OERotamerLibrary

This namespace contains constants for selecting sidechain rotamer libraries.

See also

• OERotamer class

• OEGetRotamers function

Default

The default rotamer library type is OERotamerLibrary::Richardson_2016.

Dunbrack

Uses rotamers from a backbone-dependent rotamer library [Dunbrack-1997] obtained from a Bayesian statistical analysis of high-resolution crystal structures.

Richardson

Use rotamers from the “penultimate rotamer library” [Lovell-2000] obtained from high-resolution crystal structures, filtered to remove clashes and residues with high-temperature factors.

Richardson_2016

Use rotamers from the “ultimate rotamer library” [Hintze-2016] obtained using a diverse high quality crystal structure dataset with associated structure factors. The structures were filtered more stringently than the original Richardson [Lovell-2000] and quality measures were performed on a per residue basis.