Synthetic heme-peroxidases: new insights into MC6*a structure

This dataset refers to the following publication, currently under review: Synthetic heme-peroxidases: new insights into MC6*a structure Marco Chino, Corinne Cerrone, Fabio Pirro, Maria De Fenza, Serhiy Demeshko, Ornella Maglio,* Franc Meyer and Angela Lombardi* It contains the configuration, run, and analysis files regarding the REM/RMD calculations. These calculations were performed starting from the NMR solution structures of the two regioisomers of CoMC6*a obtained from annealing (CYANA). Topology files for synthetic residues and deuteroporphyrin IX are contained within the two respective folders.本数据集关联下述目前处于同行评审阶段的投稿出版物： 合成血红素过氧化物酶：关于MC6*a结构的新见解 Marco Chino, Corinne Cerrone, Fabio Pirro, Maria De Fenza, Serhiy Demeshko, Ornella Maglio*, Franc Meyer 与 Angela Lombardi* 本数据集包含与REM/RMD计算相关的配置、运行与分析文件。此类计算以经退火（CYANA）获得的CoMC6*a两种区域异构体的核磁共振（Nuclear Magnetic Resonance）溶液结构作为初始条件开展。合成残基与氘代原卟啉IX的拓扑文件分别存储于对应的两个文件夹中。