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Yun Lyna Luo, PhD

Associate 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


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:

Developingand applying molecular dynamics based free energy calculations to study:

the reversible covalent binding process;

mechanical and chemical gating of mechanosensitive Piezo channels;

gating and molecular permeation of connexin hemichannels;

Developing a new computational method for calculating protein allosteric network;

Design highly selective cysteine protease calpain2 inhibitor for neuroprotection;

Design disease-specific BMP receptor serine/threonine kinase ALK2 inhibitors to treat Fibrodysplasia ossificans progressiva (FOP)

Research Grant

NIH R01 GM130834 (PI) 09/05/2019-05/31/2023

Title: Mechanism of mechanical and chemical gating in mechanosensitive Piezo1 channels

U.S. Deparment of Defense BA170606 (co-I) 07/01/2019-06/30/2023

Title: Optimization of a selective calpain-2 inhibitor for prolonged field care in traumatic brain injury

WesternU Intramural Research Grant (PI) 07/01/2018-07/01/2019

Title: Pharmacology and gating mechanism of Piezo channels

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) 01/01/2018-06/31/2021

Title: Computational Study of Small Molecule Recognition and Permeation

Pittsburgh Supercomputing Center Anton Allocation Award (PI) 12/07/2017-11/30/2020

Title: Chemical Activation of the Mechanosensitive Piezo1 Channel with Yoda1


Member of

Biophysical Society (BPS)

American Chemical Society (ACS)

American Association for the Advancement of Science (AAAS)

American Association of Colleges of Pharmacy (AACP)

Chinese American Faculty Association (CAFA) Southern California (President-elect 2020)

Grant Proposal Reviewer of

ACS Petroleum Research Fund

Centre Européen de Calcul Atomique et Moléculaire (CECAM) Workshop Proposals

AACP New Investigator Award Grants

Natural Sciences and Engineering Research Council (NSERC) of Canada Discovery Grants

Meeting Organizer of

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

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

Editor of

Journal of Computational Chemistry, "Membrane Protein Simulations and Free Energy Approaches" Special Issue 2020

Journal Reviewer of

Nature Communications, Science Advances, eLife; Journal of the American Chemical Society; Journal of Chemical Theory and Computation; Communication Biology; Biophysical Journal; Journal of Chemical Information and Modeling; The Journal of Physical Chemistry B.; The Journal of Chemical Physics, Journal of Computational Chemistry; PROTEINS: Structure, Function, and Bioinformatics; BBA – Biomembrane;, Scientific Reports; Current Opinion in Structural Biology; European Journal of Medicinal Chemistry; Bioorganic & Medicinal Chemistry Letters; ACS Omega; International Journal of Molecular Science;, Journal of Molecular Graphics and Modeling; PeerJ; Molecules; Computational Biology and Chemistry; PLOS One; Frontiers Oncology, PeerJ; Molecules; Computational Biology and Chemistry; Journal of Biomolecular Structure & Dynamics


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


Work from WesternU (since 2015, corresponding author *)


1. Jiang, W., Del Rosario, J.S., Botello-Smith, W., Zhao, S., Lin, Y., Zhang, Han., Lacroix, J.*, Rohacs, T.*, Luo, Y.*, Crowding-induced opening of the mechanosensitive Piezo1 channel in silico. Commun. Biol. 4, 84 (2021). https://doi.org/10.1038/s42003-020-01600-1

2. Jiang, W., Lin, Y., Botello-Smith, W., Contreras, J.*, Harris, A.*, Maragliano, L.*, Luo, Y.*, Free energy and kinetics of cAMP permeation through connexin26 hemichannel with and without voltage, bioRxiv2021.01.18.427208

3. Sterling, J.*, Jiang, W., Botello-Smith, W., Luo, Y.*, Ion pairing and dielectric decrement in glycosaminoglycan brushes.J. Phys. Chem. B.2021,https://doi.org/10.1021/acs.jpcb.0c11571

4. Botello-Smiht, W., Luo, Y., Concepts, practices, and interactive tutorial for allosteric network analysis of molecular dynamics simulations. In I. Schmidt-Krey and J. C. Gumbart, editors, Structure and Function of Membrane Proteins. Springer. In press.

5. Luo, Y., Lacroix, J., methods & challenges to study mechanosensitive ion channels. In L. Zhou, editor, Ion channels in biophysics and physiology. Springer. In press.


6. Botello-Smith, W, Luo, Y.*, Investigating protein-protein allosteric network using current-flow scheme, J. Comput. Chem, 2020, 41, 552-560

7. Im, W., Banavali, N., Luo, Y., Celebrating benoit Roux’s 60th birthday: quantifying biology at the membrane. J. Comput. Chem, 2020, https://doi.org/10.1002/jcc.26140 (Editorial)

8. Gaete PS, Lillo MA, López W, Liu Y, Jiang W, Luo Y, Harris AL, Contreras JE., A novel voltage-clamp/dye uptake assay reveals saturable transport of molecules through CALHM1 and connexin channels, J Gen Physiol. 2020 Nov 2;152(11):e202012607.

9. Anderson, S., Tabassum, A., Yeon, J., Sharma, G., Santos, P., Soong, T., Thu, Y., Nies, I., Kurita, T., Chandler, A., Alsamarah, A., Kanassatega, R., Luo, Y.*, Botello-Smith, W.*, Andresen, B.*, In silico prediction of ARB resistance: A first step in creating personalized ARB therapy. PLOS Comput. Biol., https://doi.org/10.1371/journal.pcbi.1007719

10. Xie, C.; Jiang, W.; Lacroix, J.J.;Luo, Y.*; Hao, J*. Insight into Molecular Mechanism for Activin A-Induced Bone Morphogenetic Protein Signaling.Int. J. Mol. Sci.2020,21, 6498.

