Anisotropic displacement parameters for molecular crystals from periodic HF and DFT calculations

Microseed matrix screening: a modified version

Inhibition by dTTP of the bifunctional dCTP deaminase:dUTPase from Mycobacterium tuberculosis

Structure and mechanism of rhamnogalacturonan lyases

Structure of a member of glycoside hydrolase family 61: are these true glycoside hydrolases?

Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results

Recent procedures for estimating anisotropic displacement parameters for H atoms are shown to be capable of giving excellent results for several benchmark systems. A revised and extended library of internal H-atom mean-square displacements is derived for use with Madsen's SHADE web server, resulting in improved agreement with benchmark results. The SHADE web server is recommended as a routine procedure for deriving estimates of H-atom anisotropic displacement parameters suitable for use in charge-density studies on molecular crystals.