Baofu Qiao

Asst Professor

Weissman School of Arts and Sciences

Department: Natural Sciences

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The research interests of our group focus on polymer-based nanomaterials, protein-based biophysics and biomaterials, and heavy metal ions and separation.

We are specifically interested in basic science-driven applications: how the fundamental understanding of molecular interactions benefits the design of functional materials, as well as energy applications.


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

SemesterCourse PrefixCourse NumberCourse Name
Fall 2023CHM2003General Chemistry I
Fall 2023CHM5000Independent Study Chemistry I
Fall 2023CHM5000Independent Study Chemistry I
Fall 2023CHM2003General Chemistry I
Spring 2023CHM3001General Chemistry II
Spring 2023CHM3001General Chemistry II
Spring 2023CHM5000Independent Study Chemistry I
Fall 2022CHM3001General Chemistry II
Fall 2022CHM3001General Chemistry II

Journal Articles

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

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

(2024). Proteomimetic Polymers Trigger Potent Antigen-Specific T Cell Responses to Limit Tumor Growth . JACS,

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

(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. 712-718.

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

(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.

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

(2021). Origins of Clustering of Metalate-Extractant Complexes in Liquid-Liquid Extraction. ACS Applied Materials & Interfaces, 13. 24194–24206.

(2021). Origin of Proteolytic Stability of Peptide-Brush Polymers as Globular Proteomimetics. ACS Central Science, 7(12). 2063-2072.

(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). 18576-18582.

(2020). Protein surface printer for exploring protein domains. Journal of Chemical Information and Modeling, 60(10). 5255-5264.

(2020). Single-chain heteropolymers transport protons selectively and rapidly. Nature, 577. 216-220.

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

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

(2020). Enhanced binding of SARS-CoV-2 spike protein to receptor by distal polybasic cleavage sites. ACS Nano, 14(8). 10616-10623.

(2019). Mirror-like Protein Dimers Stabilized by Local Heterogeneity at Protein Surfaces. The Journal of Physical Chemistry B, 123(118). 3907-3915.

(2019). Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri-and tetra-layer systems. Soft Matter, 15(46). 9437-9451.

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

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

(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. 1239-1243.

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

(2018). Liquid Worm-like and Proto-Micelles: Water Solubilization in Amphiphile-Oil Solutions. Phys. Chem. Chem. Phys., 20. 12908-12915.

(2018). Heavy Anionic Complex Creates a Unique Water Structure at a Soft Charged Interface. J. Phys. Chem. C, 29228–29236.

(2017). Complexation Enhancement Drives Water-to-Oil Ion Transport: A Simulation Study. Chemistry-A European Journal, 23. 427-436.

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

(2017). Ion Condensation onto Self-Assembled Nanofibers. J. Polym. Sci. Part B Polym. Phys., 55. 901-906.

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

(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.

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

(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. 6899-6904.

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

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

(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. 127-136.

(2014). Generic force fields for ionic liquids. Journal of Molecular Liquids, 192. 32-37.

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

(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.

(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). 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).

(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.

(2007). A theoretic method to predict polymer solubility parameters. Chinese Journal of Polymer Science, 25(02). 203-206.

(2004). Calculation of thermodynamic properties of polymer solutions by path integral method. Acta Polymerica Sinica, (2). 153-159.

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

(2004). Theory of polymer solutions based on volume fraction at chain-end. Chemical Journal of Chinese Universities, 25(11). 2144-2147.

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

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


Qiao, B. (2024, February 21). Polymer Materials for Protein Activity Retention. Hunter College, CUNY.

Qiao, B. (2024, April 21). Rare Earth Elements Separation. The Bio-Inspired Green (BIG) Science & Technology Symposium 2024, CUNY.

Qiao, B. (2024, February 21). Peptide Design and Delivery. : Queens College, CUNY.

Qiao, B. (2024, February 21). Butterfly Effects in Protein-Ligand Binding. : Chemistry Program, the Graduate Center, CUNY.

