Atomic mean square displacements in proteins by Molecular Dynamics: a case for analysis of variance

Risultato della ricerca: Other contribution

Abstract

Information on protein internal motions is usually obtained through the analysis of atomic mean-squaredisplacements, which are a measure of variability of the atomic positions distribution functions. We report a statistical approach toanalyze molecular dynamics data on these displacements that is based on probability distribution functions. Using a techniqueinspired by the analysis of variance, we compute unbiased, reliable mean-square displacements of the atoms and analyze themstatistically. We applied this procedure to characterize protein thermostability by comparing the results for a thermophilic enzymeand a mesophilic homolog. In agreement with previous experimental observations, our analysis suggests that the proteinssurface regions can play a role in the different thermal behavior.
Lingua originaleEnglish
Numero di pagine1
Stato di pubblicazionePublished - 2004

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