蔡文生 - 南开大学

个人简介

经历蔡文生，教授，博导。1985年毕业于安徽大学，同年考入中国科技大学攻读硕士，1988年获硕士学位并留校工作，1991-1994年于中国科技大学攻读博士并获博士学位。1994-1995年由王宽诚博士后基金资助在法国国家科研中心进行为期一年的博士后研究工作。回国后至2005年在中国科技大学工作，2005年8月引进至南开大学工作至今。1995年以来多次访问法国国家科研中心，与法国国家科研中心南锡大学理论化学实验室建立并保持了长期稳定的国际合作。兼任亚太环糊精协会(AOCL)委员。

研究领域

（1）环糊精作为药物载体的理论研究以及超分子自组装行为的模拟研究。包括环糊精与药物分子包结过程的自由能计算和包结物形成机制的研究，对功能化环糊精自组装形成胶束的结构特性以及作为药物载体对不同药物分子的载药机理进行了研究。（2）分子器件/机器的形成和响应机理研究。从自由能变化的角度探索温度和溶剂控制的轮烷中大环分子的穿梭或旋转运动，揭示穿梭伴随旋转或构象变化的复杂分子运动的机制，为计算机辅助纳米机器设计提供方法和理论依据。（3）对自由能算法的研究。进一步发展了eABF算法，改善了传统ABF方法在实际应用中的限制。提出了新的自由能方法——扩展广义ABF (egABF）方法，提高了高维自由能计算的效率。改进了基于几何途径的蛋白质-配体结合自由能计算方法，并基于VMD平台实现了相应的图形界面插件，方便了用户。

近期论文

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Fu, H. H.; Shao, X. G.; Chipot, C.; Cai, W. S. The lubricating role of water in the shuttling of rotaxanes. Chem. Sci. 2017, 8, 5087-5094. Fu, H. H.; Shao, X. G.; Chipot, C.; Cai, W. S. The extended adaptive biasing force algorithm. An on-the-fly implementation for accurate free-energy calculations. J. Chem. Theory Comput. 2016, 12, 3506–3513. Zhao, T. F.; Fu, H. H.; Lelièvre, T.; Shao, X. G.; Chipot, C.; Cai, W. S. The extended generalized adaptive biasing force algorithm for multidimensional free-energy calculations. J. Chem. Theory Comput., 2017, 13, 1566-1576 Wang, S. S.; Shao, X. G.; Cai, W. S. Solvent and Structure Effects on the Shuttling in Pillar[5]arene/Triazole Rotaxanes. J Phys. Chem. C, 2017, 121 (45), 25547–25553. Liu, P.; Shao, X. G.; Chipot, C.; Cai, W. S. The true nature of rotary movements in rotaxanes. Chem. Sci. 2016, 7, 457–462. Fu, H. H.; Shao, X. G.; Chipot, C.; Cai, W. S. Extended adaptive biasing force algorithm. An on-the-fly implementation for accurate free-energy calculations. J. Chem. Theory Comput. 2016, 12(8), 3506-3513. Wang, S. S.; Zhao, T. F.; Shao, X. G.; Chipot, C.; Cai, W. S. Complex movements in rotaxanes: shuttling coupled with conformational transition of cyclodextrins. J. Phys. Chem. C 2016, 120(34): 19479-19486. Liu, Y.; Chipot, C.; Shao, X. G.; Cai, W. S. How does the solvent modulate shuttling in a pillararene/imidazolium [2]rotaxane? Insights from free energy calculations. J. Phys. Chem. C 2016, 120, 6287–6293. Zong, Z. Y.; He, R. L.; Fu, H. H.; Zhao, T. F.; Chen, S. L.; Shao, X. G.; Zhang, D. Y.; Cai, W. S. Pretreating cellulases with hydrophobins for improving bioconversion of cellulose: An experimental and computational study. Green Chem. 2016, 18, 6666–6674. Fu, H. H.; Comer, J.; Cai, W. S.; Chipot, C. Sonoporation at small and large length scales: effect of cavitation Bubble Collapse on Membranes. J. Phys. Chem. Lett. 2015, 6, 413-418. Liu, P.; Chipot, C.; Cai, W. S.; Shao, X. G. Unveiling the underlying mechanism for compression and decompression strokes of a molecular engine. J. Phys. Chem. C 2014, 118, 12562-12567. Liu, Y.; Chipot, C.; Shao, X. G.; Cai, W. S. Threading or Tumbling? Insight into the Self-Inclusion Mechanism of an altro-?-Cyclodextrin Derivative. J. Phys. Chem. C 2014, 118, 19380-19386. He, J.; Chipot, C.; Shao, X. G.; Cai, W. S. Cooperative Recruitment of Amphotericin B Mediated by a Cyclodextrin Dimer. J. Phys. Chem. C 2014, 118, 24173–24180. Fu, H. H.; Liu, Y. Z.; Adrià, F.; Shao, X. G.; Cai, W. S.; Chipot, C. From Material Science to Avant-Garde Cuisine. The Art of Shaping Liquids into Spheres. J. Phys. Chem. B 2014, 118, 11747–11756. Liu, P.; Shao, X. G.; Chipot, C.; Cai, W. S. Complexation mechanism of cucurbit[6]uril with hexamethylene diammonium cations in saline solution. Phys. Chem. Chem. Phys. 2014, 16, 24169-24172. He, J.; Chipot, C.; Shao, X. G.; Cai, W. S. Cyclodextrin-Mediated Recruitment and Delivery of Amphotericin B. J. Phys. Chem. C 2013, 117, 11750?11756. Comer, J.; Dehez, F.; Cai, W. S.; Chipot, C. Water Conduction through a Peptide Nanotube. J. Phys. Chem. C 2013, 117, 26797?26803. Liu, P.; Chipot, C.; Shao, X. G.; Cai, W. S. How do α-cyclodextrins self-organize on a polymer chain? J. Phys. Chem. C 2012, 116, 17913–17918. Liu, P.; Chipot, C.; Shao, X. G.; Cai, W. S. Solvent-controlled shuttling in a molecular switch. J. Phys. Chem. C 2012, 116, 4471- 4476. Liu, Y. Z.; Chipot, C.; Shao, X. G.; Cai, W. S. Edge effects control helical wrapping of carbon nanotubes by polysaccharides. Nanoscale 2012, 4, 2584-2589. Liu, Y. Z.; Chipot, C.; Shao, X. G.; Cai, W. S. Free-energy landscape of the helical wrapping of a carbon nanotube by a polysaccharide. J. Phys. Chem. C 2011, 115, 1851-1856. Wang, T.; Chipot, C.; Shao, X. G.; Cai, W. S. Structural characterization of micelles formed of cholesteryl-functionalized cyclodextrins. Langmuir 2011, 27, 91-97. Liu, P.; Cai, W. S.; Chipot, C.; Shao, X. G. Thermodynamic insights into the dynamic switching of a cyclodextrin in a bistable molecular shuttle, J. Phys. Chem. Lett. 2010, 1, 1776-1580.