Faculty & Staff bios

Yun (Lyna) Luo, PhD

Assistant Professor of Pharmaceutical Sciences

College of Pharmacy

E-Mail: luoy@westernu.edu

Phone: (909) 469-8377 | Fax: (909) 469-5600

Website: https://sites.google.com/site/lynayunluo/

Join year: 2013 Aug


  • Postdoctoral Appointee, Argonne National Laboratory, US 2011-2013
  • Postdoctoral Scholar, University of Chicago, US 2008-2011
  • Ph.D. University of Paris VI, France 2004-2007
  • MS Zhejiang University, China 2001-2004
  • BS Pharm Sci, Zhejiang University, China 1997-2001

Research Interest

My research investigates the structural dynamics of complex biomolecules and how they are linked to physiological functions and diseases. The ongoing projects are using computer simulations to study cysteine protease calpain, BMP receptor serine/threonine kinase ALKs, connexin hemichannels, and G protein-coupled receptors. The goal is to provide new perspectives in modern drug design and new therapeutics development using the combination of theory, experiment and simulation techniques.

Research Grant

NIH R21   NS090397-01A1                                                            07/2015-06/2018       

Title: Development of a selective calpain-2 inhibitor for treating learning impairment in AS

NSF XSEDE research allocation MCB160119                              10/2016-09/2017

Title: Dynamics-FuncPons of Bone MorphogenePc Protein (BMP) Receptors and Design of Highly Selective Inhibitors

CAFA Faculty development grant award                                        03/2015-02/2016       

Title: Rational Design of ALK2 Inhibitors

U.S. Department of Energy Director's Discretionary Award           04/2014-10/2014

Title: Computational study of the selectivity of activin-like kinase-2 inhibitors


Member of American Association of Colleges of Pharmacy

Member of American Chemical Society

Member of Biophysical Society

Member of Chinese-American faculty association


1. P. Chatterjee, W. Botello-Smith, H. Zhang, L Qian, A. Alsamarah, D. Kent, J. Lacroix, M. Baudry, Y. Luo*, Can Relative Binding Free Energy Predict Selectivity of Reversible Covalent Inhibitors? J Am Chem Soc. 2017 Nov 10. doi: 10.1021/jacs.7b08938.

2. W. Botello-Smith, A. Alsamarah, P. Chatterjee, C. Xie, J.J. Lacroix, J.Hao*, Y. Luo*, Polymodal allosteric regulation of type 1 serine/threonine kinase receptors via a conserved electrostatic lock, PLOS Computational Biology, https://doi.org/10.1371/journal.pcbi.1005711

3. W. Lopez, J. Ramachandran, A. Alsamarah, Y. Luo, A. L. Harris, and J. E. Contreras, Mechanism of gating by calcium in connexin hemichannels, Proc. Natl. Acad. Sci. U S A, 2016, 113(49):E7986-E7995.

4. Y. Luo*, A. R. Rossi, A. L. Harris, Computational Studies of Molecular Permeation through Connexin26 Channels, Biophysical Journal, 2016, 110(3):584-599.

5. Y. Luo*, A. Alsamarah, K. Zhang, J. Hao*. Development of New Therapeutic Agents for Fibrodysplasia Ossificans Progressiva. Curr Mol Med., 2016, 16(1):4-11.

6. A. Alsamarah, AE, LaCuran, P. Oelschlaeger, J. Hao, Y. Luo*, Uncovering molecular bases underlying bone morphogenetic protein receptor inhibitor selectivity. PLoS ONE, 2015, 10(7): e0132221.

7. J. Sun, G. Zhu, Y. Liu, S. Standley, A. Ji, R. Tunuguntla, Y. Wang, C. Claus, Y. Luo, M. Baudry, X. Bi, UBE3A regulates synaptic plasticity and learning and memory by controlling SK2 channel endocytosis. Cell Reports, 2015, 12 (3), 359-360.

8. W. Jiang, J. C. Phillips, L. Huang, M. Fajer, Y. Meng, J. C. Gumbart, Y. Luo, K. Schulten, B. Roux, Generalized scalable multiple copy algorithms for molecular dynamics simulations in NAMD. Comput. Phys. Communications, 2014, 185 (3), 908-916.

9. R. M. Venable, Y. Luo, K. Gawrisch, B. Roux, R. W. Pastor, Simulations of Anionic Lipid Membranes: Development of Interaction-Specific Ion Parameters and Validation Using NMR Data. J. Phys. Chem. B. 2013 117 (35), 10183-10192.

10. P. E. M. Lopes, J. Huang, J. Shim, Y. Luo, H. Li, B. Roux and A. D. MacKerell, Jr., Polarizable Force field for peptides and protein based the Classical Drude Oscillator. J. Chem. Theory Comput., 2013 9 (12), 5430-5449.

