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.
data_4manuscript.tar MD5-Hash(data_4manuscript.tar)= a09accbabc8ef80676b1e65f1e098316
Additionally, the following link contains the experimental data that has been produced by the group of Prof. Christoph Stein at Charité. This group is responsible for the following data:
Fig2-3-4_S1-10.zip
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.
data_4manuscript.tar MD5-Hash(data_4manuscript.tar)= a09accbabc8ef80676b1e65f1e098316Additionally, the following link contains the experimental data that has been produced by the group of Prof. Christoph Stein at Charité. This group is responsible for the following data:
Fig2-3-4_S1-10.zip 