分子模拟，化学信息学

http://chinfo.nankai.edu.cn/chmm/

长期从事分子模拟方面的研究工作，在分子机器、超分子自组装体系的理论模拟以及算法研制方面做了较深入的研究。相关的研究工作包括：（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。

主持了多项相关领域的国家自然科学基金项目，如：“面向计算机辅助分子机器设计的模拟方法和应用研究”，“基于环糊精构筑的分子器件的模拟研究”，“环糊精载体药物输送大规模计算机模拟研究”，“碳纳米团簇的计算机模拟研究”，“环糊精包结行为的计算机模拟研究”和一项中法“蔡元培”交流合作项目，“抗癌药物的新型纳米载体的模拟研究”。

先后从事多项国家自然基金项目和国际合作研究项目等研究，已在Chem. Sci., J Phy. Chem. Lett., Nanoscale等SCI杂志上发表学术论文200多篇。

与法国的国际合作，先后进行了三个院级合作项目、一项中法先进研究计划项目和中法蔡元培项目，共发表合作学术研究论文30余篇。

http://chinfo.nankai.edu.cn/chmm/labintro/labintro.html

代表作：

(1)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.

(2)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.

(3)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

(4)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.

(5)Liu, P.; Shao, X. G.; Chipot, C.; Cai, W. S. The true nature of rotary movements in rotaxanes. Chem. Sci. 2016, 7, 457–462.

(6)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.

(7)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.

(8)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.

(9)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.

(10)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.

(11)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.

(12)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.

(13)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.

(14)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.

(15)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.

(16)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.

(17)Comer, J.; Dehez, F.; Cai, W. S.; Chipot, C. Water Conduction through a Peptide Nanotube. J. Phys. Chem. C 2013, 117, 26797?26803.

(18)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.

(19)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.

(20)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.

(21)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.

(22)Wang, T.; Chipot, C.; Shao, X. G.; Cai, W. S. Structural characterization of micelles formed of cholesteryl-functionalized cyclodextrins. Langmuir 2011, 27, 91-97.

(23)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.

培养硕士研究生、博士研究生25人

http://chinfo.nankai.edu.cn/chmm/labintro/labintro.html