11. Sun J, Liu Y, Zhu G, Cato C, Hao X, Qian L, Lin W, Adhikari R,Luo Y, Baudry M, Bi X., PKA and Ube3a regulate SK2 channel trafficking to promote synaptic plasticity in hippocampus: Implications for Angelman Syndrome,Sci. Rep.2020, 10, 9824.


12. Botello-Smith W, Zhang H, Ozkan AD, Jiang W, Pham CN, Lacroix J*and Luo Y*, A molecular Mechanism for the Chemical Activation of the Mechanosensitive Piezo1 Channel, Nat. Commun., DOI: 10.1038/s41467-019-12501-1.

13. Zhu Y, He X, Lin YC, Dong H, Zhang L, Chen X, Wang Z, Shen Y, Li M, Wang H, Sun J, Nguyen LX, Zhang H, Jiang W, Yang Y, Chen J, Müschen M, Chen CW, Konopleva MY, Sun W, Jin J, Carlesso N, Marcucci G, Luo Y, Li L., Targeting PRMT1-mediated FLT3 methylation disrupts maintenance of MLL-rearranged acute lymphoblastic leukemia, Blood, DOI: 10.1182/blood.2019002457.

14. Botello-Smith, W., Luo, Y.*, Robust determination of protein allosteric signaling pathways, J. Chem. Theory Comput., 2019, 15, 2116-2126.

15. Capuccino, J., Chatterjee, P., Garcia, I., Botello-Smith, W., Zhang, H., Harris, A., Luo, Y.*, Contreras, J.*, The connexin26 human mutation N14K disrupts cytosolic intersubunit interactions and promotes channel opening, J. Gen. Physiol., 2019, 151, 382-341.

16. Zhang, H., Jiang, W., Chatterjee P., Luo, Y.*, Ranking reversible covalent drugs: from free energy perturbation to fragment docking, J. Chem. Inf. Model, 2019, 59, 2093-2102.

17. He X, Zhu Y, Lin YC, Li M, Du J, Dong H, Sun J, Zhu L, Wang H, Ding Z, Zhang L, Zhang L, Zhao D, Wang Z, Wu H, Zhang H, Jiang W, Xu Y, Jin J, Shen Y, Perry J, Zhao X, Zhang B, Liu S, Xue SL, Shen B, Chen CW, Chen J, Khaled S, Kuo YH, Marcucci G, Luo Y, Li L., PRMT1-mediated FLT3 arginine methylation promotes maintenance of FLT3-ITD+ acute myeloid leukemia, Blood, 2019, 134, 548-560.


18. Lacroix, J., Botello-Smith, W., Luo, Y., Probing the gating mechanism of the mechanosensitive channel Piezo1 with the small molecule Yoda1, Nat. Commun., 2018, 9, 2029.

19. Q. Fei, D. Kent, W. Botello-Smith, F. Nur, S. Nur, A. Alsamarah, P. Chatterjee, M. Lambros, Y. Luo*, Molecular mechanism of resveratrol’s lipid membrane protection, Sci. Rep., 2018, 8, 1587.

20. Abrams CK, Peinado A, Mahmoud R, Bocarsly M, Zhang H, Chang P, Botello-Smith WM, Freidin MM, Luo Y., Alterations at Arg76 of human connexin 46, a residue associated with cataract formation, cause loss of gap junction formation but preserve hemichannel function. Am. J. Physiol. Cell Physiol.2018, 315, 623-635.

21. Chatterjee, P., Yadav, M., Chauhan, N., Huang, Y., Luo, Y., Cancer cell metabolism featuring Nrf2. Curr. Drug Discov. Technol. 2018, doi: 10.2174/1570163815666180911092443.

22. M. Liu, K. Huang, L. Qian, P. Chatterjee, S. Zhang, R. Li, S. Zhou, Z. Wang, Y. Luo, Y. Huang, 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.


23. 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, 17945-17952.

24. 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, 13, e1005711, https://doi.org/10.1371/journal.pcbi.1005711.


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

26. 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, E7986-E7995.

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


28. A. Alsamarah, AE, LaCuran, P. Oelschlaeger, J. Hao, Y. Luo*, Uncovering molecular bases underlying bone morphogenetic protein receptor inhibitor selectivity. PLOS ONE, 2015, 10, e0132221.

29. 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 Rep., 2015, 12, 359-360.

30. Y. Luo*,J. Lacroix, S. Prabhu. Antibody-Drug Conjugates: The 21st Century Magic Bullets for Cancer, Section V Case Studies, Chapter 12: Ado-Trastuzumab Emtansine, Springer, 2015.


31. M. Baudry, Y. Luo, N. Peet, Calpain-2 selective inhibitors, Full Patent Application; No. PCT/US2015/06015.

Work Before WesternU

32. 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. Commun., 2014, 185 (3), 908-916.

33. 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.

34. 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.

35. 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.

36. 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.

37. 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.

38. 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.

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

40. 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

41. 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

42. 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.J. Mol. Model, 2008, 14, 901-910.

43. 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. J. Mol. Struct.: THEOCHEM, 2007, 821, 22-29.

44. 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.

45. 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.

46. 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.

47. 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.

48. 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.

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

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