L-2-hydroxyglutarate production arises from non-canonical enzyme function at acidic pH: Docking and MCCE2 calculation data set

L-2-hydroxyglutarate production arises from non-canonical enzyme function at acidic pH
Contained within are input and output files for the docking and MCCE calculations performed accompanying the manuscript by Intlekofer et al.   
Inside the zip file, see the `Docking` folder for files used in the docking procedures. Docking was performed using Maestro as part of Schrodinger release 2015-3.  
See the `MCCE` folder for files used for the MCCE2 calculations for Lactate dehydrogenase A. MCCE calculations were performed using MCCE2 (https://sites.google.com/site/mccewiki/install-mcce).  Epik calculations were performed using Schrodinger release 2015-3.

L-2-羟基戊二酸的产生源于酸性pH条件下的非经典酶功能
本数据集包含Intlekofer等人发表研究论文配套的分子对接（Docking）与MCCE计算的输入及输出文件。
在本压缩包中，可通过`Docking`文件夹获取分子对接流程的相关文件。本次分子对接通过薛定谔（Schrödinger）2015-3版本集成的Maestro工具完成。
可通过`MCCE`文件夹获取针对乳酸脱氢酶A（Lactate dehydrogenase A）的MCCE2计算所需文件。本次MCCE计算采用MCCE2完成（安装地址：https://sites.google.com/site/mccewiki/install-mcce）。Epik计算使用薛定谔（Schrödinger）2015-3版本完成。