Computational Tools

The ORG has access to high performances machines and remote servers for large computational jobs, in addition to our local workstations.  Here are a few programs that individuals in our group use for various research projects.

Functional Site Predictors (ORG Servers)
THEoretical Microscopic Anomalous TItration Curves (THEMATICS) *calculations are now integrated in the POOL calculations
Partial Order Optimum Likelihood (POOL) *please refresh your cache if the page does not load*

If you have any trouble with these please email us with your questions or errors.

Molecular Modeling & Molecular Dynamics
YASARA

Electrostatics
MCCE
UHBD

Docking
Schrodinger’s GLIDE
AutoDock (in YASARA)

Homology modeling
YASARA

Molecular Visualization
YASARA
CHIMERA
PyMOL