Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
B. Bursik, J. Eller, and J. Groß. Dataset, (2024)Related to: B. Bursik, J. Eller, J. Gross: Predicting Solvation Free Energies from the Minnesota Solvation Database Using Classical Density Functional Theory Based on the PC-SAFT Equation of State. Journal of Physical Chemistry B, (2024). Accepted manuscript.
DOI: 10.18419/darus-3756
Abstract
This dataset contains three types of data: 1) Jupyter notebooks (.ipynb) for the calculation of solvation free energies and for the recreation of all figures in the publication; 2) Gromacs files containing the solute and solvent topology (.gro, .itp, .top), the trajectories (.trr) and simulation parameter files (.mdp); 3) Results for solvation free energies from DFT based on the PC-SAFT equation of state (.csv).Additional information regarding the files of this dataset can be found in the README.md.
Related to: B. Bursik, J. Eller, J. Gross: Predicting Solvation Free Energies from the Minnesota Solvation Database Using Classical Density Functional Theory Based on the PC-SAFT Equation of State. Journal of Physical Chemistry B, (2024). Accepted manuscript
%0 Generic
%1 bursik2024supporting
%A Bursik, Benjamin
%A Eller, Johannes
%A Groß, Joachim
%D 2024
%K darus mult ubs_10004 ubs_10018 ubs_20005 ubs_20023 ubs_30058 ubs_30201 ubs_40084 unibibliografie
%R 10.18419/darus-3756
%T Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
%X This dataset contains three types of data: 1) Jupyter notebooks (.ipynb) for the calculation of solvation free energies and for the recreation of all figures in the publication; 2) Gromacs files containing the solute and solvent topology (.gro, .itp, .top), the trajectories (.trr) and simulation parameter files (.mdp); 3) Results for solvation free energies from DFT based on the PC-SAFT equation of state (.csv).Additional information regarding the files of this dataset can be found in the README.md.
@misc{bursik2024supporting,
abstract = {This dataset contains three types of data: 1) Jupyter notebooks (.ipynb) for the calculation of solvation free energies and for the recreation of all figures in the publication; 2) Gromacs files containing the solute and solvent topology (.gro, .itp, .top), the trajectories (.trr) and simulation parameter files (.mdp); 3) Results for solvation free energies from DFT based on the PC-SAFT equation of state (.csv).Additional information regarding the files of this dataset can be found in the README.md. },
added-at = {2024-03-04T15:40:24.000+0100},
affiliation = {Bursik, Benjamin/Universität Stuttgart, Eller, Johannes/Universität Stuttart, Gross, Joachim/Universität Stuttart},
author = {Bursik, Benjamin and Eller, Johannes and Groß, Joachim},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/28a8002fb3d72e9cbaef5351f80c2fc2c/unibiblio},
doi = {10.18419/darus-3756},
howpublished = {Dataset},
interhash = {af8baa80cc2954c0ab70dfcc72e18791},
intrahash = {8a8002fb3d72e9cbaef5351f80c2fc2c},
keywords = {darus mult ubs_10004 ubs_10018 ubs_20005 ubs_20023 ubs_30058 ubs_30201 ubs_40084 unibibliografie},
note = {Related to: B. Bursik, J. Eller, J. Gross: Predicting Solvation Free Energies from the Minnesota Solvation Database Using Classical Density Functional Theory Based on the PC-SAFT Equation of State. Journal of Physical Chemistry B, (2024). Accepted manuscript},
orcid-numbers = {Bursik, Benjamin/0000-0003-2337-7014, Eller, Johannes/0000-0002-3244-8999, Gross, Joachim/0000-0001-8632-357X},
timestamp = {2024-03-04T15:40:24.000+0100},
title = {Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data},
year = 2024
}
