Curriculum Vitae - Wensheng Cai
Birthday: November-08-1965 Tel: 86-22-23503430
Title: Professor E-mail: wscai@nankai.edu.cn
Institute: College of Chemistry, Nankai University,
94 Weijin Road, Tianjin 300071, P. R. China
1981-1985 B.S Anhui University, China
1985-1988 M.S University of Science & Technology of China (USTC), China
1991-1994 Ph.D USTC, China
1994-1995 Postdoc. University of Nancy I, France
1988 – 1998: Lecturer of Chemistry, USTC, China
1998 – 2002: Associate professor of Chemistry, USTC, China
2002 – 2005: Professor of Chemistry, USTC, China
2005 – present: Professor of Chemistry, Nankai University, China
Teaching: Chemical information and modeling
Research: Molecular simulations, Chemoinformatics
Focus on theoretical simulations of supramolecular self-assemblies, such as inclusion of cyclodextrin with a variety of drug molecules, drug loading and release by micelles and liposomes, molecular movement in molecular machines, transmembrane transport of drug molecules by molecular shuttles. In charge of a number of National Natural Science Foundation research projects and international collaborative research projects.
Cooperation: University of Lorraine, CNRS, France
Scientific production : 200 publications in peer-reviewed journals
Selected Publications
(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.