研究领域
生物分子的动力学模拟和酶反应机理的理论研究
Pseudobond QM/MM计算方法的发展
vdW复合物的高精度势能面和光谱研究
近期论文
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Yanzi Zhou and Yingkai Zhang, “Serine protease acylation proceeds with a subtle re-orientation of the histidine ring at the tetrahedral intermediate”, Chem. Commun. 47, 1577 (2011)
Yanzi Zhou, Shenglong Wang, and Yingkai Zhang, “Catalytic Reaction Mechanism of Acetylcholinesterase Determined by Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulation.” J. phys.Chem. B. 114, 8817 (2010)
Yanzi Zhou, Daiqian Xie, and Donghui Zhang “A three-dimensional ab initio potential energy surface and predicted infrared spectra for the He−N2O complex.” J. Chem. Phys. 124, 144317 (2006).
Yanzi Zhou and Daiqian Xie, “Three-dimensional ab initio potential energy surface and rovibrational spectra of the H2–Kr complex.” J. Chem. Phys. 123, 134323 (2005).
Yanzi Zhou and Daiqian Xie, “Intermolecular potential energy surface and rovibrational spectra of the He–N2O complex from ab initio calculations.” J. Chem. Phys. 120, 8575 (2004).
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