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    Supplementary simulation data for Science Manuscript ai8636 (2017)
    Details
    Publication Date: 2021-11-02
    Description: The simulation data has been produced by Vedat Durmaz, Peggy Sabri and Marco Reidelbach inside the "Computational Molecular Design" Group headed by Marcus Weber at Zuse-Institut Berlin, Takustr. 7, D-14195 Berlin, Germany. 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.
    Language: English
    Type: researchdata , doc-type:ResearchData
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