Use cases

This page collects use cases for a simulation setup pipeline.

Please contribute your own use cases! Being specific is helpful.

Modeling the binding of aspirin to human serum albumin

Computing the binding free energy of imatinib:Abl complex

Simulating K-Ras bound to ADP and ATP

Modeling a MHC:peptide:TCR ternary complex

• The source X-ray structure of [

Simulating MTOR + FAT domain

• The source X-ray structure of 4JSN has very long unresolved loops, the longest of which (1815-1866) is 52 residues in length.
• Only chain A and nearby crystallographic waters are extracted from the X-ray structure.
• Missing loops and other missing atoms must be built it.