ONIOM-CYP199A4-PDB
收藏DataCite Commons2024-12-04 更新2025-04-16 收录
下载链接：
https://espace.library.uq.edu.au/view/UQ:e032820
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资源简介：
This dataset contains the transition state structures and intermediate structures of CYP199A4 oxidation of two substrates, 4-isopropylbenzoic acid and 4-cyclohexylbenzoic acid, that were calculated using the ONIOM method in Gaussian 16 using the following geometry optimisation method:ONIOM-ME(uB3LYP/6-31G(d)(H,C,N,O,S)+LANL2DZ(Fe):AMB(ff14sb+gaff)). Files are in PDF format. This is data associated with the publication entitled "An asynchronous, concerted mechanism for CYP199A4 catalyzed dehydrogenation: a combined deuterium labelling and QM/MM study" by Kirk et al.
提供机构：
The University of Queensland
创建时间：
2024-11-28
