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 |
|---|---|
| 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 |


