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2. Li, T., Yan, S., & Yao,   L. (2012). 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 Model, 18(4), 1355-1364. doi: 10.1007/s00894-011-1167-4

3. Yang, X. Ling and L. Yao.Analyzing Intracellular flux Distributions of Thermoanaerobacter sp. X514 under Various Substrate Conditions by Gibbs Sampling, Journal of Biometrics & Biostatistics.  ,  2012,014-019,   S7:

4. Hong, J., Jing, Q., & Yao, L. (2013). The protein amide (1)H(N) chemical shift temperature   coefficient reflects thermal expansion of the N-H...O=C hydrogen bond. [Research Support, Non-U.S. Gov't]. J Biomol NMR, 55(1), 71-78. doi:   10.1007/s10858-012-9689-3

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6. Zhang, Y., Yan, S., & Yao, L. (2013). A mechanistic study of Trichoderma reesei Cel7B catalyzed glycosidic bond cleavage. [Research Support, Non-U.S. Gov't]. J Phys Chem B,  117(29), 8714-8722. doi: 10.1021/jp403999s

7. Zhang, Y., Yan, S., &   Yao, L. (2013). Mechanism of the Humicola insolens Cel7B E197S mutant catalyzed flavonoid glycosides synthesis: a QM/MM metadynamics simulation  study. Theoretical Chemistry Accounts, 132(6), 1367. doi: 10.1007/s00214-013-1367-3

8. Zhang, Y., Yan, S., &  Yao, L. (2013). Mechanism of the Humicola insolens Cel7B E197S mutant catalyzed flavonoid glycosides synthesis: a QM/MM metadynamics simulation   study. Theoretical Chemistry Accounts, 132(6), 1367. doi: 10.1007/s00214-013-1367-3

9. Zhang, Y., Yan, S., &   Yao, L. (2013). Mechanism of the Humicola insolens Cel7B E197S mutant catalyzed flavonoid glycosides synthesis: a QM/MM metadynamics simulation   study. Theoretical Chemistry Accounts, 132(6), 1367. doi: 10.1007/s00214-013-1367-3

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11. Duan, Y., Yan, S., Zhou, X., Xu, W., Xu, H., Liu, Z., . . . Yao, L. (2014). The morphology transformation from helical nanofiber to helical nanotube in a diarylethene self-assembly system. Chem Commun (Camb), 50(61), 8335-8338. doi: 10.1039/c4cc02580f

12. Zhang, S., Wang, Y., Song, X., Hong, J., Zhang, Y., & Yao, L. (2014). Improving Trichoderma reesei  Cel7B Thermostability by Targeting the Weak Spots. J Chem Inf Model, 54(10),   2826-2833. doi: 10.1021/ci500339v

13. Zhang, S., Wang, Y., Song, X., Hong, J., Zhang, Y., & Yao, L. (2014). Improving Trichoderma reesei  Cel7B Thermostability by Targeting the Weak Spots. J Chem Inf Model, 54(10),  2826-2833. doi: 10.1021/ci500339v

14. Zhiyu Shu, Yefei Wang, Liaoyuan An, and Lishan Yao*(2014)The Slowdown of the Endoglucanase  Trichoderma reesei Cel5ACatalyzed Cellulose Hydrolysis Is Related to Its  Initial Activitydx.doi.org/10.1021/bi501059n | Biochemistry 2014, 53, 7650−7658

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17. Wang, Y., Wang, J., &   Yao, L. (2015). Computational study of Peptide plane stacking with polar and   ionizable amino Acid side chains. J Phys Chem A, 119(14), 3471-3478. doi:   10.1021/acs.jpca.5b00183

18. Yan, S., & Yao, L.   (2015). DFT application in conformational determination of cellobiose.   Carbohydr Res, 404, 117-123. doi: 10.1016/j.carres.2014.12.006

19. Guo X, Yao LS, Huang QS   (2015) Aeration and mass transfer optimization in a rectangular airlift loop   photobioreactor for the production of microalgae. Bioresource Technol   190:189-195 doi:10.1016/j.biortech.2015.04.077

20. Song X, Wang Y, Zhang S, Yan   S, Li T, Yao L (2015) Characterization of the Dielectric Constant in the   Trichoderma reesei Cel7B Active Site. Journal of chemical information and   modeling 55(7):1369-76 doi:10.1021/acs.jcim.5b00155

