Invariom modeling of disordered structures: case studies on a dipeptide, an amino acid, and cefaclor, a cephalosporin antibiotic

Abstract

Abstract Routines to facilitate the treatment of disorder in invariom modeling have been implemented in the open-source program MolecoolQt, a visualization program for charge-density work, and InvariomTool, a pre-processor program. Two published structures of an amino acid and a dipeptide and the new structure of cefaclor, a cephalosporin antibiotic, provide examples with increasing amounts of disorder, which can now be successfully modeled with invarioms. Like for ordered structures, these non-spherical scattering factors predicted by density functional theory significantly improve the structural model (figures of merit and standard deviations) also in these cases. Furthermore, they allow rapid calculation and comparison of the electrostatic potential and the molecular dipole moment for the different conformers present in the crystal structures.