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Molecular-dynamics simulation of protein crystals: convergence of molecular properties of ubiquitin
Stocker, U. and Gunsteren, W. F. van  International Tables for Crystallography (2012). Vol. F, ch. 20.1, pp. 633-641 [ doi:10.1107/97809553602060000877 ]
... experimental values. Refinement procedures exist that use nuclear-Overhauser-effect (van Gunsteren et al., 1984; Kaptein et al., 1985), J-value (Torda et al., 1993) and chemical-shift (Harvey & van Gunsteren, 1993) restraints. In crystallography, X-ray intensities are ...

Water diffusion
Stocker, U. and Gunsteren, W. F. van  International Tables for Crystallography (2012). Vol. F, Section 20.1.3.7, p. 640 [ doi:10.1107/97809553602060000877 ]
... SPC water at 300K of 3.9 10-3nm2ps-1 (Smith & van Gunsteren, 1995), the root-mean-square position fluctuation for an average ... 400-2000ps (long-dashed line). References Smith, P. E. & van Gunsteren, W. F. (1995). Reaction field effects on ...
     [more results from section 20.1.3 in volume F]

Methods
Stocker, U. and Gunsteren, W. F. van  International Tables for Crystallography (2012). Vol. F, Section 20.1.2, pp. 633-634 [ doi:10.1107/97809553602060000877 ]
... water molecules, which were taken from an equilibrated water configuration (van Gunsteren et al., 1996). Initial velocities were assigned from a ... treated using twin range cutoff radii of 0.8 and 1.4nm (van Gunsteren & Berendsen, 1990). The pair list for non- ...

Introduction
Stocker, U. and Gunsteren, W. F. van  International Tables for Crystallography (2012). Vol. F, Section 20.1.1, p. 633 [ doi:10.1107/97809553602060000877 ]
... experimental values. Refinement procedures exist that use nuclear-Overhauser-effect (van Gunsteren et al., 1984; Kaptein et al., 1985), J-value (Torda et al., 1993) and chemical-shift (Harvey & van Gunsteren, 1993) restraints. In crystallography, X-ray intensities are ...

Conclusions
Stocker, U. and Gunsteren, W. F. van  International Tables for Crystallography (2012). Vol. F, Section 20.1.4, p. 640 [ doi:10.1107/97809553602060000877 ]
... conditions simulated. References International Tables for Crystallography (2012). Vol. F, ch. 20.1, p. 640 International Union of Crystallography 2012 | home ...

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