2026-10-12T18:29:41Z https://www.scidb.cn/oai

10.57760/sciencedb.00zk7 2026-08-31T09:54:40Z

2026-08-31 Tunnel Engineering of the Imine Reductase Enhances Catalytic Turnover and Remodels Product-Egress Pathways V1 doi:10.57760/sciencedb.00zk7 en supporting computational dataIn this manuscript, molecular dynamics simulations were mainly employed to investigate the mechanism underlying the enhancement of catalytic activity. This dataset provides the essential topology and coordinate files, as well as trajectory‑analysis scripts, required to reproduce the simulation results.The script folder contains two scripts. ramd_com_path_analysis is used to analyze the product dissociation time, Cumulative path length, and Path tortuosity of RAMD trajectories. RAMD_IFP_analysis is applied for the analysis of contact fingerprints during substrate dissociation.topology_coordinate_for_MMGBSA contains the topology and coordinate files in amber format employed for binding‑free‑energy calculations in this work.topology_coordinate_for_RAMD includes the topology and coordinate files in gromacs format used for RAMD simulations in this study.Other parameters for molecular dynamics simulations are described in the main text and supplementary materials of this paper. RAMD; MMGBSA; Script: Liu Lu Wu Kai PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset Science Data Bank