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Radius of Gyration Restraints

A pseudopotential for the radius of gyration allows a restraint for the overall size of a group of atoms. The radius of gyration is defined as

$\begin{displaymath} \ensuremath{R_{\mbox{\scriptsize {gyr}}}}= \left[ <(r-<r>)^2> \right]^{1/2}, \end{displaymath}$

(26.1)

where

is atom position, and $<\cdot>$ denotes average over all atoms.

The expected value for this quantity has been emprically determined to be

$\begin{displaymath} \ensuremath{R_{\mbox{\scriptsize {gyr}}}}= 2.2 \ensuremath{N_{\mbox{\scriptsize {res}}}}^{0.38}, \end{displaymath}$

(26.2)

where $\ensuremath{N_{\mbox{\scriptsize {res}}}}$ is the number of residues in a compact globular region. In the case of elongated structures, residues can be selected in regional groupings for this restraint. The reference is Kuszewski, Gronenborn, and Clore (1999).

Subsections

Syntax

Xplor-NIH 2025-03-21