| Autor: |
Widmer, Julian, Langini, Cassiano, Vitalis, Andreas, Caflisch, Amedeo |
| Jazyk: |
angličtina |
| Rok vydání: |
2023 |
| Předmět: |
|
| DOI: |
10.5281/zenodo.7688786 |
| Popis: |
Molecular dynamics trajectories, their connectivity (`trajids`) and state definitions used for unsupervised determination of reaction coordinates. Two different systems are included: Bromodomain of ATAD2 (PDB: 4QUT), sampled by PIGS. For this data set, the progress index ('PROGIDX') is also included. FS-peptide sampled by REX, PIGS and canonical sampling (all at 250 K in implicit solvent). (see also https://doi.org/10.1016/j.bbagen.2014.08.013) Functions used to produce outputs from the input files listed above ('optimalRC.zip') |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
|
