PUBLICATIONS

Google Scholar Profile

Nano-bio Interfaces

(1) Shao Q.; Hall C. K., Selectivity of Glycine for Facets on Gold Nanoparticles, J. Phys. Chem. B 2017, 122 (13), 3491-3499

(2) Shao Q.; Hall C. K., Allosteric Effects of Gold Nanoparticle on Human Serum Albumin, Nanoscale 2017, 9(1):380-390

(3) Shao Q.; Hall C. K., Binding Preferences of Amino Acids for Gold Nanoparticles: a Molecular Simulation Study. Langmuir 2016, 32(31):7888-7896

(4) Shao Q.; Hall C. K., Protein Adsorption on Nanoparticles: Model Development Using Computer Simulation J. Phys. Conden. Matter. 2016 28(41):414019

(5) Shao Q.; Hall C. K., A Discontinuous-Potential Model for Protein-Protein Interactions, Molecular Modeling and Simulation: Applications and Perspectives 2016:1-20

(6) Wang Y. M., Shao Q., and Hall C. K., N-terminal Prion Protein Peptides (PrP120-144) Form Parallel In-register β-sheets via Multiple Nucleation-dependent Pathways, J. Biol. Chem. 291(42):22093-22105.

Zwitterionic Functional Materials

(7) Zhao, Y.; Bai, T., Shao, Q., Jiang, S. Y., Shen Q. A., Thermoresponsive self-assembled NiPAm-zwitterion copolymers, Polym. Chem., 2015, 6, 1066-1077.

(8) Shao, Q.; Jiang, S. Y., Molecular Understanding and Design of Zwitterionic Materials. Adv. Mater. 2015,27(1):15-26.

(9) Shao, Q.; Jiang, S. Y., Influence of Charged Groups on Properties of Zwitterionic Moieties: A Molecular Simulation Study.  J. Phys. Chem. B, 2014, 118 (27): 7630–7637.

(10) Shao, Q.; Mi L., Bai T., Han X., Liu S., Li Y. T.; and Jiang S. Y., Differences in Cationic and Anionic Charge Densities Dictate Zwitterionic Associations and Stimuli Responses. J. Phys. Chem. B, 2014, 118 (24): 6956–6962.

(11) Shao, Q.; White, A. D.; Jiang, S. Y., Difference of Carboxybetaine and Oligo(ethylene glycol) Moieties in Altering Hydrophobic Interactions: A Molecular Simulation Study. J. Phys. Chem. B, 2014, 118(1): 189-194.

(12) Bai, T.; Liu, S.; Sun, F.; Sinclair, A.; Zhang, L.; Shao, Q.; Jiang, S. Y., Zwitterionic Fusion in Hydrogels and Spontaneous and Time-independent Self-healing under Physiological Conditions. Biomaterials 2014, 35(13), 3926-3933

(13) Mi L.; White A. D.; Shao Q.; Setlow P.; Li Y. Q.; Jiang S. Y.; Chemical Insights into Dodecylamine Spore Lethal Germination. Chem. Sci. 2014, 5, 3320-3324.

(14) Leng C.; Han, X. F.; Shao, Q.; Zhu, Y. H.; Li, Y. T.; Jiang, S. Y.; Chen, Z. In situ Probing the Surface Hydration of Zwitterionic Polymer Brushes: Structural and Environmental Effects. J. Phys. Chem. C, 2014, 118 (29): 15840–15845.

(15) Sundaram, H. S.; Ella-Menye, J. R.; Brault N. D.; Shao Q.; Jiang S. Y., Reversibly Switchable Polymer with Cationic/Zwitterionic/Anionic Behavior through Synergistic Protonation and Deprotonation. Chem. Sci., 2014, 5(1): 200-205.

(16) Shao, Q.; Jiang, S. Y., Effects of Carbon Spacer Length on Zwitterionic Carboxybetaines. J. Phys. Chem. B, 2013,117 (5): 1357–1366.

(17) White, A. D.; Keefe, A. J.; Ella-Menye, J.-R.; Nowinski, A. K.; Shao, Q.; Pfaendtner, J.; Jiang, S., Free Energy of Solvated Salt Bridges: A Simulation and Experimental Study. J. Phys. Chem. B, 2013, 117 (24): 7254-7259.

(18) White, A. D.; Keefe, A. J.; Nowinski, A. K.; Shao, Q.; Caldwell, K.; Jiang, S., Standardizing and Simplifying Analysis of Peptide Library Data. J. Chem. Inf. Model. 2013, 53 (2): 493-499.

(19) Shao, Q.; He, Y.; White, A. D.; Jiang, S. Y., Different Effects of Zwitterion and Ethylene Glycol on Proteins. J. Chem. Phys., 2012, 136 (22): 225101.

(20) Mi, L.; Giarmarco, M. M.; Shao, Q.; Jiang, S. Y., Divalent Cation-mediated Polysaccharide Interactions with Zwitterionic Surfaces. Biomaterials 2012, 33 (7): 2001-2006.

(21) Shao, Q.; He, Y.; Jiang, S. Y., Molecular Dynamics Simulation Study of Ion Interactions with Zwitterions. J. Phys. Chem. B, 2011, 115 (25): 8358-8363.

(22) He, Y.; Shao, Q.; Tsao, H. K.; Chen, S. F.; Goddard, W. A.; Jiang, S. Y., Understanding Three Hydration-Dependent Transitions of Zwitterionic Carboxybetaine Hydrogel by Molecular Dynamics Simulations. J. Phys. Chem. B, 2011, 115 (40): 11575-11580.

(23) He, Y.; Shao, Q.; Chen, S. F.; Jiang, S. Y., Water Mobility: A Bridge between the Hofmeister Series of Ions and the Friction of Zwitterionic Surfaces in Aqueous Environments. J. Phys. Chem. C, 2011, 115 (31): 15525-15531.

