Supplementary data for "Constrained Catalytic Itinerary of a Retaining 3,6-Anhydro-D-Galactosidase, a Key Enzyme in Red Algal Cell Wall Degradation"

This dataset contains molecular dynamics simulations data described in the article "Molecular movement of bicyclic 3,6-anhydro-D-galactose found in the red algal cell wall demonstrates a highly constrained conformational itinerary during catalysis" by M. D. Wallace, I. Cuxart, T. Roret, L. Guée, A. W. Debowski, M. Czjzek, C. Rovira, K. A. Stubbs and E. Ficko-Blean. Further details on the setup of the simulations can be found in the Supplementary Information of the article. If you use this dataset, please cite this Zenodo upload (Zenodo DOI), as well as the the original journal article (journal DOI) Description of the dataset The dataset contains de following folders: Figure_mechanism.zip: PDB of the structures in the figure (MC, TS1, GEI, GEI', TS2, P), free energy landscapes (FES_glyco, FES_deglyco, FES_puck), data of the interatomic distances involved in the reaction along the reaction coordinate. More data can be made available upon reasonable request.本数据集包含M. D. Wallace、I. Cuxart、T. Roret、L. Guée、A. W. Debowski、M. Czjzek、C. Rovira、K. A. Stubbs及E. Ficko-Blean发表于论文《红藻细胞壁中发现的双环3,6-脱水-D-半乳糖的分子运动在催化过程中呈现高度受限的构象轨迹》中的分子动力学模拟数据。该模拟的设置细节可参阅该论文的补充材料。 若使用本数据集，请引用该Zenodo上传条目（Zenodo DOI）以及原始期刊论文（期刊DOI）。 数据集说明 本数据集包含以下文件夹： Figure_mechanism.zip：包含论文图示中各结构的PDB文件（MC、TS1、GEI、GEI'、TS2、P）、自由能景观图（FES_glyco、FES_deglyco、FES_puck），以及沿反应坐标的反应相关原子间距离数据。 更多数据可根据合理请求提供。