International Tables for Crystallography

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International Tables for Crystallography (2006). Vol. F, Figure 20.1.3.6
Molecular-dynamics simulation of protein crystals: convergence of molecular properties of ubiquitin
U. Stocker and W. F. van Gunsteren. International Tables for Crystallography (2012). Vol. F, ch. 20.1, pp. 633-641  [ doi:10.1107/97809553602060000877 ]

Abstract

A unit cell of ubiquitin was simulated for 2 ns using molecular dynamics to investigate the degree of convergence of different molecular properties in crystals. Energies, deviation from the experimentally derived crystal structure, atomic positional fluctuations and dihedral-angle fluctuations were analysed. Most of the properties examined are converged after 2 ns. The atomic positional deviation from the X-ray structure had not converged within 2 ns.


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.