Simulation data for Science Manuscript ai8636
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https://opus4.kobv.de/opus4-zib/frontdoor/index/index/docId/6713
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资源简介：
The file contains classical simulation data for different fentanyl derivates in the MOR binding pocket at different pHs. It also includes instruction files for quantum-chemical pKa-value estimations and a description of how we derived the pKa-values from the Gaussian09 log-files.
提供机构：
Zuse Institute Berlin
创建时间：
2018-03-05
