Published April 1, 2023
| Version v1
Dataset
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Data from: Evolution of Large Aβ16-22 Aggregates at Atomic Details and Potential of Mean force Associated to Peptide Unbinding and Fragmentation Events
Authors/Creators
- 1. Laboratoire de Biochimie Th ́eorique (UPR 9080), CNRS, Universit ́e Paris Cit ́e, 13 rue Pierre et Marie Curie, Paris, 75005, France; Institut de Biologie Physico-Chimique, Fondation Edmond de Rothschild, 13 rue Pierre et Marie Curie, Paris, 75005, France
- 2. J. Heyrovsky Institute of Physical Chemistry, Czech Academy of Sciences Dolejskova 3, Prague 8, 18223, Czech Republic
- 3. Research Unit in Non Linear Physics and Mathematical Modeling Engineering Department Campus Bio-Medico University of Rome Via ́Alvaro del Portillo 21, 00128, Rome, Italy
- 4. Laboratoire de Biochimie Th ́eorique (UPR 9080), CNRS, Universit ́e Paris Cit ́e, 13 rue Pierre et Marie Curie, Paris, 75005, France; Institut de Biologie Physico-Chimique, Fondation Edmond de Rothschild, 13 rue Pierre et Marie Curie, Paris, 75005, France; Institut Universitaire de France, 75005 Paris, France
- 5. Laboratoire de Biochimie Th ́eorique (UPR 9080), CNRS, Universit ́e Paris Cit ́e, 13 rue Pierre et Marie Curie, Paris, 75005, France
Description
This data accompanies the paper entitled Evolution of Large Aβ16-22 Aggregates at Atomic Details and Potential of Mean force Associated to Peptide Unbinding and Fragmentation Events
The zip archive contains the results of molecular dynamics simulations of the 2 systems investigated in the paper: the first one with 139 Aβ16-22 peptides, the second one with 106 peptides. Each system has been simulated at 300 K. Starting configurations of the peptides are provided for all the systems in GRO Gromos87 format. Trajectories with the positions of the peptides every 100 ps are provided for all the systems in XTC gromacs format. For system 1 we also provide XTC trajectories for all the replicas of the REST2 simulation.
Files
ab1622.zip
Additional details
Funding
- Agence Nationale de la Recherche
- DYNAMO - Dynamique des membranes transductrices d'énergie : biogénèse et organisation supramoléculaire. ANR-11-LABX-0011
- Agence Nationale de la Recherche
- CACSICE - Centre d'analyse de systèmes complexes dans les environnements complexes ANR-11-EQPX-0008