Demo BioSim Database With Local Web Interface
This demo application will create an SQLite database that can be used to include aiida archive files produced from several aiida plugins (aiida -gromacs and -amber presently). This database can be used to store and explore archive files and gives a taster for how biomolecular MD simulation data provenance can be stored for multiple research projects.
To use this resource go to the resource landing page.
This resource is part of the BioSim (Biomolecular Simulations) Data Resources resource theme.
Publisher
Access
Open Access
License
Contact
Citation
Please cite: James Gebbie-Rayet and Jas Kalayan, Demo BioSim Database With Local Web Interface, https://resources.psdi.ac.uk/tool/89d1dbbb-1528-4f18-8dcd-3e6b9999b2ef (v1.0.0, accessed CURRENT_DATE).
Keywords and Subjects
molecular dynamics
biomolecular simulation
trajectory
gromacs
amber
namd
lammps
protein dynamics
drug discovery
pdb
biomolecules
proteins
dna
membranes
provenance
enhanced sampling
metadynamics
free energy
alchemical free energy
protein folding
alphafold
machine learning
database
data storage
structural biology
computational biology
computational biochemistry
computational chemistry