Efficient RMSD measures for the comparison of two molecular ensembles. Root-mean-square deviation.

@article{Brschweiler2003EfficientRM,
  title={Efficient RMSD measures for the comparison of two molecular ensembles. Root-mean-square deviation.},
  author={Rafael Br{\"u}schweiler},
  journal={Proteins},
  year={2003},
  volume={50 1},
  pages={26-34}
}
Quantitative measures are presented for comparing the conformations of two molecular ensembles. The measures are based on Kabsch's formula for the root-mean-square deviation (RMSD) and the covariance matrix of atomic positions of isotropically distributed ensembles (IDE). By using a Taylor series expansion, it is shown that the RMSD can be expressed solely… CONTINUE READING

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