Deng H, Ma Y, Ren WS, Vuong VQ, Qian P*, Guo H* Structure and Dynamics of the Reactive State for the Histidine Methylation Process and Catalytic Mechanism of SETD3: Insights from Quantum Mechanics/Molecular Mechanics Investigation. ACS Catalysis 2020, 10: 13314-13322. (Top 1区,IF=13.70)
Zhao YY, Xu XL, Deng H, Wang KN, Rahman A, Ma Y, Shaik F, Wang CM, Qian P*, Guo H* Structural and Energetic Origin of Different Product Specificities and Activities for SETD3 and Its Mutants on the Methylation of the β Actin H73K Peptide: Insights from a QM/MM Study. Journal of Chemical Theory and Computation 2023, 19: 349-362. (Top 1区,IF=6.578)
Ren WS, Rahman A, Jiang KB, Deng H, Zhao YY, Zhang WJ, Liu K, Qian P*, Guo H*, Unraveling the Origins of Changing Product Specificity Properties of Arginine Methyltransferase PRMT7 by the E181D and E181D/Q329A Mutations through QM/MM MD and Free-Energy Simulations. Journal of Chemical Theory and Computation 2022, 18, 2631-2641. (Top 1区,IF=6.578)
Ren WS, Jiang KB, Deng H, Lu N, Yu T, Guo H*, Qian P* Catalytic Mechanism and Product Specificity of Protein Arginine Methyltransferase PRMT7: A Study from QM/MM Molecular Dynamics and Free Energy Simulations. Journal of Chemical Theory and Computation 2020, 16, 5301-5312. (Top 1区,IF=6.578)
Qian P*, Guo HB, Wang L, Guo H* QM/MM Investigation of Substrate and Product Specificities of Suv420h2: How Does This Enzyme Generate Dimethylated H4K20 from Monomethylated Substrate? Journal of Chemical Theory and Computation 2017, 13: 2977-2986. (Top 1区,IF=6.578)
Hintzen JCJ, Ma H, Deng H, Witecha A, Andersen SB, Drozak J, Guo H, Qian P*, Li H*, Mecinović J* Histidine Methyltransferase SETD3 Methylates Structurally Diverse Histidine Mimics in Actin. Protein Science 2022, 31: e4305. (2区,IF=6.993)
Al Temimi AHK, Amatdjais-Groenen HIV, Vijayendar Reddy Y, Blaauw RH, Guo H, Qian P*, Mecinović J* The Nucleophilic Amino Group of Lysine is Central for Histone Lysine Methyltransferase Catalysis. Communications Chemistry – Nature 2019, 2: 112. (2区,IF=7.211)
Al Temimi AHK, van der Wekken-de Bruijne R, Proietti G, Guo H, Qian P*, Mecinović J* γ Thialysine versus Lysine: An Insight into the Epigenetic Methylation of Histones. Bioconjugate Chemistry 2019, 30, 1798-1804. (2区,IF=6.069)
Yue YF, Ma Y, Qian P*, Guo H* Catalytic Mechanism of the Ubiquitin-Like NEDD8 Transfer in RING E3-E2∼NEDD8-Target Complex from QM/MM Free Energy Simulations. Journal of Chemical Information and Modeling, 2018, 58: 422-429. (2区,IF=6.162)
Qian P*, Guo HB, Yue YF, Wang L, Yang XH, Guo H* Understanding the Catalytic Mechanism of Xanthosine Methyltransferase in Caffeine Biosynthesis from QM/MM Molecular Dynamics and Free Energy Simulations. Journal of Chemical Information and Modeling 2016, 56: 1755-1761. (2区,IF=6.162)