Molecular simulations, Chemoinfometrics.

Focus on theoretical simulations and algorithm developments for investigation of molecular machines and nano-supramolecular self-assemblies, including 

(1) inclusion of cyclodextrin with a variety of drug molecules, drug loading and release by micelles and liposomes, 

(2) molecular movements in molecular machines, transmembrane transport of drug molecules by molecular shuttles,

 (3) development of free-energy calculation methods.

1981-1985 B.S, Anhui University, P.R. China

1985-1988 M.S, University of Science & Technology of China, P.R. China

1991-1994 Ph.D, University of Science & Technology of China, P.R. China

1994-1995 Postdoctor, University of Nancy I, France

1988 – 2005: University of Science & Technology of China, Hefei, Anhui, 230026, P.R. China

2005-present: Nankai University, Tianjin, 300071, P.R. China

In charge of several National Natural Science Foundation research projects and international collaborative research projects. Published more than 200 articles on Chem. Sci., J Phy. Chem. Lett., Nanoscale and other SCI journals.

Selected Publications:

(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.