徐沁 - 上海交通大学 - 生命科学技术学院

个人简介

2001年北京大学生物学士，2008年美国田纳西大学生物博士，2009年美国田纳西大学统计学硕士双学位。2010年至2012年在田纳西大学/橡树岭国家实验室分子生物物理中心进行博士后研究。2013年初入职上海交通大学，任副研究员。主要从事计算结构生物学与生物物理学的研究，已在JACS、Chem-Eur. J、JCTC、JPCB等杂志发表SCI论文25篇，参与主编专著1部，参与编写1部教材相关章节。目前主持国家自然基金青年基金1项。担任国际英文SCI期刊“Interdisciplinary Sciences – Computational Life Sciences”的助理编委，及Chemical Biology & Drug Design、Journal of Molecular Modeling等国际英文期刊的审稿人。

研究领域

计算结构生物学与生物物理学的研究：通过分子模拟方法，预测生物膜、蛋白质及其它大分子复合物的微观结构或动态构象变化，观察多肽复合物或靶标蛋白与药物小分子之间的相互作用，揭示酶的催化作用机理等等。使用数据库、代谢网络、统计模型等其它相关方法基于分子结构特征辅助药物设计。近期的研究工作主要有甲型流感病毒M2质子通道、CYP450代谢酶、凝血因子、与老年痴呆症相关的A-beta多肽凝聚物在小分子药物作用下解聚机制等等。

近期论文

查看导师新发文章（温馨提示：请注意重名现象，建议点开原文通过作者单位确认）

Hao Dai, Qin Xu*, Yi Xiong*, Weilin Liu, Dongqing Wei*. Improved Prediction of Michaelis Constants in CYP450-Mediated Reactions by Resilient Back Propagation Algorithm. Current Drug Metabolism, 2016, 17, online. DOI: 10.2174/1389200217666160513144551 (Impact factor: 3.0) Hui-Yuan Zhang, Qin Xu*, Fang Li, Pei-Chuan Tian, Ying-Hao Wang, Yi Xiong, Yong-Hong Zhang, Dong-Qing Wei*. Recent progresses of simulations on passive membrane permeations in China. Molecular Simulation 2016; 42(10): 799–808. (Impact factor: 1.1) Huai-Meng Fan, Ruo-Xu Gu, Yan-Jing Wang, Yun-Long Pi, Yong-Hong Zhang, Qin Xu*, Dong-Qing Wei*. The Destabilization of Alzheimer’s Aβ42 Protofibrils with a Novel Drug Candidate wgx-50 by Molecular Dynamics Simulations. J. Phys. Chem. B 2015; 119(34):11196-11202. (Impact factor: 3.2) Qi Chen, Xiaolin Cheng, Dongqing Wei, Qin Xu*. Molecular Dynamics Simulation Studies of the Wild Type and E92Q/N155H Mutant of Elvitegravir-resistance HIV-1 Integrase. Interdisciplinary Sciences-Computational Life Sciences, 2015; 7(1), 36-42. (Impact factor: 0.7) Qi Chen, John K. Buolamwini, Jeremy C. Smith, Aixiu Li, Qin Xu, Xiaolin Cheng*, Dongqing Wei*. Impact of resistance mutations on inhibitor binding to HIV-1 integrase. Journal of Chemical Information and Modeling, 2013; 53(12): 3297-3307. (Impact factor: 4.3) Ruo-Xu Gu, Limin A. Liu, Yong-Hua Wang*, Qin Xu, Dong-Qing Wei*. Structural comparison of the wild type and drug resistant mutants of the influenza M2 proton channel by molecular dynamics simulations. J. Phys. Chem. B, 2013; 117 (20), 6042–6051. (Impact factor: 3.2) Qin Xu, Jianzhuang Yao, Alexander Wlodawer, Hong Guo*. Clarification of the Mechanism of Acylation Reaction and Origin of Substrate Specificity of the Serine-Carboxyl Peptidase Sedolisin through QM/MM Free Energy Simulations. J. Phys. Chem. B, 2011; 115(10): 2470–2476. (Impact factor: 3.2). Qin Xu, Liyan Li, Hong Guo*. Understanding the mechanism of deacylation reaction catalyzed by the serine carboxyl peptidase kumamolisin-As: insights from QM/MM free energy simulations, J. Phys. Chem. B, 2010; 114(32): 10594-10600. (Impact factor: 3.2). Qin Xu, Yu-Zhuo Chu, Hao-Bo Guo, Jeremy C. Smith, Hong Guo*. Energy triplets for writing epigenetic marks: insights from QM/MM free-energy simulations of protein lysine methyltransferases. Chem-Eur. J., 2009; 15(46): 12596-12599. (Impact factor: 5.7) Qin Xu, Haobo Guo, Andrey Gorin, Hong Guo*. Stabilization of a transition-state analogue at the active site of yeast cytosine deaminase: importance of proton transfers. J. Phys. Chem. B, 2007; 111 (23): 6501-6506. (Impact factor: 3.2) Qin Xu, Haobo Guo, Alexander Wlodawer, Toru Nakayama, Hong Guo*. The QM/MM molecular dynamics and free energy simulations of the acylation reaction catalyzed by the serine-carboxyl peptidase kumamolisin-As. Biochem., 2007; 46 (12): 3784-3792. (Impact factor: 3.4) Qin Xu, Haobo Guo, Alexander Wlodawer, Hong Guo*. The Importance of Dynamics in Substrate-Assisted Catalysis and Specificity. J. Am. Chem. Soc., 2006; 128 (18): 5994 -5995. (Impact factor: 10.7) Haobo Guo, Niny Rao, Qin Xu, Hong Guo*. Origin of Tight Binding of a Near-Perfect Transition-State Analogue by Cytidine Deaminase: Implications for Enzyme Catalysis. J. Am. Chem. Soc., 2005; 127 (9): 3191-3197. (Impact factor: 10.7) Qin Xu, Hong Guo*. Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Cytidine Deaminase: From Stabilization of Transition State Analogues to Catalytic Mechanisms. J. Phys. Chem. B, 2004; 108(7): 2477- 2483. (Impact factor: 3.2)