Root-mean-square deviation , analysis

With a small number of measurements, calculating valid error bars requires a more complex analysis than the one given in Section 4.3. The mean is calculated the same way, but instead of calculating the root-mean-squared deviation a, we calculate the variance s ... 

A root-mean-square deviation (RMSD) analysis of the amide backbone atoms is often a strong indicator of conformational changes of a protein in solution. An RMSD example is shown in Fig. 4, once again of G17(l-6) in DMSO. Periods of conformational stability are indicated by stretches in which the RMSD does... 

After completion of the calculations182 on poly(Gly-Pro-Pro), it was learned that Okuyama et al.187 had carried out a single-crystal X-ray structure analysis of (Pro—Pro—Gly)10. The calculated structure (Figure 25) is in agreement with theirs, with a root-mean-square deviation of 0.3 A for all (nonhydrogen) atoms, based on a comparison between the X-ray coordinates (kindly provided by Professor M. Kakudo) and the computed coordinates. 

Fig. 7 Biofiinctionalisation of different hydrogel materials (type A, B, C) amount of covalently attached RGD-peptides obtained by acid hydrolysis / HPLC analysis. Data are presented as mean root mean square deviation from n = 4...

One more parameter must be specified for each inter-atomic distance. This is i7kj ) the root mean square deviation of the distance from its mean value Rkj" , he. the width of distribution of the distance which arises as a result of thermal vibrations and any possible structural disorder. These parameters are analogs of the thermal displacement of atoms in single-crystal X-ray analysis. Like the latter, o kj" are the most uncertain RDF fitting parameters. When these are varied, one should keep in mind both their typical values obtained in specific RDF studies of the various reference compounds, of known structure, and some physically reasonable limitations. ... 

With the ITS 90, one achieves the ultimate in temperature precision. Thermal analysis is usually far from such precision. Root-mean-square deviations of +0.1 K are the typical goals. 

On the contrary, in 2012, the structure of enzyme cp283A7, a new variant of CALB, was simulated in both water and scCOi. Analysis of the root mean square deviation showed that structural variations of the enzyme in SCCO2 are more than those occurring in the aqueous solution therefore, dissolving the enzyme in SCCO2 imposes undesirable instability on its structure [143]. 

---