Docking and MCCE2 calculations

Name: Docking and MCCE2 calculations
Creator: 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.
Published: 2016-12-06T00:00:00+08:00

Figshare2016-12-06 更新2026-04-08 收录

分子对接

酶催化位点计算

数据链接：

https://figshare.com/articles/dataset/L-2-hydroxyglutarate_production_results_from_non-canonical_enzyme_function_at_acidic_pH_zip/4289894/2 数据链接链接失效反馈

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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