On QM/MM and MO/MO cluster calculations of all-atom anisotropic displacement parameters for molecules in crystal structures

A computationally efficient method to calculate anisotropic displacement parameters (ADPs) by QM/MM or MO/MO cluster calculations is described. Calculated ADPs are used in place of experimentally refined ADPs in three examples and provide a significant improvement over the isotropic description.

DNA-protein complex structure prediction: ARCIMBOLDO structure solution with DNA-protein fragment subsets

SHELXLE - a GUI for SHELXL

Crystal-field effects in L-homoserine: multipoles versus quantum chemistry

Crystal-field effects in the non-standard amino acid L-homoserine were investigated. Benchmark results from periodic B3LYP calculations are well reproduced by point-charge models. Basis-set representations of the electron density show subtle features further away from the nuclei, which cannot be retrieved by the Hansen/Coppens multipole model.

Enhanced rigid-bond restraints

An extension is proposed to the rigid-bond description of atomic thermal motion in crystals.