Dataset of Molecular Dynamics Simulation Trajectories for Tandem Amination Reactions Catalyzed by IR-G36 Wild-Type and AHTanAm Mutant Enzymes

Data Description: This dataset deposits molecular dynamics (MD) trajectory files for both IR-G36 wild-type (IR-G36.mdcrd.gz) and AHTanAm mutant (AHTanAm.mdcrd.gz) enzyme systems, which were studied in the paper "An engineered enzyme for tandem aminations". The MD trajectories provide atomic-level insights into the conformational dynamics of these engineered enzymes during tandem amination reactions. Reference to the original article: Yaqing Ma, Chengsen Cui, Jinping Bao, Wei Kang, Dongyu Tang, Rongchang Chen, Yang Jin, Xinying Qu, Tong Zhang, Cui Liu, Lujia Yang, Juzhang Yan, Hongwu Ma, Chaochao Zhang, Lande Fu, Jianfei Hu, Xiaoguang Lei, Shu-Shan Gao. An engineered enzyme for tandem aminations.