李欣 女大连化学物理研究所
副研究员 硕士生导师
电话：+86-**
电子邮件：lixindl@dicp.ac.cn
通信地址：辽宁省大连市中山路457号
邮政编码：116023

2005年毕业于辽宁师范大学化学化工学院，获博士学位，并于同年7月加入北京大学化学与分子工程学院做博士后研究，2007年6月来到日本京都大学福井謙一記念研究中心从事理论研究工作。2011年12月作为大连化学物理研究所“百人计划”引进人才加入分子反应动力学国家重点实验室。
研究简介 主要从事极化力场发展、程序设计、计算量子化学、反应机理研究、分子动力学模拟、非绝热QM/MM分子动力学模拟方法发展与应用、多尺度模拟方法的发展和应用、以及光生物和金属酶等复杂体系的研究。已在国内外著名学术刊物上（如WIREs Comput. Mol. Sci.，J. Am. Chem. Soc.，J. Chem. Theory Comput.，J. Comp. Chem.，J. Phys. Chem.，J. Chem. Phys.，Eur. J. Org. Chem.，J. Theor. Comp. Chem.）发表多篇较高水平的文章，并撰写两本书的章节。
主要研究方向1．模拟研究光生物体系的反应机制

2．模拟研究酶催化反应

3．可极化力场的发展


发表文章与著作1. Lung Wa Chung, Hajime Hirao, Xin Li, and Keiji Morokuma, “The ONIOM Method: Its Foundation and Applications to Metalloenzymes and Photobiology”, WIREs Comput. Mol. Sci. 2, 327-350 (2012).
2. Jiayun Pang, Xin Li, Keiji Morokuma, Nigel S. Scrutton, and Michael J. Sutcliffe, “Large-Scale Domain Conformational Change Is Coupled to the Activation of the Co?C Bond in the B12-Dependent Enzyme Ornithine 4,5-Aminomutase: A Computational Study” J. Am. Chem. Soc. 134, 2367-2377 (2012).
3. Lung Wa Chung, Xin Li, Hajime Hirao, and Keiji Morokuma, “Comparative Reactivity of Ferric-Superoxo and Ferryl-Oxo Species in Heme and Non-Heme Complexes”, J. Am. Chem. Soc. (Commun.) 133, 20076-20079 (2011).
4. Safwat Abdel-Azeim, Xin Li, Lung Wa Chung, and Keiji Morokuma, “Zinc-Homocysteine Binding in Cobalamin-Dependent Methionine Synthase and its Role in Substrate Activation: DFT, ONIOM, and QM/MM Molecular Dynamics Studies”, J. Comp. Chem. 32, 3154-3167 (2011).
5. Xin Li, Lung Wa Chung, and Keiji Morokuma, “Modeling Photobiology Using Quantum Mechanics (QM) and Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations,” In “Computational Methods for Large systems: Electronic Structure Approaches for Biotechnology and Nanotechnology” Reimers, J. R. Eds. John Wiley & Sons, Inc., Hoboken, 2011, pp 397-433.
6. Xin Li, Lung Wa Chung, and Keiji Morokuma,“Photodynamics of All-trans Retinal Protonated Schiff Base in Bacteriorhodopsin and Methanol Solution”, J. Chem. Theory Comput. (Lett.) 7, 2694–2698 (2011).
7. Lung Wa Chung, Xin Li, and Keiji Morokuma, “Modeling Enzymatic Reactions in Metalloenzymes and Photobiology by Quantum Mechanics (QM) and Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations,” In “Quantum Biochemistry” Matta, C. Eds. WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, 2010, pp 85-130.
8. Lung Wa Chung,^? Xin Li,^? Hiroshi Sugimoto, Yoshitsugu Shiro, and Keiji Morokuma, “ONIOM Study on a Missing Piece in Our Understanding of Heme Chemistry: Bacterial Tryptophan 2,3-Dioxygenase with Dual Oxidants”, J. Am. Chem. Soc. 132, 11993 (2010). ^?These authors contributed equally
9. Xin Li, Lung Wa Chung, Hideaki Mizuno, Atsushi Miyawaki, and Keiji Morokuma, “Competitive Mechanistic Pathways for Green-to-Red Photoconversion in the Fluorescent Protein Kaede: A Computational Study”, J. Phys. Chem. B 114, 16666 (2010).