Qiao, B. (2024, October 21). Rare Earth Elements Separation. : City College, CUNY.

Qiao, B. (2024, March 21). Butterfly Effects in Protein-Ligand Binding. Baruch College: BIO 3002, Baruch College.

Qiao, B. (2024, April 21). Peptide Design and Delivery: Fundamental Insights into Therapeutic Drugs. : Howard University.

Qiao, B. (2024, September 21). Peptide Design and Delivery. College of Staten Island, CUNY.

Qiao, B. (2024, November 21). Butterfly Effects in Protein-Ligand Binding. : Biochemistry Program, The Graduate Center, CUNY.

Research Currently in Progess

Piskorz, T., Perez-Chirinos, L., Qiao, B., & Sasselli, I.(n.d.). Tips and Tricks in the Modelling of Supramolecular Peptide Assemblies.

Oktawiec, J., Ebrahim, O., Chen, Y., Su, K., Sharpe, C., Rosenmann, N., Barbut, C., Weigand, S., Thompson, M., Byrnes, J., Qiao, B., & Gianneschi, N.(n.d.). Conformational Studies of Globular Proteomimetic Brush Polymers of Structured and Unstructured Peptides .

Ortuno Macias, L., Jimenez-Angeles, F., Marmorstein, J., Wang, Y., Crane, S., KT, S., Sun, P., Sapkota, B., Hummingbird, E., Jung, W., Qiao, B., Lee, D., Dmochowski, I., Messinger, R., Schlossman, M., Radhakrishnan, R., Petersson, J., Olvera de la Cruz, M., Bu, W., Bera, M., Lin, B., Tu, R., Stebe, K., & Maldarelli, C.(n.d.). Lanthanide Binding Peptide Surfactants at Air-Aqueous Interfaces for Interfacial Separation of Rare Earth Elements.

KT, S., Qiao, B., Marmorstein, J., Favaro, D., Stebe, K., Petersson, J., Tu, R., Maldarelli, C., Olvera de la Cruz, M., & Messinger, R.(n.d.). Role of Water in the Selective Complexation of Rare Earth Elements by Lanthanide Binding Peptides.

TitleFunding Agency SponsorStart DateEnd DateAwarded DateTotal FundingStatus
A universal multi-drug encapsulation and delivery system employing supramolecular nanogels that self-assemble via dynamic sulfone bondingNational Institutes of Health08/25/202205/31/2024174292Funded - In Progress
CD&E: Simulation -and Data-driven Peptide Antibody Design Targeting RBD and non-RBD Epitopes of SARS-CoV-2 Spike ProteinNational Science Foundation09/01/202208/31/2025549351Funded - In Progress
Phosphorylation of alpha/beta-Tubulin is a “Toggle Switch” in Human Breast CancerNational Institutes of Health04/01/202403/31/202861166Submitted for Review
Proteomimetic Polymers: Recapitulating Protein Function for Scalable Bioengineered MaterialsOffice of Naval Research 09/01/202308/31/202875000Submitted for Review


Committee NamePosition RoleStart DateEnd Date
Representatives to the Zicklin School of BusinessAttendee, Meeting6/30/2026
Committee on Undergraduate Honors Program Committee Member8/31/2025
Peer observationCommittee Member12/6/2023
Judge for Creative Inquiry ExpoJudge5/11/2023
Peer observationCommittee Member3/28/2023
Peer observationCommittee Member3/13/2023


Committee NamePosition RoleStart DateEnd Date
GC Dissertation Fellowship 2023Committee Member1/24/20232/24/2023
Committee of the Second Level Exam Committee Member1/25/20241/25/2023


OrganizationPosition RoleOrganization StateOrganization CountryStart DateEnd DateAudience
National Science FoundationReviewer, Grant ProposalUnited States6/6/20246/7/2024National
National Science FoundationReviewer, Grant ProposalUnited States11/15/202311/17/2023National
Department of EnergyReviewer, Grant ProposalUnited States3/30/20234/23/2023National