C1997 (Platforms providing web-access to molecular level tools for guiding systems level modelling)
Usecase Group
Molecular Level
Expert
Adam Hospital, Aurélien Luciani (IRB Barcelona)
Scientific User
Interested in MD simulation data
Deadline
M22
Target audience
New users of molecular modelling/simulation tools
Target interface
GUI and notebooks (latter for tutorials)
HPC Requirements
none
Dependencies
nglview
Nominal runtime
Minutes
Use case: Extracting relevant information from atomistic Molecular Dynamics trajectories of relevant signal transduction proteins using MoDEL_CNS API
Use case with several useful examples of how to extract, play, store, and visualize information from the atomistic MD trajectories stored in the MoDEL_CNS database.
Mandatory features
Getting a list of the MD simulations stored in the database and publicly available.
New Use Case
Use case: Extracting relevant information from atomistic Molecular Dynamics trajectories of relevant signal transduction proteins using MoDEL_CNS API
Use case with several useful examples of how to extract, play, store, and visualize information from the atomistic MD trajectories stored in the MoDEL_CNS database.
Mandatory features
Important features
To do