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Publications


2022

Jiang Yaoyukun , Stull Sebastian L. , Shao Qianzhen , Yang Zhongyue (John) , Convergence in Determining Enzyme Functional Descriptors across Kemp Eliminase Variants (submitted). 2022 ;
Jiang Yaoyukun , Yan Bailu , Chen Yu , Juarez Reecan J. , Yang Zhongyue (John) , Molecular Dynamics-Derived Descriptor Informs the Impact of Mutation on the Catalytic Turnover Number in Lactonase Across Substrates The Journal of Physical Chemistry B. 2022 ; 126 (13). 2486-2495
Jiang Yaoyukun , Ran Xinchun , Yang Zhongyue (John) , Data-Driven Enzyme Engineering to Identify Function-Enhancing Enzymes Protein Engineering, Design and Selection. 2022 ; gzac009
Shao Qianzhen , Yang Zhongyue (John) , ARMer: A Python Library for Adaptive Resource Allocation in High-Throughput Workflow (submitted). 2022 ;
Yan Bailu , Ran Xinchun , Gollu Anvita , Cheng Zihao , Zhou Xiang , Chen Yiwen , Yang Zhongyue J. , IntEnzyDB: an Integrated Structure-Kinetics Enzymology Database Journal of Chemical Information and Modeling (Just accepted). 2022 ;
Tremblay Matthew T. , Yang Zhongyue (John) , The effect of zero-point energy in simulating organic reactions with post-transition state bifurcation Journal of Physical Organic Chemistry. 2022 ; e4322
Shao Qianzhen , Jiang Yaoyukun , Yang Zhongyue (John) , EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling Journal of Chemical Information and Modeling. 2022 ; 62 (3). 647–655

2021

Wang Xin , Zhang Chun , Jiang Yaoyukun , Wang Wen , Zhou Yuan , Chen Yu , Zhang Bo , Tan Ren Xiang , Ge Hui Ming , Yang Zhongyue (John) , Liang Yong , Influence of Water and Enzyme on the Post-Transition State Bifurcation of NgnD-Catalyzed Ambimodal [6+4]/[4+2] Cycloaddition Journal of the American Chemical Society. 2021 ; 143 (49). 21003-21009
Qin Zhi-Xin , Tremblay Matthew , Hong Xin , Yang Zhongyue (John) , Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path The Journal of Physical Chemistry Letter. 2021 ; 43 (12). 10713–10719
Yan Bailu , Ran Xinchun , Jiang Yaoyukun , Torrence Sarah K. , Li Yuan , Shao Qianzhen , Yang Zhongyue (John) , Rate-Perturbing Single Amino Acid Mutation for Hydrolases: A Statistical Profiling The Journal of Physical Chemistry B. 2021 ; (125). 10682–10691