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Yun (Lyna) Luo, PhD

Assistant Professor of Pharmaceutical Sciences (Tenure Track)

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


Lectures at Western University of Health Sciences     08/2013 – Present

·   Molecular Simulation and Drug Design, 3 Credit Hours

·   Pharmacological Basis of Therapeutics I-IV (Medicinal Chemistry topics), 48 Lecture hours/year

·   Advanced Pharmaceutical Sciences II (Drug Metabolism, Acid-base Chemistry, Drug Design topics), 12 Lecture hours/year

·   Graduate Seminar, 2 Credit Hours, Facilitator

·   Interprofessional Practice & Education, Facilitator

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 developing and applying molecular dynamics simulations and free energy calculations to study reversible covalent binding process, gating and permeation mechanism of connexin hemichannels and mechanosensitive Piezo channels, design highly selective cysteine protease calpain2 inhibitor for neuroprotection, and design disease-specific BMP receptor serine/threonine kinase ALK2 inhibitors to treat Fibrodysplasia ossificans progressiva (FOP) . 

Research Grant

NIH R21   NS090397-01A1 (PI)                                                                                                   07/01/2015-06/30/2018          

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


NSF XSEDE research allocation MCB160119 (PI)                                                                    01/01/2018-12/31/2018

Title: Computational Study of Small Molecule Recognition and Permeation


Pittsburgh Supercomputing Center Anton Allocation Award (PI)                                         12/07/2017-11/30/2018

Title: Chemical Activation of the Mechanosensitive Piezo1 Channel with Yoda1


CAFA Faculty development grant award (PI)                                                                            03/01/2015-02/20/2016         

Title: Rational Design of ALK2 Inhibitors


U.S. Department of Energy Director's Discretionary Award (PI)                                             04/30/2014-10/30/2014

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

Board member of Chinese American Faculty Association Southern California


Organizer of

             “Beyond Kd’s: New Computational Methods to Address Challenges in Drug Discovery”, CECAM Workshop, Lausanne, Switzerland, June 6-9, 2017

             "Membrane Protein Simulations and Free Energy Approaches”, ACS, Boston, August 19-23, 2018

Reviewer of

              AACP New Investigator Award Grant Proposals, Journal of the American Chemical Society, The Journal of Physical Chemistry B, Journal of Chemical Theory and Computation, Journal of Chemical Information and Modeling, ACS Omega, PROTEINS: Structure, Function, and Bioinformatics, BBA – Biomembranes, Scientific Reports, European Journal of Medicinal Chemistry, Journal of Computational Chemistry, Bioorganic & Medicinal Chemistry Letters, International Journal of Molecular Sciences, Journal of Molecular Graphics and Modeling, PeerJ, Molecules


College Reward and Recognition Committee (chair)

University Awards Committee

College Curriculum Committee

College Student Performance Committee

College Faculty Secretary

College Peer Evaluation Committee

Master of Science in Pharmaceutical Sciences (MSPS) Admission Committee

MSPS Graduate Program Committee

MSPS Self-Study Committee


1.     Lacroix, J., Botello-Smith, W., Luo, Y., Probing the gating mechanism of the mechanosensitive channel Piezo1 with the small molecule Yoda1, Nature Communications, 2018, 9, 2029, https://rdcu.be/OZnR.

2.     Fei, Q., Kent, D., Botello-Smith, W. M., Nur, F., Nur, S., Alsamarah, A., Chatterjee, P., Lambros, M., Luo, Y*. Molecular Mechanism of Resveratrol's Lipid Membrane Protection. Sci. Rep. 2018, 8, 1587, doi:10.1038/s41598-017-18943-1.

3.     Liu, M. M., Huang, K. M., Qian, L., Chatterjee, P., Zhang, S., Li, R., Zhou, S., Wang, Z., Luo, Y.,  Huang, Y. Effects of bioactive constituents in the Traditional Chinese Medicinal formula Si–Wu–Tang on Nrf2 signaling and neoplastic cellular transformation. Phytomedicine, 2018,40, 1-9.

4.     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, 139, 49, 17945-17952.

5.     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 Comput. Biol.,2017,  https://doi.org/10.1371/journal.pcbi.1005711

6.     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.

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

8.     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.

9.     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.

10.  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.

11.  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.

12.  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.

13.  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.

14.  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.

15.  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.

16.  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.

17.  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.

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

19.  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

20.  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

21.  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.

22.  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.

23.  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.

24.  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.

25.  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.

26.  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.

27.  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.

28.  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.

29.  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.

30.  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.