Upload to Database - Bioactive Conformational Ensemble

Upload your data

Below you have the form for submitting new molecules to the database. Further information as the requirements or the curation protocol is provided in the help section.

Metadata

Insert your e-mail

Ligand code (optional)

Enhanced sampling method

Number of MD replicas

Length of the MD simulations (ns)

Number of steps between exchanges

Force Field

Charge scheme

REMD Progression

Initial (low) temperature (K)

Final (high) temperature (K)

Molecule number of atoms

Molecule charge (simulated)

System number of atoms

Box size in simulations (nm)

Box type in simulations

Solvent model

MD ensemble

Clustering method (optional)

Initial clustering cutoff (nm) (optional)

Final clustering cutoff (nm) (optional)

Number of clusters (optional)

Number of clusters representing 95% (optional)

QM Theory Level (optional)

Click here for accepting that your data will be published into the public Bioactive Conformational Ensemble database.

Click here for accepting that the Bioactive Conformational Ensemble database accept no responsibility for errors arising from the data provided by the user.

Upload Files

Required files

Files required to submit a new entry in the BCE databases:

Trajectory
Topology
Force-field parameters
Simulation Log file

Optional files

Files required to complement the trajectory information with a set of associated analyses:

Ensemble of conformations
Conformations final population
Conformations convergence
QM-refined conformation structures
QM-refined conformations final energy

Files uploading

Click or drag for uploading the files described above

Upload Data

Metadata

Upload Files

Required files

Optional files

Files uploading