Chun Wu

  • 5044 Citations
  • 27 h-Index
If you made any changes in Pure, your changes will be visible here soon.

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

Fingerprint Dive into the research topics where Chun Wu is active. These topic labels come from the works of this person. Together they form a unique fingerprint.

Molecular dynamics Chemical Compounds
Molecular Dynamics Simulation Medicine & Life Sciences
Amyloid Medicine & Life Sciences
Peptides Engineering & Materials Science
Computer simulation Chemical Compounds
Islet Amyloid Polypeptide Medicine & Life Sciences
Atoms Chemical Compounds
Proteins Engineering & Materials Science

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Research Output 2000 2019

  • 5044 Citations
  • 27 h-Index
  • 56 Article
  • 1 Comment/debate
  • 1 Review article

3D-QSAR, molecular docking, and dynamics simulation of quinazoline-phosphoramidate mustard conjugates as EGFR inhibitor

Ruslin, R., Amelia, R., Yamin, Y., Megantara, S., Wu, C. & Arba, M., Jan 1 2019, In : Journal of Applied Pharmaceutical Science. 9, 1, p. 89-97 9 p.

Research output: Contribution to journalArticle

Open Access
Molecular Docking Simulation
Mustard Plant
Quantitative Structure-Activity Relationship
Molecular Dynamics Simulation
1 Citation (Scopus)

Binding of BRACO19 to a telomeric G-quadruplex DNA probed by all-atom molecular dynamics simulations with explicit solvent

Machireddy, B., Sullivan, H. J. & Wu, C., Jan 1 2019, In : Molecules. 24, 6, 1010.

Research output: Contribution to journalArticle

Open Access
Molecular Dynamics Simulation
Molecular dynamics
deoxyribonucleic acid

Molecular dynamics simulation of biased agonists at the dopamine D2 receptor suggests the mechanism of receptor functional selectivity

Montgomery, D., Campbell, A., Sullivan, H. J. & Wu, C., Aug 13 2019, In : Journal of Biomolecular Structure and Dynamics. 37, 12, p. 3206-3225 20 p.

Research output: Contribution to journalArticle

Dopamine D2 Receptors
Molecular Dynamics Simulation
GTP-Binding Proteins

Strictinin, a novel ROR1-inhibitor, represses triple negative breast cancer survival and migration via modulation of PI3K/AKT/GSK3ß activity

Fultang, N., Illendula, A., Chen, B., Wu, C., Jonnalagadda, S., Baird, N., Klase, Z. & Peethambaran, B., May 2019, In : PloS one. 14, 5, e0217789.

Research output: Contribution to journalArticle

Open Access
Triple Negative Breast Neoplasms
phosphatidylinositol 3-kinase
Phosphatidylinositol 3-Kinases
breast neoplasms
1 Citation (Scopus)

Binding of Telomestatin, TMPyP4, BSU6037, and BRACO19 to a Telomeric G-Quadruplex-Duplex Hybrid Probed by All-Atom Molecular Dynamics Simulations with Explicit Solvent

Sullivan, H. J., Readmond, C., Radicella, C., Persad, V., Fasano, T. J. & Wu, C., Nov 5 2018, In : ACS Omega. 3, 11, p. 14788-14806 19 p.

Research output: Contribution to journalArticle

Molecular dynamics
Computer simulation