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Catalytic mechanism of cellulose degradation by a cellobiohydrolase, CelS.
Saharay M, Guo H, Smith JC. Saharay M, et al. PLoS One. 2010 Oct 12;5(10):e12947. doi: 10.1371/journal.pone.0012947. PLoS One. 2010. PMID: 20967294 Free PMC article.
Substrate-Assisted Catalysis in the Reaction Catalyzed by Salicylic Acid Binding Protein 2 (SABP2), a Potential Mechanism of Substrate Discrimination for Some Promiscuous Enzymes.
Yao J, Guo H, Chaiprasongsuk M, Zhao N, Chen F, Yang X, Guo H. Yao J, et al. Biochemistry. 2015 Sep 1;54(34):5366-75. doi: 10.1021/acs.biochem.5b00638. Epub 2015 Aug 18. Biochemistry. 2015. PMID: 26244568
The importance of dynamics in substrate-assisted catalysis and specificity.
Xu Q, Guo H, Wlodawer A, Guo H. Xu Q, et al. J Am Chem Soc. 2006 May 10;128(18):5994-5. doi: 10.1021/ja058831y. J Am Chem Soc. 2006. PMID: 16669642 Free PMC article.
Understanding the Catalytic Mechanism of Xanthosine Methyltransferase in Caffeine Biosynthesis from QM/MM Molecular Dynamics and Free Energy Simulations.
Qian P, Guo HB, Yue Y, Wang L, Yang X, Guo H. Qian P, et al. J Chem Inf Model. 2016 Sep 26;56(9):1755-61. doi: 10.1021/acs.jcim.6b00153. Epub 2016 Aug 15. J Chem Inf Model. 2016. PMID: 27482605
Understanding the autocatalytic process of pro-kumamolisin activation from molecular dynamics and quantum mechanical/molecular mechanical (QM/MM) free-energy simulations.
Yao J, Wlodawer A, Guo H. Yao J, et al. Chemistry. 2013 Aug 12;19(33):10849-52. doi: 10.1002/chem.201301310. Epub 2013 Jul 2. Chemistry. 2013. PMID: 23821374 Free PMC article.
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