Non-rigid-body thermal-motion analysis

By J. Dunitz, D. White. 1973

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Towards automated crystallographic structure refinement with phenix.refine (2012, methodology): “An atomic displacement parameter (ADP) or B factor is a superposition of a number of nested contributions (Dunitz & White, 1973; Prince & Finger, 1973; Sheriff & Hendrickson, 1987; Winn et al., 2001) that describe relatively small motions (within the validity of harmonic approximations), such as…”
From deep TLS validation to ensembles of atomic models built from elemental motions. II. Analysis of TLS refinement results by explicit interpretation (2018, methodology): “Other metrics can also be used (Dunitz & White, 1973; Zucker et al., 2010).”
Use of TLS parameters to model anisotropic displacements in macromolecular refinement. (2001, methodology): “For small molecules, the approach introduced by Dunitz & White (1973) is usually used, whereby one also determines the mean-square amplitudes of a number of speciﬁcally identiﬁed internal torsions.”