TOLEDO
Batch Maestro–Desmond molecular dynamics for non-expert users.
About
TOLEDO is an automation layer on top of Schrödinger’s Maestro/Desmond molecular-dynamics platform. It lets non-expert users (and high-throughput users) prepare, run and post-process many MD simulations with consistent parameters and minimal manual intervention.
It addresses a common pain point: Maestro’s GUI is excellent for one-off MDs but does not scale to comparative studies across ligand series or many systems.
Lead authors: Miguel Carmena Bargueño and Carlos Martínez Cortés
Key features
GUI-driven mass MD
Batch generation and execution of Maestro–Desmond MD setups.
Automated equilibration
System preparation and equilibration following standard protocols.
Comparative analysis
Designed for side-by-side comparison across ligand series or system variants.
Access
HPC suite
Source code on GitHub
Open source · private SaaS deployment on demand · requires Maestro/Desmond licence
https://github.com/bio-hpc/TOLEDO →Cite this tool
TOLEDO: Enhancing Maestro GUI for non-expert users to perform massive MD simulations