloid-β oligomers with lateral branching: graph network analysis on large-scale simulations” Chemical Science. 13(9), 2649.
Yixiang Jiang, Wan Zhang, Fadeng Yang, et al. Zigang Li*, and Han, W* (2021) “Molecular Design of Stapled Pentapeptides as Building Blocks of Self-Assembled Coiled-Coil-Lik Fiber” Science Advances. 7(4), eabd0492.
Chen Li, Zhongyuan Qin and Han, W* (2020) “Bottom-up derived flexible water model with dipole and quadrupole moments for coarse-grained molecular simulations” Phys. Chem. Chem. Phys. 22, 27394.
Qinsi Xiong, Ziye Liu and Han, W* (2020) “Sequence-Dependent Nanofiber Structures of Phenylalanine and Isoleucine Tripeptides” Int. J. Mol. Sci. 21, 8431.
Yang Cao, Xuan Tang, Miao Yuan, and Han, W* (2020) “Computational studies of protein aggregation mediated by amyloid: Fibril elongation and secondary nucleation” Progress in Molecular Biology and Translational Science 170, 461.
Fadeng Yang, Wan Zhang, et al. Han, W*, and Zigang Li* (2019) “Targeting the Amyloid-β Fibril Surface with a Constrained Helical Peptide Inhibitor” Biochemistry 59, 290.
Yixiang Jiang, Xuehan Jiang, et al. Han, W*, and Zigang Li* (2019) “a-Helical Motif as Inhibitors of Toxic Amyloid-b Oligomer Generation via Highly Specific Recognition of Amyloid Surface” iScience 17, 87.
Qinsi Xiong, Yixiang Jiang, Xiang Cai, Fadeng Yang, Zigang Li* , and Han, W*(2019) “Conformation Dependence of Diphenylalanine Self-Assembly Structures and Dynamics: Insights from Hybrid-Resolution Simulations” ACS Nano 13, 4455.
Shu Li, Bohua Wu, and Han, W.*(2019) “Parametrization of MARTINI for Modeling Hinging Motions in Membrane Proteins” J. Phys. Chem. B 123, 2254.
Xuehan Jiang, Yang Cao, and Han, W.*(2018)“In Silico Study of Recognition between Aβ40 and Aβ40 Fibril Surfaces: An N-Terminal Helical Recognition Motif and Its Implications for Inhibitor Design” ACS Chem. Neurosci 9, 935.
Shuangyan Zhou, Qianqian Wang, Yuwei Wang, Xiaojun Yao, Han, W,* and Huanxiang Liu.*(2017) “The folding mechanism and key metastable state identification of the PrP127–147 monomer studied by molecular dynamics simulations and Markov state model analysis” Physical Chemistry Chemical Physics 19, 11249.
Yang Cao, Xuehan Jiang, and Han, W.*(2017) “Self-Assembly Pathways of β-Sheet-Rich Amyloid-β(1–40) Dimers: Markov State Model Analysis on Millisecond Hybrid-Resolution Simulations” Journal of Chemical Theory and Computation. 13, 5731.
Shu Li, Wan Zhang, and Han, W.* (2017) “Initial Substrate Binding of γ‑Secretase: The Role of Substrate Flexibility” ACS Chem. Neurosci 8, 1279.
Julian Deeng, Kwok-Yan Chan, Eli O. van der Sluis, Lukas Bischoff, Otto Berninghausen, Han, W, James Gumbart, Klaus Schulten, Birgitta Beatrix,* and Roland Beckmann.* (2016) “Dynamic behavior of trigger factor on the ribosome” Journal of Molecular Biology 428, 3588
Yi Zhang, Lela Vukovic, Till Rudack, Han, W, and Klaus Schulten.* (2016) “Recognition of poly-ubiquitins by the proteasome through protein re-folding guided by electrostatic and hydrophobic interactions” Journal of Physical Chemistry B 120, 8137
Jiang, T.; Han, W.; Maduke M.; & Tajkhorshid, E.* (2016) “Molecular Basis for Differential Anion Binding and Proton Coupling in the Cl–/H+ Exchanger ClC-ec1” Journal of the American Chemical Society 138, 3066.
Khantwal, C.M.; Abraham S.J.; Han, W.; Jiang T.; Chavan T.S.; Cheng R.C.; Elvington S.M.; Liu C.M.; Mathews I.I.; Stein R.A.; Mchaourab H.S.; Tajkhorshid, E.;* Maduke, M.* (2016) “Revealing an outward-facing open conformational state in a CLC Cl-/H+ exchange transporter” eLife, e11189.
Yu, H.; Han, W.; Ma, W.; Schulten, K.* (2015) “Transient β-hairpin formation in α-synuclein monomer revealed by coarse-grained molecular dynamics simulation” Journal of Chemical Physics 143, 243142 (co-first author).(Highlighted by F1000 Research)
Shen, R.; Han, W.; Fiorin, G.; Islam, S.M.; Schulten, K.; Roux, B.* (2015) “Structural refinement of proteins by restrained molecular dynamics simulations with non-interacting molecular fragments” PLoS Computational Biology 11, e1004368.
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.
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).
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.
Gamini, R.; Han, W.; Schulten, K.* (2014) “Assembly of Nsp1 nucleoporins provides insight into nuclear pore complex gating” PLoS Computational Biology 10, e1003488.
Jo, S.; Cheng, X.; Islam, S.M.; Huang, L.; Rui, H.; Zhu, A.; Lee, H.S.; Qi, Y.; Han, W.; Vanommeslaeghe, K.; MackKerell, A.D.; Roux, B.;* Im, W. *(2014) “CHARMM-GUI PDB manipulator for advanced modeling and simulations of proteins containing nonstandard residues” Advances in Protein Chemistry and Structural Biology, 96, 235.
Enkavi, G.; Li, J.; Wen, P.; Thangapandian, S.; Moradi, M.; Jiang, T.; Han, W.; Tajkhorshid, E.* (2014) “A microscopic view of the mechanisms of active transporter across the cellular membrane” Annual Reports in Computational Chemistry, 10, 77.
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