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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Collaborations and top research areas from the last five years
Projects
- 1 Finished
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Computational analysis of drug resistance of taxanes bound to human β-tubulin mutant (D26E)
Uba, A. I., Bui-Linh, C., Thornton, J. M., Olivieri, M. & Wu, C., Sep 2023, In: Journal of Molecular Graphics and Modelling. 123, 108503.Research output: Contribution to journal › Article › peer-review
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Computational insights into the binding of pimodivir to the mutated PB2 subunit of the influenza A virus
Arba, M., Ningsih, A. S., Bande, L. O. S., Wahyudi, S. T., Bui-Linh, C., Wu, C. & Karton, A., 2023, In: Molecular Simulation. 49, 10, p. 1031-1043 13 p.Research output: Contribution to journal › Article › peer-review
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Inhibition Mechanism of Anti-TB Drug SQ109: Allosteric Inhibition of TMM Translocation of Mycobacterium Tuberculosis MmpL3 Transporter
Carbone, J., Paradis, N. J., Bennet, L., Alesiani, M. C., Hausman, K. R. & Wu, C., Aug 28 2023, In: Journal of chemical information and modeling. 63, 16, p. 5356-5374 19 p.Research output: Contribution to journal › Article › peer-review
Open Access -
L-shaped distribution of the relative substitution rate (c/μ) observed for SARS-COV-2's genome, inconsistent with the selectionist theory, the neutral theory and the nearly neutral theory but a near-neutral balanced selection theory: Implication on “neutralist-selectionist” debate
Wu, C., Paradis, N. J., Lakernick, P. M. & Hryb, M., Feb 2023, In: Computers in Biology and Medicine. 153, 106522.Research output: Contribution to journal › Article › peer-review
Open Access -
Phenolic compounds as potential adenosine deaminase inhibitors: molecular docking and dynamics simulation coupled with MM-GBSA calculations
Uba, A. I., Paradis, N. J., Wu, C. & Zengin, G., 2023, (Accepted/In press) In: Amino Acids.Research output: Contribution to journal › Article › peer-review
1 Scopus citations