Structural Biology Software Database
Structural Biology Software Database

Application Index Record

Category: Molecular Docking
Last Update: 04-17-2001

QSite is a new mixed mode QM/MM program for highly accurate energy calculations of protein-ligand interactions in the active site. The program is specifically designed for proteins and allows a number of different QM/MM boundaries for residues in the active site. QSite uses the power and speed of Jaguar to perform the quantum mechanical part of the calculations and OPLS-AA to perform the molecular mechanical part of the calculations.


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