Dataset Open Access
Dataset for the article "Cost-effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments"
Reinholdt, Peter;
Kjellgren, Erik Rosendahl;
Steinmann, Casper;
Olsen, Jógvan Magnus Haugaard
This dataset contains additional material related to the article: "Cost-effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments". Final version of the article is available at https://doi.org/10.1021/acs.jctc.9b00616 (paywall). A preprint is freely available at https://doi.org/10.26434/chemrxiv.8126912. See readme.md for further description.
Files
(2.1 GB)
| Name | Size | |
|---|---|---|
|
C1C2.csv
md5:a3d3dacf40afca1c5d32bef01726ab8a |
3.7 kB | Download |
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CP3.csv
md5:bd167099c55860493ae69944169d0692 |
913.3 kB | Download |
|
Dodecin.csv
md5:10a858b204dff7899ae1ec8ad983634d |
3.0 kB | Download |
|
fitting_data.zip
md5:e87b1f45f6d6e28976a0962b3e934e00 |
2.1 GB | Download |
|
GFP.csv
md5:3d9d7c4d1aa0eaea68b0411fd30c80c3 |
3.1 kB | Download |
|
insulin.csv
md5:fbb6ce60e4747e6213d9b288d405ccdd |
528 Bytes | Download |
|
readme.md
md5:374e2218c29127a4325d80358fed194c |
6.0 kB | Download |
|
small_proteins.csv
md5:4ffa391a56b0171c48ffebeaf9100e0d |
654 Bytes | Download |
|
tripeptides.csv
md5:aed16f99802e6281bd43ca84e022fe3f |
1.0 kB | Download |
258
206
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 258 | 154 |
| Downloads | 206 | 142 |
| Data volume | 46.1 GB | 18.9 GB |
| Unique views | 171 | 124 |
| Unique downloads | 108 | 79 |
Indexed in
- Publication date:
- June 19, 2019
- DOI:
-
- Keyword(s):
- polarizable embedding QM/MM multiscale modeling
- License (for files):
- Creative Commons Attribution 4.0 International