21. Qingshan Huang,Weipeng Zhang,   Chao Yang*, Modeling transport phenomena and reactions in a pilot slurry   airlift loop reactor for direct coal liquefacion, Chem. Eng. Sci., 2015,   135:441-451

22. Li, J.W. Wang Y. F.,   Chen J. F., Liu Z. J., Bax A., and Yao, L. S., Observation of aa-Helical   Hydrogen Bond Cooperativity in an Intact Protein, J Am Chem Soc 2016, 138,   1824-1827

23. Wang Y.F., Song X. F., Zhang   S. J., Li J. W., Shu Z. Y., He C. Y., Huang Q. S. and Yao L. S., Improving   the activity of Trichoderma reesei cel7B through stabilizing the transition   state. Bioeng and Biotech 2016, 113, 1171-1177

24. Wang, Y. F.; Zhang, S. J.;   Song, X. F.; Yao, L. S., Cellulose Chain Binding Free Energy Drives the   Processive Move of Cellulases on the Cellulose Surface. Biotechnol. Bioeng.   2016, 113, 1873-1880.

25. Song, X. F.; Zhang, S. J.;   Wang, Y. F.; Li, J.W., He, C.Y., and Yao, L.S. (2016) A kinetic study of   Trichoderma reesei Cel7B catalyzed cellulose hydrolysis, Enzyme and microbial   technology 87-88, 9-16.

26. Yan, Shihai; Yao, Lishan;   Kang, Baotao; Solvent effect on hydrogen bonded Tyr-Asp-Arg triads: Enzymatic   catalyzed model system Computational Biology and Chemistry 65 (2016) 140–147

27. Quinary interactions weaken   the electric field generated by protein side-chain charges in the cell-like   environment”, Zhang N., An LY., Li JW., Liu ZJ., Yao LS.*, Journal of the   American Chemical Society, 2017, 139, 647−654 DOI 10.1021/jacs.6b11058.

28. Entropy Drives the Formation   of Salt Bridges in the Protein GB3，Angew. Chem. Int. Ed.，2017,   56, 7601 –7604

29. Bidirectional   Electron-Transfer in Polypeptides with Various Secondary Structures,Ping Han,   Ruiyou Guo, Yefei Wang, Lishan Yao & Chengbu Liu,Scientific Reports 7,   Article number: 16445 (2017)
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30. Jingwen Li(#); Yefei   Wang(#); Liaoyuan An; Jingfei Chen; Lishan Yao(*), Direct Observation of   CH/CH Van der Waals Interactions in Proteins by NMR, Journal of the American   Chemical Society, 2018, 140, 3194~3197  

31. Jia Wang; Jingfei Chen;   Jingwen Li; Liaoyuan An; Yefei Wang; Qingshan Huang; Lishan Yao(*), Arginine   side chain stacking with peptide plane stabilizes the protein helix   conformation in a cooperative way, Proteins, 2018; 1~9.

32. Song Xiangfei; Lv Tianhang;   Chen Jingfei; Wang Jia; Yao Lishan. Characterization of Residue Specific   Protein Folding and Unfolding Dynamics in Cells. Journal of the American .  Chemical Society, 2019, 141 (29), 11363-11366.

33. Li Jingwen; Chen Jingfei; An   Liaoyuan; Yao Lishan. Polyol and sugar osmolytes can shorten protein hydrogen   bonds to modulate function. Communications Biology, 2020, 3(1): 528.

34. Wang Yefei; An Liaoyuan; Yang   Ying; Yao Lishan. Generating FiveIndependent Molecular Alignments for   Simultaneous Protein Structure and Dynamics Determination Using Nuclear   Magnetic Resonance Spectroscopy. Analytical Chemistry,   2020,92(23):15263-15269.

35. Song Xiangfei; An Liaoyuan;   Wang Mengting; Yao Lishan. Osmolytes Can Destabilize Proteins in Cells by   Modulating Electrostatics and Quinary Interactions. ACS Chemical Biology,   2021, 16(5)864–871.

36. Xiangfei Song,Mengting Wang,Xiaoxu Chen, Xueying Zhang, Ying Yang, Zhijun Liu, and Lishan Yao.v> Quantifying Protein Electrostatic Interactions in Cells by Nuclear Magnetic Resonance Spectroscopy. Journal of the American .  Chemical Society,  https://doi.org/10.1021/jacs.1c10154