Projects per year
Personal profile
Research interests
Research Expertise:
Computer-aided Drug Design | Molecular Dynamics Simulation | Molecular Modeling
The long-term goal of my research program is to gain mechanic insights into the structure, dynamics and function of pharmacologically important biomolecules. The insights enable rational drug design using a hierarchical virtual screening protocol including docking, molecular dynamics simulation, and free energy perturbation methods. My current research aims to: 1) develop novel cancer drugs that target DNA/RNA-quadruples, transporter (ABCB1) and kinase (MLK); 2) develop novel analgesic and anti-drug-addiction agents that target G-protein coupled receptors (GPCR) (Dopamine, TAAR1, Opioid) membrane receptors; 3) develop novel anti-virus drugs against herpes virus entry (gD); 4) develop diabetes drug that simultaneously targets inflammation (PPAR).
Honors and Awards:
2010, Travel Award, the IBBI (Isolated Biomolecules and Biomolecular Interactions) conference, Berlin, Germany
2004, Named to the Dean’s list in recognition of Scholastic Excellence, University of Delaware
1999, Excellent Thesis, Xiamen University
Member of:
American Chemical Society (www.acs.org)
Education/Academic qualification
Doctor of Philosophy, doctorate, University of Delaware
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Projects
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Activation Mechanism of Corticotrophin Releasing Factor Receptor Type 1 Elucidated Using Molecular Dynamics Simulations
Uba, A. I., Scorese, N., Dean, E., Liu, H. & Wu, C., May 5 2021, In: ACS chemical neuroscience. 12, 9, p. 1674-1687 14 p.Research output: Contribution to journal › Article › peer-review
3 Scopus citations -
Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulations
Kumar, V., Liu, H. & Wu, C., Aug 2021, In: Computers in Biology and Medicine. 135, 104634.Research output: Contribution to journal › Article › peer-review
Open Access5 Scopus citations -
Effects of ionic liquids on metalloproteins
Patel, A. Y., Jonnalagadda, K. S., Paradis, N., Vaden, T., Wu, C. & Caputo, G. A., Jan 1 2021, In: Molecules. 26, 2, 514.Research output: Contribution to journal › Article › peer-review
Open Access9 Scopus citations -
Mechanistic insight on the remdesivir binding to RNA-Dependent RNA polymerase (RdRp) of SARS-cov-2
Arba, M., Wahyudi, S. T., Brunt, D. J., Paradis, N. & Wu, C., Feb 2021, In: Computers in Biology and Medicine. 129, 104156.Research output: Contribution to journal › Article › peer-review
14 Scopus citations -
Probing biased activation of mu-opioid receptor by the biased agonist PZM21 using all atom molecular dynamics simulation
Liao, S., Tan, K., Floyd, C., Bong, D., Pino, M. J. & Wu, C., Mar 15 2021, In: Life Sciences. 269, 119026.Research output: Contribution to journal › Article › peer-review
Open Access3 Scopus citations