10. Xin Li, Lung Wa Chung, Hideaki Mizuno, Atsushi Miyawaki, and Keiji Morokuma, “A Theoretical Study on the Nature of On- and Off-States of Reversibly Photoswitching Fluorescent Protein Dronpa: Absorption, Emission, Protonation, and Raman”, J. Phys. Chem. B 114, 1114 (2010).
11. Xin Li, Lung Wa Chung, Hideaki Mizuno, Atsushi Miyawaki, and Keiji Morokuma, “Primary Events of Photodynamics in Reversible Photoswitching Fluorescent Protein Dronpa”, J. Phys. Chem. Lett. 1, 3328 (2010).
12. Xin Li, Lung Wa Chung, Piotr Paneth, and Keiji Morokuma, “DFT and ONIOM(DFT:MM) Studies on Co-C Bond Cleavage and Hydrogen Transfer in B12-Dependent Methylmalonyl-CoA Mutase. Stepwise or Concerted Mechanism?” J. Am. Chem. Soc. 131, 5115 (2009).
13. Lung Wa Chung, Xin Li, Hiroshi Sugimoto, Yoshitsugu Shiro, and Keiji Morokuma, “Density Functional Theory Study on a Missing Piece in Understanding of Heme Chemistry: The Reaction Mechanism for Indoleamine 2,3-Dioxygenase and Tryptophan 2,3-Dioxygenase”, J. Am. Chem. Soc. 130, 12299 (2008).
14. Xin Li, Si-Yu Ye, Chuan He, and Zhi-Xiang Yu, “Mechanisms of Br?nsted Acid Catalyzed Additions of Phenols and Protected Amines to Olefins: A DFT Study”, Eur. J. Org. Chem. 4296 (2008).
15. Xin Li, Li-Dong Gong, and Zhong-Zhi Yang, “Molecular Dynamics Simulations of LiCl Association and NaCl Association in Water by Means of ABEEM/MM”, Science in China Series B: Chemistry 51, 1221 (2008).
16. Fu-Qiang Shi, Xin Li, Yuanzhi Xia, Liming Zhang, and Zhi-Xiang Yu, “DFT Study of the Mechanisms of In Water Au(I)-Catalyzed Tandem [3,3]-Rearrangement/Nazarov Reaction/[1,2]-Hydrogen Shift of Enynyl Acetates: A Proton-Transport Catalysis Strategy in the Water-Catalyzed [1,2]-Hydrogen Shift”, J. Am. Chem. Soc. 129, 15503 (2007).
17. Ling Xu, Xin Li, Maolin Zhai, Ling Huang, Jing Peng, Jiuqiang Li, and Genshuan Wei, “Ion-Specific Swelling of Poly (Styrene Sulfonic Acid) Hydrogel”, J. Phys. Chem. B 111, 3391 (2007).
18. Xin Li and Zhong-Zhi Yang, “ABEEM/MM-based Pair Potential for Molecular Dynamics Simulation of Fe²⁺(aq) and Fe³⁺(aq)”, J. Theor. Comp. Chem. 5, 341 (2006).
19. Xin Li and Zhong-Zhi Yang, “An Ab initio Study of Proton-Transfer Reaction in Be²⁺(H₂O)_n and the Spatial Changing Feature in the Formation Process of Hydroxide”, J. Theor. Comp. Chem. 5, 75 (2006).
20. Zhong-Zhi Yang and Xin Li, “Molecular Dynamics Simulations of Alkaline-Earth Metal Cations in Water by Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics”, J. Chem. Phys. 123, 094507 (2005).
21. Xin Li and Zhong-Zhi Yang, “Study of Lithium Cation in Water Clusters: Based on Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics”, J. Phys. Chem. A 109, 4102 (2005).
22. Zhong-Zhi Yang and Xin Li, “Ion Solvation in Water from Molecular Dynamics Simulation with the ABEEM/MM Force Field”, J. Phys. Chem. A (Letters) 109, 3517 (2005).
23. Xin Li and Zhong-Zhi Yang, “Hydration of Li⁺-Ion in Atom-Bond Electronegativity Equalization Method–7P Water: A Molecular Dynamics Simulation Study”, J. Chem. Phys. 122, 084514 (2005).