From deep TLS validation to ensembles of atomic models built from elemental motions.

ABSTRACT: The translation-libration-screw model first introduced by Cruickshank, Schomaker and Trueblood describes the concerted motions of atomic groups. Using TLS models can improve the agreement between calculated and experimental diffraction data. Because the T, L and S matrices describe a combination of atomic vibrations and librations, TLS models can also potentially shed light on molecular mechanisms involving correlated motions. However, this use of TLS models in mechanistic studies is hampered by the difficulties in translating the results of refinement into molecular movement or a structural ensemble. To convert the matrices into a constituent molecular movement, the matrix elements must satisfy several conditions. Refining the T, L and S matrix elements as independent parameters without t

SUBMITTER: Urzhumtsev A 

PROVIDER: S-EPMC4528800 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature