Baofu Qiao

Education

Ph.D., Chemistry, Institute of Chemistry, Chinese Academy of Sciences

Journal Articles

(2025). The Role of Asparagine as a Gatekeeper Residue in the Selective Binding of Rare Earth Elements by Lanthanide-Binding Peptides. Chemistry: A European Journal, 31. e202501318.

(2025). Tunable and scalable solvent-free protein liquids via noncovalent chemistry.

(2025). Protein Like Polymer for Inhibition of Tau Fibril Propagation in Human Derived Models of Neurodegeneration. bioRxiv, 2025.02.02.636155.

(2025). A Biomimetic Multi-Component Subunit Vaccine via Ratiometric Loading of Hierarchical Hydrogels. Nature Communications , 16. 5443.

(2025). AlloBench: A dataset pipeline for the development and benchmarking of allosteric site prediction tools . ACS Omega, 10. 17973.

(2024). Proteomimetic Polymers Trigger Potent Antigen-Specific T Cell Responses to Limit Tumor Growth . J. Am. Chem. Soc., 146. 14959.

(2024). Tips and Tricks in the Modelling of Supramolecular Peptide Assemblies. ACS Omega, 9. 31254.

(2024). Conformational Studies of Globular Proteomimetic Brush Polymers of Structured and Unstructured Peptides . Chemical Science, 15(34). 13899-13908.

(2024). Lanthanide binding peptide surfactants at air-aqueous interfaces for interfacial separation of rare earth elements. Proceedings of the National Academy of Sciences, 121(52). e2411763121.

(2024). Controlled Adsorption of Multiple Bioactive Proteins Enables Targeted Mast Cell Nanotherapy. Nature Nanotechnology, 19. 698.

(2024). Inhibiting the Keap1/Nrf2 Protein-Protein Interaction with Protein-Like Polymers . Advanced Materials, 36. 2311467.

(2024). Allosteric Regulation in SARS-CoV-2 Spike Protein. Physical Chemistry Chemical Physics, 26. 6582.

(2023). Mesoscopic simulations of protein corona formation on zwitterionic peptide-grafted gold nanoparticles. Journal of Nanoparticle Research, 25(6). 108.

(2022). Microporous water with high gas solubilities. Nature, 608. 712.

(2022). Acid Base Equilibrium and Dielectric Environment Regulate Charge in Supramolecular Nanofibers. Frontiers in Chemistry, 10. 852164.

(2022). Functional enzyme polymer complexes. Proceedings of the National Academy of Sciences, 119(13). e2119509119.

(2022). Specific Ion Effects in Lanthanide Amphiphile Structures at the Air-Water Interface and Their Implications for Selective Separation. ACS Applied Materials & Interfaces, 14(5). 7504-7512.

(2021). Origin of Proteolytic Stability of Peptide Brush Polymers as Globular Proteomimetics. ACS Central Science, 7(12). 2063.

(2021). Origins of Clustering of Metalate Extractant Complexes in Liquid Liquid Extraction. ACS Applied Materials & Interfaces, 13. 24194.

(2020). PDADMAC/PSS oligoelectrolyte multilayers: Internal structure and hydration properties at early growth stages from atomistic simulations. Molecules, 25(8). 1848.

(2020). Protein surface printer for exploring protein domains. Journal of Chemical Information and Modeling, 60(10). 5255.

(2020). Enhanced binding of SARS-CoV-2 spike protein to receptor by distal polybasic cleavage sites. ACS Nano, 14(8). 10616.

(2020). Single-chain heteropolymers transport protons selectively and rapidly. Nature, 577. 216.

(2020). Homopolymer self-assembly of poly (propylene sulfone) hydrogels via dynamic noncovalent sulfone-sulfone bonding. Nature communications, 11(1). 4896.

(2020). Insights into the enhanced catalytic activity of cytochrome c when encapsulated in a metal-organic framework. Journal of the American Chemical Society, 142(43). 18576.

(2019). Mirror like Protein Dimers Stabilized by Local Heterogeneity at Protein Surfaces. The Journal of Physical Chemistry B, 123(118). 3907.

(2019). Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri and tetra layer systems. Soft Matter, 15(46). 9437.

(2019). Water follows polar and nonpolar protein surface domains. Proceedings of the National Academy of Sciences, 116(39). 19274-19281.

(2019). Ion association with tetra n alkylammonium cations stabilizes higher oxidation state neptunium dioxocations. Nature Communications, 10. 59.

(2018). Efficient encapsulation of proteins with random copolymers. Proceedings of the National Academy of Sciences, 115(26). 6578-6583.

(2018). Random heteropolymers preserve protein function in foreign environments. Science, 359. 1239.

(2018). An All Atom Molecular Dynamics Study of Water Dodecane Interface in the Presence of Octanol. The Journal of Physical Chemistry C, 122(1). 687-693.

(2018). Liquid Worm like and Proto Micelles: Water Solubilization in Amphiphile-Oil Solutions. Phys. Chem. Chem. Phys., 20. 12908.

(2018). Heavy Anionic Complex Creates a Unique Water Structure at a Soft Charged Interface. J. Phys. Chem. C, 29228.

(2018). Comparative CHARMM and AMOEBA Simulations of Lanthanide Hydration Energetics and Experimental Aqueous-Solution Structures. J. Chem. Theory Comput., 14(3). 1781-1790.

(2017). Water Dynamics from the Surface to the Interior of a Supramolecular Nanostructure. J. Am. Chem. Soc., 139(26). 8915-8921.

(2017). Subtle Effects of Aliphatic Alcohol Structure on Water Extraction and Solute Aggregation in Biphasic Water/n-Dodecane. Langmuir, 33(15). 3776-3786.

(2017). Ion Condensation onto Self-Assembled Nanofibers. J. Polym. Sci. Part B Polym. Phys., 55. 901.

(2017). Complexation Enhancement Drives Water-to-Oil Ion Transport: A Simulation Study. Chemistry-A European Journal, 23. 427.

(2017). Ion Transport Mechanisms in Liquid-Liquid Interface. Langmuir, 33(24). 6135-6142.

(2017). Two-Step Adsorption of PtCl62- Complexes at a Charged Langmuir Monolayer: Role of Hydration and Ion Correlations. J. Phys. Chem. C, 121(45). 25377-25383.

(2016). Aggregation of Heteropolyanions in Aqueous Solutions Exhibiting Short Range Attractions and Long Range Repulsions. The Journal of Physical Chemistry C, 120(2). 1317-1327.

(2016). The Lanthanide Contraction beyond Coordination Chemistry. Chemistry–A European Journal , 22. 6899.

(2015). Molecular Origins of Mesoscale Ordering in a Metalloamphiphile Phase. ACS Central Science, 1(9). 493-503.

(2014). How hydrogen bonds affect the growth of reverse micelles around coordinating metal ions. The journal of physical chemistry letters, 5(8). 1440-1444.

(2014). Structures, dynamics, and water permeation free energy across bilayers of lipid a and its analog studied with molecular dynamics simulation. The Journal of Physical Chemistry B, 118(46). 13202-13209.

(2014). Liquid-liquid phase separation of ionic liquids in solutions: ionic liquids with the triflat anion solved in aryl halides. Journal of Molecular Liquids, 192. 127.

(2014). Layer-by-layer formation of oligoelectrolyte multilayers: A combined experimental and computational study. Soft Materials, 12(sup1). S14-S21.

(2014). Generic force fields for ionic liquids. Journal of Molecular Liquids, 192. 32.

(2013). Crystalline polymorphism induced by charge regulation in ionic membranes. Proceedings of the National Academy of Sciences, 110(41). 16309-16314.

(2013). Driving Force for Crystallization of Anionic Lipid Membranes Revealed by Atomistic Simulations. The Journal of Physical Chemistry B, 117(17). 5073-5080.

(2013). Driving force for water permeation across lipid membranes. The Journal of Physical Chemistry Letters, 4(19). 3233-3237.

(2013). Potassium ions in the cavity of a KcsA channel model. Physical Review E, 88(6). 062712.

(2012). Properties of water in the interfacial region of a polyelectrolyte bilayer adsorbed onto a substrate studied by computer simulations. Physical Chemistry Chemical Physics, 14(32). 11425-11432.

(2012). Molecular crystallization controlled by pH regulates mesoscopic membrane morphology. ACS Nano, 6(12). 10901-10909.

(2011). An atomistic study of a poly (styrene sulfonate)/poly (diallyldimethylammonium) bilayer: the role of surface properties and charge reversal. Physical Chemistry Chemical Physics, 13(36). 16336-16342.

(2011). Atomistic study of surface effects on polyelectrolyte adsorption: Case study of a poly (styrenesulfonate) monolayer. Macromolecules, 44(6). 1707-1718.

