Lishan Yao Prof. Qingdao Institute of Bioenergy and Bioprocess Technology
Telephone: 0532-80662792
Address: 189 Songling Road, Qingdao
Postcode:  266101

Research Areas


Protein structure and function

Enzyme catalysis


1996-2001 University of Science and Technology in China, BS in Chemistry

2001-2006 Michigan State University, Ph.D in Physical Chemistry


2006-2010 Postdoc in National Institutes of Health

Work Experience
2010-present Professor in Qingdao Institute of Bioenergy and Bioprocess Technology


  1. Stepan Sklenak, Lishan Yao, Robert I. Cukier and Honggao Yan, Catalytic Mechanism of Yeast Cytosine Deaminase: An ONIOM Computational Study. J. Am. Chem. Soc. 126, 14879-14889, 2004
  2. Lishan Yao, Stepan Sklenak, Honggao Yan, and Robert I. Cukier, A Molecular Dynamics Exploration of Catalytic Mechanism of Yeast Cytosine Deaminase. J. Phys. Chem. B 109, 7500-7510, 2005
  3. Lishan Yao, Yue Li, Yan Wu, Aizhuo Liu and Honggao Yan, Product Release Is Rate-Limiting in the Activation of the Prodrug 5-Fluorocytosine by Yeast Cytosine Deaminase. Biochemistry 44, 5940-5947, 2005
  4. Lishan Yao, Honggao Yan, and Robert I. Cukier, Mechanism of Dihydroneopterin Aldolase: A Molecular Dynamics      Study of Apo Enzyme and Its Product Complex. J. Phys. Chem. B 110, 1443-1456, 2006
  5. Lishan Yao, Honggao Yan, and Robert I. Cukier, A Combined ONIOM Quantum Chemical-Molecular Dynamics Study of Zinc-Uracil      Bond Breaking in Yeast Cytosine Deaminase. J. Phys. Chem. B. 110, 26320-26326,      2006
  6. Aizhuo Liu, Yue Li, Lishan Yao and Honggao Yan, Simultaneous NMR assignment of backbone and side chain amides in large proteins with IS-TROSY. J. Biomolecular NMR. 36, 205-214, 2006
  7. Lishan Yao, Honggao Yan, and Robert I. Cukier, A Product Release Path of Yeast Cytosine Deaminase. Biophys. J. 92, 2301-2310, 2007
  8. Lishan Yao, Honggao Yan, and Robert I. Cukier, Catalytic Mechanism of Guanine Deaminase. J. Phys. Chem. B. 111, 4200-4210, 2007
  9. Aizhuo Liu, Lishan Yao, Yue Li and Honggao Yan, Trosy of side-chain amides of large proteins. J. Magn. Reson. 186 319-326, 2007
  10. Lishan Yao and Ad Bax, Modulating Protein Alignment in a Liquid-Crystalline Medium through Conservative Mutagenesis J. Am. Chem.Soc. 129, 11326-11327, 2007
  11. Lishan Yao, Beat Voegeli, Dennis A. Torchia, and Ad Bax, Simultaneous NMR Study of Protein Structure and Dynamics Using Conservative Mutagenesis J. Phys. Chem. B. 112, 6045–6056, 2008
  12. Aizhuo Liu, Zhenwei Lu, Jifeng Wang, Lishan Yao, Yue Li, and Honggao Yan, NMR Detection of Bifurcated Hydrogen Bonds in Large Proteins J. Am. Chem. Soc. 130, 2428-2429, 2008
  13. Aizhuo Liu, Jifeng Wang, Zhenwei Lu, Lishan Yao, Yue Li, and Honggao Yan, Hydrogen-Bond Detection, Configuration Assignment and Rotamer Correction of Side-Chain Amides in Large Proteins by NMR Spectroscopy through Protium/Deuterium Isotope Effects CHEMBIOCHEM. 9, 17 2860-2871, 2008
  14. Beat Vogeli, Lishan Yao, and Ad Bax, Protein Backbone Motions Viewed by Intraresidue and Sequential HN-Ha Residue Dipolar Couplings J. Biomolecular NMR, 41, 17-28, 2008.
  15. Justin Lorieau, Lishan Yao and Ad Bax, Liquid Crystalline Phase of G-tetrad DNA for NMR Study of Detergent-Solubilized Proteins J. Am. Chem. Soc., 130, 7536-7537 2008.
  16. Lishan Yao, Jinfa Ying, Beat Vogeli and Ad Bax, NMR Determination of Amide N−H Equilibrium Bond Length from Concerted Dipolar Coupling Measurements J. Am. Chem. Soc., 130, 16518–16520 2008.
  17. Beat Vogeli and Lishan Yao, Correlated Dynamics between Protein HN and HC Bonds Observed by NMR Cross Relaxation J. Am. Chem. Soc., 131, 3668-3678 2009.
  18. Lishan Yao, Jinfa Ying and Ad Bax, Improved accuracy of 15N-1H scalar and residual dipolar couplings from gradient-enhanced IPAP-HSQC experiments on protonated proteins J. Biomolecular NMR, 43, 161-170, 2009
  19. Alexander Grishaev, Lishan Yao, Jinfa Ying, Arthur Pardi and Ad Bax, Chemical shift anisotropy of imino 15N nuclei in Watson-Crick base pairs from magic angle spinning liquid crystal NMR and nuclear spin relaxation J. Am. Chem. Soc. 131, 9490-9491 2009
  20. Lishan Yao, Alexander Grishaev, Gabriel Cornilescu, and Ad Bax, Site-specific backbone amide 15N chemical shift      anisotropy tensors from liquid crystal and cross-correlated relaxation measurements J. Am. Chem. Soc. 132,      4295-4309 (2010).
