MD simulations aSyn fibrils (trajectories)

DOI

Trajectories and topology files for CALVADOS simulations.

Molecular dynamics simulations validate interactions between candidate therapeutic peptides and brain-derived ɑ-synuclein fibrils.

Grant Agency: European Molecular Biology Organization (EMBO_SEG11214) - Description of the methods used to collect and generate the data: Simulations were conducted with the CALVADOS model (Tesei et al., 2021) - Data processing methods: Python Library MDTraj and OpenMM - Information about instruments, calibration and standards: Workstation with one 8GB GPU support (CUDA processors).

Identifier
DOI https://doi.org/10.34810/DATA2621
Metadata Access https://dataverse.csuc.cat/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.34810/DATA2621
Provenance
Creator Pintado-Grima, Carlos (ORCID: 0000-0002-8544-959X); Bárcenas, Oriol ORCID logo; Tesei, Giulio; Thomasen, F. Emil ORCID logo; Lindorff-Larsen, Kresten ORCID logo; Ventura, Salvador ORCID logo
Publisher CORA.Repositori de Dades de Recerca
Contributor Pintado Grima, Carlos; Universitat Autònoma Barcelona
Publication Year 2026
Funding Reference https://ror.org/003x0zc53 PID2019-105017RB-I00 ; https://ror.org/003x0zc53 FPU22/03656 ; https://ror.org/01bg62x04 2021/SGR-00635 ; https://ror.org/01bg62x04 2023/FI_3-00018
Rights CC BY-NC 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by-nc/4.0
OpenAccess true
Contact Pintado Grima, Carlos (Universitat Autònoma de Barcelona)
Representation
Resource Type Simulation data; Dataset
Format text/markdown; text/plain; application/vnd.palm; application/octet-stream; application/x-aportisdoc; application/dcd
Size 2966; 5736; 2643961; 3905000276; 2618041; 3866600276; 2661781; 3931400276; 2725933; 4025720276; 2566039; 3789200276; 2540524; 3751400276; 1508341; 2222600276; 2375989; 3512000276; 2693371; 3978200276; 317668; 467000276; 2693614
Version 2.0
Discipline Biology; Chemistry; Life Sciences; Medicine; Natural Sciences