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.
Author: | Marcus Weber, Vedat Durmaz, Peggy Sabri, Marco Reidelbach |
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Document Type: | Research data |
Resource Type General: | Dataset |
Year of first publication: | 2017 |
Notes: | GROMACS trajectories and GAUSSIAN files of MOR and fentanyl derivates |
Date data collected: | 2016 |
Date data created: | 2017 |
Geolocation: | Berlin |
Related Identifier: | https://doi.org/10.1126/science.aai8636 |
Download Url: | http://www.zib.de/ext-data/selective-opioids/data_4manuscript.tar |
DOI: | https://doi.org/10.12752/5.MWB.1.0 |
Licence (German): | Creative Commons - CC BY - Namensnennung 4.0 International |