Atomic mean-square displacements in proteins by molecular dynamics: A case for analysis of variance

Maragliano, L; Cottone, G; Cordone, L; Ciccotti, Giovanni

doi:10.1016/S0006-3495(04)74330-1

Information on protein internal motions is usually obtained through the analysis of atomic mean-square displacements, which are a measure of variability of the atomic positions distribution functions. We report a statistical approach to analyze molecular dynamics data on these displacements that is based on probability distribution functions. Using a technique inspired by the analysis of variance, we compute unbiased, reliable mean-square displacements of the atoms and analyze them statistically. We applied this procedure to characterize protein thermostability by comparing the results for a thermophilic enzyme and a mesophilic homolog. In agreement with previous experimental observations, our analysis suggests that the proteins surface regions can play a role in the different thermal behavior.

Atomic mean-square displacements in proteins by molecular dynamics: A case for analysis of variance / Maragliano, L; Cottone, G; Cordone, L; Ciccotti, Giovanni. - In: BIOPHYSICAL JOURNAL. - ISSN 0006-3495. - 86(2004), pp. 2765-2772. [10.1016/S0006-3495(04)74330-1]

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Titolo:	Atomic mean-square displacements in proteins by molecular dynamics: A case for analysis of variance
Autori:	MARAGLIANO L COTTONE G CORDONE L CICCOTTI, Giovanni mostra contributor esterni nascondi contributor esterni
Data di pubblicazione:	2004
Rivista:	BIOPHYSICAL JOURNAL
Citazione:	Atomic mean-square displacements in proteins by molecular dynamics: A case for analysis of variance / Maragliano, L; Cottone, G; Cordone, L; Ciccotti, Giovanni. - In: BIOPHYSICAL JOURNAL. - ISSN 0006-3495. - 86(2004), pp. 2765-2772. [10.1016/S0006-3495(04)74330-1]
Handle:	http://hdl.handle.net/11573/31662
Appartiene alla tipologia:	01a Articolo in rivista

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