11. Y. Luo, W. Jiang, H. Yu, A. D. MacKerell, Jr., and B. Roux, Calibrating the potential function for accurate ion pairing in molecular dynamics simulations of concentration electrolytes solutions. Faraday Discussions, 2013, 160, 135-149.

12. W. Jiang, Y. Luo (co-1st author), L. Maragliano, B. Roux, Calculation of Free Energy Landscape in Multi-Dimensions with Hamiltonian-Exchange Umbrella Sampling on Petascale Supercomputer. J. Chem. Theory Comput., 2012, 8 (11), 4672-4680.

13. Y. Luo, E. Harder, R. S. Faibish and B. Roux, Computer simulations of water flux and salt permeability of the reverse osmosis FT-30 aromatic polyamide membrane. J. Mem. Sci. 2011, 384 (1-2), 1-9.

14. J. Herrou, G. Rotskoff, Y. Luo, B. Roux and S. Crosson, The structural basis of a protein partner switch that regulates stress-dependent transcription. Proc. Natl. Acad. Sci. U S A, 2012, 109 (21): E1415-23.

15. Y. Luo and B. Roux, Simulation of osmotic pressure in concentrated aqueous salt solutions. J. Phys. Chem. Lett. 2010, 1 (1), 183–189.

16. Y. Luo, B. Egwolf, D. E. Walters, and B. Roux, Ion selectivity of alpha-hemolysin with beta-cyclodextrin adapter: I. Single ion potential of mean force calculations and diffusion coefficient. J. Phys. Chem. B, 2010, 114 (2), 952–958

17. B. Egwolf, Y. Luo, D. E. Walters, and B, Roux, Ion selectivity of alpha-hemolysin with beta-cyclodextrin adapter:II. Multi ion effects studies with grand canonical monte carlo/brownian dynamics simulations. J. Phys. Chem. B, 2010, 114 (8), 2901–2909

18. Y. Luo, F. Barbault, C. Gourmala, Y. M. Zhang, F. Maurel, Y. Z. Hu and B. T. Fan, Cellular interaction through LewisX cluster: theoretical studies. Journal of Molecular Modeling, 2008, 14, 901-910.

19. C. Gourmala, Y. Luo, F. Barbault, Y. M. Zhang, S. Ghalem, F. Maurel and B. T. Fan, Elucidation of the LewisX-LewisX carbohydrate interaction with molecular dynamics simulations. Journal of Molecular Structure: THEOCHEM, 2007, 821, 22-29.

20. F. Barbault, J. Rebehmed, C. Teixeira, Y. Luo, O. Smila-Castro, F. Maurel, B. T. Fan, Flexible computational docking studies of new aminoglycosides targeting RNA 16S bacterial ribosome site. Eur. J. Med. Chem. 2008, 43, 1648-56.

21. Y. Luo, C. Gourmala, D. Dong, F. Barbault, B. T. Fan, Y. Z. Hu, Y. M. Zhang*, First synthesis of two deoxy Lewisx pentaosyl glycosphingolipids. Glycoconjugate J., 2008, 25, 335-344.

22. Y. Luo, D. X. Dong, F. Barbault, B. T. Fan, Y. Z. Hu, Y. M. Zhang, Total synthesis of 4d-deoxy Lewisx pentasaccharide. Comptes Rendus Chimie, 2008, 11, 29-37.

23. Y. Luo, Y. Z. Hu, Synthesis and Antifungal Activity of 2-Aryl-1,2,4-triazolo[1,5-a]pyridine Derivatives. Archiv der Pharmazie, 2006, 339, 262-266.

24. Gourmala C.; Zhu Z. Y.; Luo Y.; Fan B. T.; Ghalem S.; Hu Y. Z.; Zhang Y. M. First synthesis of 3’-deoxy Lewisx pentasaccharide. Tetrahedron: Asymmetry 2005, 16, 3024-3029.

25. Y. Luo, Y. Z. Hu, Synthesis of 1- (2′-bromo-2′-deoxy-3′,5′-di-O-propionyl-β-D-ribosyl) thymidine. Chinese Journal of Modern Applied Pharmacy 2004, 21,197-198.

26. Y. Luo, Y. Z. Hu, A Novel and Efficient Strategy for the Preparation of 2,4-disubstituted -1,2,3-triazoles. Synthetic Communications 2003,33, 3513-3517.

27. Y. Luo, Y. Z..Hu, Cyclin-dependent kinase inhibitor: Novel approaches for cancer therapy. Chinese Journal of Modern Applied Pharmacy 2003, 20, 360-363.

Chapters in Books
• Yun Luo*, Jérôme J. Lacroix and Sunil Prabhu. Antibody-Drug Conjugates: The 21st Century Magic Bullets for Cancer, Section V Case Studies, Chapter 12: Ado- Trastuzumab Emtansine, Springer, 2015.