(2010). Poly(Styrenesulfonate)-Poly(Diallyldimethylammonium) Mixtures: Toward the Understanding of Polyelectrolyte Complexes and Multilayers via Atomistic Simulations. Macromolecules, 43(18). 7828-7838.

(2010). Structure of 1-butylpyridinium tetrafluoroborate ionic liquid: quantum chemistry and molecular dynamic simulation studies. The Journal of Physical Chemistry, 114(11). 3990-3996.

(2009). Understanding polyelectrolyte multilayers: an open challenge for simulations. Soft Matter, 5(22). 4412-4425.

(2009). Modeling strategies for polyelectrolyte multilayers. The European Physical Journal Special Topics, 177(1). 129-148.

(2009). Description of ionic surfactant/water system by adjusting mesoscopic parameters. The Journal of Physical Chemistry B, 113(26). 8854-8859.

(2008). Study of 1, 3-dimethylimidazolium chloride with electronic structure methods and force field approaches. The Journal of chemical physics, 129(17).

(2008). Effect of anions on static orientational correlations, hydrogen bonds, and dynamics in ionic liquids: A simulational study. The Journal of Physical Chemistry B, 112(6). 1743-1751.

(2008). A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] investigated via molecular dynamics simulations. The Journal of chemical physics, 129(22).

(2004). A theory of polymer solutions without the mean-field approximation in Flory-Huggins theory. The Journal of chemical physics, 121(10). 4968-4973.

Book Chapters

(2016). Atomistic Simulation of Oligoelectrolyte Multilayers Growth. Atomistic Simulation of Oligoelectrolyte Multilayers Growth (pp. 215-228). Springer.

(2012). Modeling the Structure and Dynamics of Polyelectrolyte Multilayers. Ionic Interactions in Natural and Synthetic Macromolecules (pp. 121-166). John Wiley & Sons, Inc..

Patents and Intellectual Properties

Stebe, K., Lee, D., Radhakrishnan, R., de la Fuente-Nunez, C., Dmochowski, I., Petersson, E., Marmorstein, J., Crane, S., Hummingbird, E., Wang, Y., Biddinger, E., Maldarelli, C., Messinger, R., Tu, R., Macias, L., Schlossman, M., Sapkota, B., Sun, P., Olvera de la Cruz, M., Jiménez-Ángeles, F., & Qiao, B. (2024). Peptide Sequences And Compositions At Air-Aqueous Interfaces For Lanthanide Recovery. U.S.A..

Scott, E., Du, F., Qiao, B., & Olvera de la Cruz, M. (2021). Molecular entrapment via homopolymer self-assembly. U.S.A..

Presentations

Ianos, A., & Qiao, B. (2025, September 26). Nanoplastics Penetration Across the Blood-Brain Barrier. The 3rd Annual NanoBioNYC symposium.

Maity, D., & Qiao, B. (2025, September 26). Evaluating Martini Force Fields for Coarse-grained Simulations of Peptide Self-assembly. The 3rd Annual NanoBioNYC symposium.

Qiao, B. (2025, August 26). Homopolymer PPSU for Nanotherapy. ACS Fall Meeting.

Qiao, B. (2025, October 26). Rare Earth Elements Separation. : Queens College, CUNY.

Qiao, B. (2025, February 26). Polymer Materials for Protein Activity Retention. Hunter College, CUNY.

Qiao, B. (2025, April 26). Rare Earth Elements Separation. The Bio-Inspired Green (BIG) Science & Technology Symposium 2024, CUNY.

Qiao, B. (2025, March 26). Butterfly Effects in Protein Ligand Binding. Baruch College: BIO 3002, Baruch College.

Qiao, B. (2025, October 26). Rare Earth Elements Separation. : City College, CUNY.

Qiao, B. (2025, February 26). Peptide Design and Delivery. : Queens College, CUNY.

Qiao, B. (2025, February 26). Butterfly Effects in Protein Ligand Binding. : Chemistry Program, the Graduate Center, CUNY.

Qiao, B. (2025, April 26). Peptide Design and Delivery: Fundamental Insights into Therapeutic Drugs. : Howard University.

Qiao, B. (2025, September 26). Peptide Design and Delivery. College of Staten Island, CUNY.

Qiao, B. (2025, November 26). Butterfly Effects in Protein Ligand Binding. : Biochemistry Program, The Graduate Center, CUNY.

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