简 历

蔡文生，教授，博士生导师。1994年毕业于中国科学技术大学，获理学博士学位，1994-1995于法国CNRS（国家科研中心）理论化学实验室进行博士后研究。1988-2005年在中国科学技术大学工作， 2005 年被引进南开大学化学学院工作至今。1994年以来，与法国CNRS理论化学实验室开展了多项国际合作研究，并保持了长期稳定的国际合作关系。长期从事分子模拟和化学信息学方面的研究工作，在分子机器和超分子自组装的理论模拟方面做了较深入的研究，为分子机器和药物载体的设计提供了理论依据。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, Green Chem.等SCI杂志上发表学术论文200多篇，培养硕士、博士研究生20余人。

代表性论文：

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

(2) 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.

(3) 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.

(4) 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.

(5) 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.

(6) 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.

(7) 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.

(8) Liu, Y.; Chipot, C.; Shao, X. G.; Cai, W. S. Threading or Tumbling? Insight into the Self-Inclusion Mechanism of an altro-a-Cyclodextrin Derivative. J. Phys. Chem. C 2014, 118, 19380-19386.

(9) 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.

(10) 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.

(11) 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.

(12) Cai, W. S.; Chipot, C. Frontiers in high-performance, large-scale molecular dynamics. 35 years of moleculardynamics simulations of biological systems. Acta Chimica Sinica 2013, 71, 159–168.

(13) 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.

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

(15) 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.

(16) 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.

(17) 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.

(18) Liu, P.; Dehez, F.; Cai, W. S.; Chipot, C. A Toolkit for the Analysis of Free-Energy Perturbation Calculations. J. Chem. Theory Comput. 2012, 8, 2606−2616.

(19) Liu, Y. Z.; Wu, M.; Feng, X. Z.; Shao, X. G.; Cai, W. S. Adsorption Behavior of Hydrophobin Proteins on Polydimethylsiloxane Substrates. J. Phys. Chem. B 2012, 116(40), 12227-12234.

(20) Wang, T.; Shao, X. G.; Cai, W. S.; Xue, Y. L.; Wang, S.; Feng, X. Z. Predicting the coordination geometry for Mg²⁺ in the p53 DNA-binding domain: insights from computational studies. Phys. Chem. Chem. Phys. 2011, 13, 1140-1151.

(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.

(24) Liu, Y. Z.; Chipot, C.; Shao, X. G.; Cai, W. S. Solubilizing carbon nanotubes through noncovalent functionalization. Insight from the reversible wrapping of alginic acid around a single-walled carbon nanotube, J. Phys. Chem. B 2010, 114, 5783–5789.