BioSimDB Extractor (Toolkit to Extract Standardised Metadata from Molecular Dynamics Simulations)
BioSim Extractor is a toolkit for extracting standardised metadata from molecular dynamics (MD) simulations.
This resource is part of the BioSim (Biomolecular Simulations) Data Resources resource theme.
Further Information
Creators
James Gebbie-Rayet & Jas Kalayan
Publisher
Access
Open Access
License
Contact
Citation
Please cite: James Gebbie-Rayet and Jas Kalayan. BioSimDB Extractor (Toolkit to Extract Standardised Metadata from Molecular Dynamics Simulations). Online. Version 0.0.15. 20 May 2026. Available from: https://resources.psdi.ac.uk/tool/82226ecb-e72a-44d9-8f12-92565b9c0b98. [accessed YYYY-MM-DD].
Keywords and Subjects
PSDI-pathfinder
molecular dynamics
biomolecular simulation
trajectory
gromacs
protein dynamics
drug discovery
pdb
biomolecules
proteins
dna
membranes
provenance
enhanced sampling
metadynamics
free energy
alchemical free energy
protein folding
alphafold
data storage
structural biology
computational biology
computational biochemistry
computational chemistry
simulation provenance
data provenance
metadata
metadata extraction