  21. Lishan Yao, Alexander Grishaev, Gabriel  Cornilescu, and Ad Bax, The impact of hydrogen bonding on amide 1H chemical shift anisotropy studied by cross-correlated relaxation and liquid crystal NMR spectroscopy. J. Am. Chem. Soc. 132,      10866-10875 (2010).
  22. Tong Li, Qingqing Jing and Lishan Yao*, Dynamics of the GB3 Loop Regions from MD Simulation: How Much of It Is      Real? J. Phys. Chem. B. 115, 3488-3495 2011
  23. Shihai Yan, Tong Li and Lishan Yao*, Mutational Effects on the Catalytic  Mechanism of Cellobiohydrolase I from Trichoderma reesei J. Phys. Chem. B 115 (17), 4982–4989 2011.
  24. Tong Li & Shihai Yan & Lishan Yao*, The impact of Trichoderma reesei Cel7A carbohydrate binding domain mutations      on its binding to a cellulose surface: a molecular dynamics free energy study J. Mol. Mod. 18,1355-1364,      2012
  25. Jingbo Hong, Qingqing Jing and Lishan Yao*, The protein amide 1HN chemical shift temperature coefficient reflects thermal expansion of the N-H...O=C hydrogen bond Journal of Biomolecular NMR 55:71–78, 2013
  26. Yu Zhang, Shihai Yan and Lishan Yao*,  Mechanism of  the Humicola insolens Cel7B E197S mutant catalyzed flavonoid glycosides synthesis: a QM/MM metadynamics simulation study Theor Chem Acc 132:1367, 2013
  27. Xiangfei Song, Yefei Wang, Zhiyu Shu, Jingbo Hong, Tong Li, and Lishan Yao*, Engineering a more thermostable blue light photo receptor Bacillus Subtilis YtvA LOV domain by a computer aided rational design method Plos Comp. Biol. 9(7): e1003129. doi:10.1371/journal.pcbi.1003129, 2013
  28. Yu Zhang, Shihai Yan, and Lishan Yao*, A Mechanistic Study of Trichoderma reesei Cel7B Catalyzed Glycosidic Bond Cleavage J. Phys. Chem. B,117 (29), 8714–8722, 2013
  29. Liaoyuan An, Yefei Wang, Ning Zhang, Shihai Yan, Ad Bax, and Lishan Yao*, Protein Apparent Dielectric Constant and Its Temperature Dependence from Remote Chemical Shift Effects J. Am. Chem. Soc. 2014, 136, 1281612819
  30. Shujun Zhang, Yefei Wang, Xiangfei Song, Jingbo Hong, Yu Zhang, and Lishan Yao*, Improving Trichoderma reesei Cel7B Thermostability by Targeting the Weak Spots J. Chem. Inf. Model. 2014, 54, 2826–2833
  31. Yulong Duan, Shihai Yan, Xinhong Zhou, Wei Xu, Hongxia Xu, Zhihong Liu, Lixue Zhang, Chuanjian Zhang, Guanglei Cui*, and Lishao Yao*, The morphology transformation from helical nanofiber to helical nanotube in a diarylethene self-assembly system Chem. Comm., 2014, 50, 8335-8338
  32. Zhiyu Shu, Yefei Wang, Liaoyuan An, and Lishan Yao*, Slowdown of Endoglucanase Trichoderma reesei Cel5A catalyzed Cellulose Hydrolysis Is Related to Its Initial Activity Biochemistry 2014, 53, 7650-7658
  1. Guy Kamnesky, Orel Hirschhorn,      Hadassa Shaked, Jingfei Chen, Lishan Yao, and Jordan H. Chill*, Molecular      determinants of tetramerization in the KcsA cytoplasmic domain Protein Sci. 2014, 23, 1403-1416
  2. Chunyan      He, Jingfei Chen, Liaoyuan An, Yefei, Wang, Zhiyu Shu, Lishan Yao*, Carboxyl-peptide plane stacking is important for stabilization of buried      E305 of Trichoderma reesei Cel5A J. Chem. Inf. Model. 2015, 55, 104−113
  3. Yefei      Wang, Jia Wang, Lishan Yao*, Computational study of peptide plane stacking with polar and ionizable amino acid side chains J. Phys. Chem. A, 2015, 119, 3471–3478
  4. Xiangfei      Song, Yefei Wang, Shujun Zhang, Shihai Yan, Tong Li, Lishan Yao*, Characterization of the Dielectric Constant in the Trichoderma reesei Cel7B Active Site J. Chem. Inf. Model. 2015, 55, 1369−1376
  5. Yefei  Wang, Xiangfei Song, Shujun Zhang, Jingwen Li, Zhiyu Shu, Chunyan He, Qingshan Huang and Lishan Yao*, Improving the activity of Trichoderma reesei cel7B through stabilizing the transition state Bioeng. and Biotech. 2015, DOI: 10.1002/bit.25887
  6. Yefei Wang, Shujun Zhang, Xiangfei Song, and Lishan Yao*, Cellulose Chain Binding Free Energy Drives the Processive Move of Cellulases on the Cellulose Surface, Bioeng. and Biotech. 2016,113, 1873-1880
  7. Xiangfei Song, Shujun Zhang, Yefei Wang, Jingwen Li, Chunyan He, Lishan Yao*, A  kinetic Study of Trichoderma reesei Cel7B Catalyzed Cellulose Hydrolysis, Enzyme and Microbial Technol. 2016, 87, 9-16
  8. Jingwen Li, Yefei Wang, Jingfei Chen, Zhijun Liu, Ad Bax and Lishan Yao*, Observation of a-Helical Hydrogen Bond Cooperativity in an Intact Protein, J. Am. Chem. Soc. 2016, 138, 1824-1827

Research Interests

Protein structure and dynamics

Enzyme catalysis



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