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Supplementary simulation data for Science Manuscript ai8636

  • 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.

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Author:Marcus Weber, Vedat Durmaz, Peggy Sabri, Marco Reidelbach
Document Type:Research data
Resource Type General:Dataset
Year of first publication:2017
GROMACS trajectories and GAUSSIAN files of MOR and fentanyl derivates
Date data collected:2016
Date data created:2017
Related Identifier:https://doi.org/10.1126/science.aai8636
Download Url:http://www.zib.de/ext-data/selective-opioids/data_4manuscript.tar
Licence (German):License LogoCreative Commons - CC BY - Namensnennung 4.0 International
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