On the rigid-body motion of molecules in crystals

By V. Schomaker, K. Trueblood. 1968

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Citations in the corpus

Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix (2019, methodology): “ADP parameterizations include the translation/libration/screw (TLS) model for the movement of groups treated as rigid (Schomaker & Trueblood, 1968; Urzhumtsev et al., 2016; Afonine, Adams et al., 2018) as well as individual isotropic, anisotropic and grouped isotropic ADPs.”
TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++ (2018, methodology): “The work mentioned above and many other examples involving complex calculations, such as TLS (translation/ libration/screw) refinement (Schomaker & Trueblood, 1968) or the bond valence method (Brown, 1978), can be formulated using the computer algebra part of TOPAS without the need to embark on…”
From deep TLS validation to ensembles of atomic models built from elemental motions. II. Analysis of TLS refinement results by explicit interpretation (2018, methodology): “This allows different components of the T matrix to be distinguished: those owing to the proper vibrations and those owing to apparent shifts. by Schomaker & Trueblood (1968).”
PDB_REDO: constructive validation, more than just looking for errors (2012, methodology): “In our re-refinement we consistently used TLS models for anisotropic atom movement (Schomaker & Trueblood, 1968; Winn et al., 2001), which has only recently been made accessible to macromolecular crystallography, thus using the latest developments in refinement for all PDB entries.”
Modelling dynamics in protein crystal structures by ensemble refinement (2012, unknown): “Using one TLS group per protein molecule or domain, we iteratively fitted TLS parameters ( Schomaker and Trueblood, 1968 ; Winn et al., 2001 ) to the atomic B -factors of the protein atoms excluding atoms with large deviations in B -factor from the Table 1.”
Crystal structures (2004, unknown): “The TLS model was originally proposed for smallmolecule crystallography (Schomaker & Trueblood, 1968) and was incorporated into REFMAC5 almost ten years ago (Winn et al., 2001).”