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College of Engineering and Computing

Faculty and Staff

Tao Wei

Title: Associate Professor
Department: Chemical Engineering, Biomedical Engineering
College of Engineering and Computing
Phone: 803-777-3297
Office: Room 3C45, Swearingen Building
301 Main Street, Columbia, SC 29208
Resources: My CV
Google Scholar
My Website
Tao Wei headshot


Dr. Tao Wei's lab focuses on functional materials and biotechnologies using the combination of multiscale simulations, experiments and machine learning.


Ph.D., Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, 12/2008.
M.S., Department of Chemical Engineering, Nanjing University of Technology, Nanjing, China, 06/2002.
B.S., Department of Chemical Engineering, Nanjing University of Technology, Nanjing, China, 06/1999.

Research Overview

Dr. Wei lab focuses on functional materials and biotechnologies to tackle challenges in health, energy and environment. To achieve structure-function design, we combine our house-developed multiscale simulation framework (quantum, atomistic, mesoscopic and continuum scales) with theories, machine learning and experiments at the interface between chemistry, physics and biology.

My lab is working on four specific areas: 1) biomaterials, biocompatible materials and biotechniques; 2) polymer membrane and semiconducting polymers; 3) low-dimensional or nanoporous materials; 4) materials at severe conditions.

Our recent research projects about crosslinked polymer membrane, biosensor development (surface enhance Raman and dielectric spectroscopy spectrum) and the fundamental studies of bio-nano interactions and abiotic-biotic interfacial Redox have been funded by NSF, NASA, DoE and DoD.


NSF CAREER Award, 2020

Selected Publications

Sarker, P., Lu, T., Liu, D., Wu, G., Chen, H., Sajib, M.S.J., Jiang, S., Chen, Z., Wei, T., Hydration Behaviors of Nonfouling Zwitterionic Materials. Chemical Science. 2023, 14, 7500.

Zhang, C., Bu, G., Sajib, M.S.J., Meng, L., Xu, S., Zheng, S., Zhang, L., Wei, T., PXLink: A simulation program of polymer crosslinking to study of polyamide membrane. Computer Physics Communications, 2023, 291,108840.

Zheng, S., Wei, Y., Lin, Y., Wei, T., Graphic contrastive learning analyses of discontinuous molecular dynamics simulations: Study of protein folding upon adsorption. Applied Physics Letters, 2023, 122, 253701.

Guo, W., Lu, T., Crisci, R., Nagao, S., Wei, T., Chen, Z., Determination of protein conformation and orientation at buried solid/liquid interfaces. Chemical Science, 2023, 14, 2999.

Yuan, Z., McMullen, P., Luozhong, S., Sarker, P., Tang, C., Wei, T., Jiang, S.. Hidden hydrophobicity impacts polymer immunogenicity. Chemical Science, 2023, 14, 2033.

Sarker, P., Chen, G.T., Sajib, M.S.J., Jones, N.W., Wei, T., Hydration and antibiofouling of TMAO-derived zwitterionic polymers surfaces studied with atomistic molecular dynamics simulations. Colloids Surf. A: Physicochem. Eng., 2022, 653, 129943.

Sarker, P., Sajib, M.S.J., Tao, X., Wei, T., Multiscale simulation of protein corona formation on silver nanoparticles: study of ovispirin-1 peptide adsorption. J. Phys. Chem. B, 2022, 126, 601.

Chen, J., Xu, E., Wei, Y., Chen, M., Wei, T., Zheng, S., Graph clustering analyses of discontinuous molecular dynamics simulations: study of lysozyme adsorption on a graphene surface. Langmuir, 2022, 38,10817.

Huang, H., Zhang, C., Crisci, R., Lu, T., Hung, H.C., Sajib, M.S.J., Sarker, P., Ma, J., Wei, T., Jiang, S., Chen, Z., Strong surface hydration and salt resistant mechanism of a new nonfouling zwitterionic polymer based on protein stabilizer TMAO. JACS, 2021, 143, 16786.

Zheng, S., Sajib, M.S.J., Wei, Y., Wei, T., Discontinuous molecular dynamics simulations of biomolecule interfacial behavior: Study of ovispirin-1 adsorption on a graphene surface. Journal of Chemical Theory and Computation, 2021, 17, 1874.

Zuo, Y.Y., Uspal, W.E., Wei, T., Airborne transmission of COVID-19: aerosol dispersion, lung deposition, and virus-receptor interactions. ACS Nano, 2020, 14, 16502.

Samieegohar, M., Sha, F., Clayborne, A.Z., Wei, T., ReaxFF MD simulations of peptide-grafted gold nanoparticles. Langmuir, 2019, 35, 5029.

Van Der Munnik, N.P., Sajib, M.S.J., Moss, M.A., Wei, T., Uline, M.J., Determining the potential of mean force for amyloid-β dimerization: combining self-consistent field theory with molecular dynamics simulation. Journal of Chemical Theory and Computation, 2018, 14, 2696.

Sajib, M.S.J., Samieegohar, M., Wei, T., Shing, K., Atomic-level simulation study of n-hexane pyrolysis on silicon carbide surfaces. Langmuir, 2017, 33,11102.

Zhang, T., Wei, T., Han, Y., Ma, H., Samieegohar, M., Chen, P.W., Lian, I., Lo, Y.H., Protein–ligand interaction detection with a novel method of transient induced molecular electronic spectroscopy (TIMES): experimental and theoretical studies. ACS Central Science, 2016, 2, 834.

Wei, T., Ma, H., Nakano, A.. Decaheme cytochrome MtrF adsorption and electron transfer on gold surface. Journal of Physical Chemistry Letters, 2016, 7, 929.

Wei, T., Zhang, L., Zhao, H., Ma, H., Sajib, M.S.J., Jiang, H., Murad, S., Aromatic polyamide reverse-osmosis membrane: an atomistic molecular dynamics simulation. J. Phys. Chem. B, 2016, 120, 10311.

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