Table 3 Residue classification criteria based on the MD spectral density data

From: Mechanistic insight into the dynamics of Mur ligase through a comprehensive timescale-specific approach

Criteria for the classification of the residues (Res) based on the MD spectral density data

Results based on the experimental data to be compared to the MD results

\(({d}_{1,{Res}} < 0){{{{\rm{and}}}}}({d}_{2,{Res}} > 0)\)

G1

\(\left({d}_{1,{Res}} > 0\right){{{{\rm{and}}}}}({d}_{2,{Res}} < 0)\)

G2

\(({d}_{3,{Res}} < 0){{{{\rm{and}}}}}({d}_{4,{Res}} > 0)\)

G4

\(\left({d}_{3,{Res}} > 0\right){{{{\rm{and}}}}}({d}_{4,{Res}} < 0)\)

G5

\({d}_{1,{Res}} > 0\)

CPMG-RD

  1. Comparison with the experimentally determined G1, G2, G4 and G5 and CPMG-RD groups. The differences d1,Res, d2,Res, d3,Res and d4,Res result from Eq. (13)
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