(24) He, Y.; Shao, Q.; Chen, S. F.; Jiang, S. Y., Chaotrope vs. Kosmotrope: Which One Has Lower Friction? J. Chem. Phys. 2011, 135 (15): 154702 .

(25) Shao, Q.; He, Y.; White, A. D.; Jiang, S. Y., Difference in Hydration between Carboxybetaine and Sulfobetaine. J. Phys. Chem. B, 2010, 114 (49): 16625-16631.

Membrane Separation

(26) Zhu, Y. D.; Guo, X. J.; Shao, Q.; Wei, M. J.; Wu, X. M.; Lu, L. H.; Lu, X. H., Molecular Simulation Study of the Effect of Inner Wall Modified Groups on Ionic Hydration Confined in Carbon Nanotube. Fluid Phase Equilib. 2010, 297 (2): 215-220. 

(27) Guo, X. J.; Shao, Q.; Lu, L. H.; Zhu, Y. D.; Wei, M. J.; Lu, X. H., Molecular Dynamics Simulation Study of Ionic Hydration in Negatively Charged Single-Walled Carbon Nanotubes. J. Nanosci. Nanotechnol. 2010, 10 (11): 7620-7624.

(28) Shao, Q.; Zhou, J.; Lu, L. H.; Lu, X. H.; Zhu, Y. D.; Jiang, S. Y., Anomalous Hydration Shell Order of Na+ and K+ inside Carbon Nanotubes. Nano Letters 2009, 9 (3): 989-994.

(29) Zhu, Y. D.; Wei, M. J.; Shao, Q.; Lu, L. H.; Lu, X. H.; Shen, W. F., Molecular Dynamics Study of Pore Inner Wall Modification Effect in Structure of Water Molecules Confined in Single-Walled Carbon Nanotubes. J. Phys. Chem. C 2009, 113 (3): 882-889.

(30) Liu, C.; Ji, Y.; Shao, Q.; Feng, X.; Lu, X. In Molecular Therodynamics of Complex Systems; Lu, X., Hu, Y., Eds. 2009; Vol. 131, p 193.

(31) Shao, Q.; Lu, L. H.; Lu, X. H.; Wei, M. J.; Zhu, Y. D.; Shen, W. F., Molecular Simulation of Solute Hydration Structure in Nanoscale Confinement. Acta Physico-Chimica Sinica 2009, 25 (3): 583-589.

(32) Shao, Q.; Huang, L. L.; Zhou, J.; Lu, L. H.; Zhang, L. Z.; Lu, X. H.; Jiang, S. Y.; Gubbins, K. E.; Shen, W. F., Molecular Simulation Study of Temperature Effect on Ionic Hydration in Carbon Nanotubes. Phys. Chem. Chem. Phys. 2008, 10 (14): 1896-1906.

(33) Shao, Q.; Huang, L. L.; Zhou, J.; Lu, L. H.; Zhang, L. Z.; Lu, X. H.; Jiang, S. Y.; Gubbins, K. E.; Zhu, Y. D.; Shen, W. F., Molecular Dynamics Study on Diameter Effect in Structure of Ethanol Molecules Confined in Single-walled Carbon Nanotubes. J. Phys. Chem. B, 2007, 111 (43): 15677-15685.

(34) Shao, Q.; Huang, L. L.; Lu, X. H.; Lu, L. H.; Zhu, Y. D.; Shen, W. F., Molecular Simulation Study of the Structure and Diffusion of Ethanol Molecules Confined in Carbon Nanotubes. Acta Chimica Sinica 2007, 65 (20): 2217-2223.

 (35) Lu, L. H.; Shao, Q.; Huang, L. L.; Lu, X. H., Simulation of Adsorption and Separation of Ethanol-Water Mixture with Zeolite and Carbon Nanotube. Fluid Phase Equilib. 2007, 261 (1-2): 191-198;

(36) Lu, L. H.; Lu, X. H.; Chen, Y. P.; Huang, L. L.; Shao, Q.; Wang, Q., Monte Carlo Simulation of Adsorption of Binary and Quaternary Alkane Isomers Mixtures in Zeolites: Effect of Pore Size and Structure. Fluid Phase Equilib. 2007, 259 (2): 135-145.

(37) Huang, L. L.; Zhang, L. Z.; Shao, Q.; Lu, L. H.; Lu, X. H.; Jiang, S. Y.; Shen, W. F., Simulations of Binary Mixture Adsorption of Carbon Dioxide and Methane in Carbon Nanotubes: Temperature, Pressure, and Pore Size Effects. J. Phys. Chem. C, 2007, 111 (32): 11912-11920.

(38) Chen, Y. P.; Lu, L. H.; Shao, Q.; Huang, L. L.; Lu, X. H., Adsorption and Diffusion of Alkanes in Mordenite. Acta Physico-Chimica Sinica 2007, 23 (6): 905-910.

(39) Huang, L. L.; Zhang, L. Z.; Shao, Q.; Wang, J.; Lu, L. H.; Lu, X. H.; Jiang, S. Y.; Shen, W. F., Molecular Dynamics Simulation Study of the Structural Characteristics of Water Molecules Confined in Functionalized Carbon Nanotubes. J. Phys. Chem. B, 2006, 110 (51): 25761-25768.

(40) Huang, L. L.; Shao, Q.; Lu, L. H.; Lu, X. H.; Zhang, L. Z.; Wang, J.; Jiang, S. Y., Helicity and Temperature Effects on Static Properties of Water Molecules Confined in Modified Carbon Nanotubes. Phys. Chem. Chem. Phys. 2006, 8 (33): 3836-3844.

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