SI for "Watching Pseudomonas mevalonii HMG-CoA Reductase in Action"

FIles for the recreation of simulations involving the sulfur of CoA being protonated and deprotonated, with H381 being appropriately protonated in adjustment to the former's state. Input files for all ligands and the protein, as well as average files of the last 500 frames of each simulation, three each of CoA's sulfur being protonated and deprotonated.

本数据集包含用于复现相关分子模拟的文件，此类模拟围绕辅酶A（CoA）的硫原子发生质子化与去质子化过程展开，且会根据该硫原子的状态对H381进行适配性质子化调整。文件涵盖所有配体与目标蛋白质的输入文件，同时包含每一轮模拟最后500帧的平均文件；其中针对辅酶A硫原子质子化与去质子化两种状态，各包含3组此类平均文件。