Subset Design Unit to Smallest Binding Unit¶
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
Product-based/SPRUCE
Role-based/Computational Chemist
Solution-based/Virtual-screening/Target Preparation
Solution-based/Hit to Lead/Target Preparation/Structural Data Preparation
Task-based/Target Prep & Analysis/Protein Preparation
Description
This floe reduces a design unit to the smallest unit based on the binding site residue location. Thus, if the design unit is a dimer and the design unit binding site is in chain A, it will remove chain B. This makes the unit smaller, which can be cost effective for certain types of calculations, such as molecular dynamics based approaches. While cost effective, it should be noted that depending on the calculation, the results could be affected by simulation of a monomer instead of a dimer, so this cannot be recommended as a general strategy.
Titles of required parameters (promoted names)