Szybki TK 2.3.0¶
A protein or part of a protein can now be optimized with the FF14SB force field. Cofactors with the exception if HEME are handled by the OpenFF/Parsley force field (for example Parsley 1.2.1), while parameters for HEME are taken from Bryce Group.
The following preliminary classes have been added that enable optimizing protein-ligand complexes, with or without partial flexibility of the proteins, using the new
OEFF14SBParsleyComplexforce fields, among others:
A new preliminary class,
OEProteinLigandOptResults, has been added that represents results of a protein-ligand complex optimization.