Docking and MCCE2 calculations
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https://figshare.com/articles/dataset/L-2-hydroxyglutarate_production_results_from_non-canonical_enzyme_function_at_acidic_pH_zip/4289894/2
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资源简介：
Contained within are input and output files for the docking and MCCE calculations performed accompanying the manuscript by Intlekofer et al. <br>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. <br>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.
提供机构：
Salah, Salah; Intlekofer, Andrew M.; Wang, Bo; Shah, Hardik; Gunner, Marilyn R.; Carmona-Fontaine, Carlos; R. Cross, Justin; Chodera, John D.; Liu, Hui; Rustenburg, Arien S.; Thompson, Craig B.
创建时间：
2016-12-06
