Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase

Dataset

DOI PID

Molecular dynamics (MD) trajectories for lytic polysaccharide monooxygenases (LPMO) based on neutron structure. These simulations were performed using AMBER package (ff14SB force-field) with explicit solvent and counter-ions. The durations of each trajectory is 1 microsecond. 1,000 snapshots each separated by 1 nanosecond are provided here in PDB format. The water molecules and counter-ions have been removed from these PDB frames. These files can be viewed using a biomolecular visualization software, such as PyMOL.

Identifier
DOI	https://doi.org/10.17026/dans-zkr-pyrc
PID	https://nbn-resolving.org/urn:nbn:nl:ui:13-9r-kqby
Metadata Access	https://easy.dans.knaw.nl/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:easy.dans.knaw.nl:easy-dataset:248131

Provenance
Creator	Agarwal, PRATUL
Publisher	Data Archiving and Networked Services (DANS)
Contributor	Oklahoma State University
Publication Year	2022
Rights	info:eu-repo/semantics/openAccess; License: http://creativecommons.org/publicdomain/zero/1.0; http://creativecommons.org/publicdomain/zero/1.0
OpenAccess	true

Representation
Resource Type	Dataset
Format	Protein Data Bank (PDB)
Discipline	Basic Biological and Medical Research; Biochemistry; Biology; Life Sciences