Molecular dynamics data for UDG-dsDNA

Dataset

DOI

UDG-dsDNA-MD simulation.

Initially, the UDG-dsDNA complex was solvated using the TIP3P water model, and 0.15 M sodium and chloride ions were added to neutralize the system.

Before running the production MD, minimization and equilibration steps were performed on the UDG-dsDNA complex. The final MD production run was conducted on the system for 500 ns to obtain a stable configuration.

The 'input' folder contains the files necessary to run the simulation, while the 'output' folder contains the resulting trajectory.

NAMD, 2.14

charmm, 36

VMD, 1.9.4a57

Identifier
DOI	https://doi.org/10.57745/G2RQ3E
Related Identifier	IsCitedBy https://doi.org/10.1038/s41598-025-91705-6
Metadata Access	https://entrepot.recherche.data.gouv.fr/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.57745/G2RQ3E

Provenance
Creator	SARAVANAN, Vinnarasi ; RAOURAOUA, Nessim (ORCID: 0009-0005-5652-684X); BRYSBAERT, Guillaume ; GIORDANO, Stephano ; LENSINK, Marc F. ; CLERI, Fabrizio ; BLOSSEY, Ralf
Publisher	Recherche Data Gouv
Contributor	BRYSBAERT, Guillaume; SARAVANAN, Vinnarasi; Centre national de la recherche scientifique; Université de Lille; Entrepôt-Catalogue Recherche Data Gouv
Publication Year	2024
Funding Reference	Agence nationale de la recherche ANR-21-CE45-0032
Rights	etalab 2.0; info:eu-repo/semantics/openAccess; https://spdx.org/licenses/etalab-2.0.html
OpenAccess	true
Contact	BRYSBAERT, Guillaume; SARAVANAN, Vinnarasi

Representation
Resource Type	Dataset
Format	text/plain; application/gzip
Size	520; 25010984881
Version	1.2
Discipline	Life Sciences; Medicine