Research Output 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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Network
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Research Output
Analysis of vismodegib resistance in D473G and W535L mutants of SMO receptor and design of novel drug derivatives using molecular dynamics simulations
Liao, S., Floyd, C., Verratti, N., Leung, L. & Wu, C., Mar 1 2020, In : Life Sciences. 244, 117302.Research output: Contribution to journal › Article
Binding Interactions of Ergotamine and Dihydroergotamine to 5-Hydroxytryptamine Receptor 1B (5-HT1b) Using Molecular Dynamics Simulations and Dynamic Network Analysis
Sullivan, H. J., Tursi, A., Moore, K., Campbell, A., Floyd, C. & Wu, C., Mar 23 2020, In : Journal of chemical information and modeling. 60, 3, p. 1749-1765 17 p.Research output: Contribution to journal › Article
Binding of agonist WAY-267,464 and antagonist WAY-methylated to oxytocin receptor probed by all-atom molecular dynamics simulations
Uba, A. I., Radicella, C., Readmond, C., Scorese, N., Liao, S., Liu, H. & Wu, C., Jul 1 2020, In : Life Sciences. 252, 117643.Research output: Contribution to journal › Article
Three-Dimensional Structure of RNA Monomeric G-Quadruplex Containing ALS and FTD Related G4C2 Repeat and Its Binding with TMPyP4 Probed by Homology Modeling based on Experimental Constraints and Molecular Dynamics Simulations
Mulholland, K., Sullivan, H. J., Garner, J., Cai, J., Chen, B. & Wu, C., Jan 2 2020, In : ACS chemical neuroscience. 11, 1, p. 57-75 19 p.Research output: Contribution to journal › Article
To Probe Full and Partial Activation of Human Peroxisome Proliferator-Activated Receptors by Pan-Agonist Chiglitazar Using Molecular Dynamics Simulations
Sullivan, H. J., Wang, X., Nogle, S., Liao, S. & Wu, C., Jan 1 2020, In : PPAR Research. 2020, 5314187.Research output: Contribution to journal › Article
Open Access