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.

MARAGLIANO, L., COTTONE, G., CORDONE, L., CICCOTTI, G. (2004). Atomic mean square displacements in proteins by Molecular Dynamics: a case for analysis of variance [Altro].

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

COTTONE, Grazia;CORDONE, Lorenzo;
2004-01-01

Abstract

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.
2004
MARAGLIANO, L., COTTONE, G., CORDONE, L., CICCOTTI, G. (2004). Atomic mean square displacements in proteins by Molecular Dynamics: a case for analysis of variance [Altro].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10447/28053
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