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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


Ph.D. University of Paris VI, France 2007
MS Zhejiang University, China 2004
BS Pharm Sci, Zhejiang University, China 2001

Professional Experience

Research Scholar 2008-2011 University of Chicago, Chicago, IL
Postdoctoral Appointee 2011-2013 Argonne National Laboratory, Argonne, IL

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 calcium binding proteins, membrane channels, G protein-coupled receptors. The goal is to provide new prospective in modern drug design and new therapeutics development using combination of theory, experiment and simulation techniques.


  • Pedro E. M. Lopes , Jing Huang , Jihyun Shim , Yun Luo , Hui Li , Benoit Roux , and Alexander D. MacKerell, Polarizable Force Field for Peptides and Proteins based on the Classical Drude Oscillator. J. Chem. Theory Comput., Oct. 2013
  • 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.
  • 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.
  • 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.
  • 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.
  • 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.
  • Y. Luo and B. Roux, Simulation of osmotic pressure in concentrated aqueous salt solutions. J. Phys. Chem. Lett. 2010, 1 (1), 183–189
  • 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
  • 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
  • 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.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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