Chun Wu

  • 5506 Citations
  • 29 h-Index

Research output per year

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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 (

Education/Academic qualification

Doctor of Philosophy, doctorate, University of Delaware

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Research Output

  • 5506 Citations
  • 29 h-Index
  • 62 Article
  • 1 Comment/debate
  • 1 Review article

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 journalArticle

  • 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 journalArticle

  • 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 journalArticle

  • 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 journalArticle

    Open Access