A many-body term improves the accuracy of effective potentials based on protein coevolutionary data
Articolo
Data di Pubblicazione:
2015
Citazione:
A many-body term improves the accuracy of effective potentials based on protein coevolutionary data / A. Contini, G. Tiana. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 143:2(2015 Jul 14), pp. 025103.1-025103.7. [10.1063/1.4926665]
Abstract:
The study of correlated mutations in alignments of homologous proteins proved to be successful not only in the prediction of their native conformation but also in the development of a two-body effective potential between pairs of amino acids. In the present work, we extend the effective potential, introducing a many-body term based on the same theoretical framework, making use of a principle of maximum entropy. The extended potential performs better than the two-body one in predicting the energetic effect of 308 mutations in 14 proteins (including membrane proteins). The average value of the parameters of the many-body term correlates with the degree of hydrophobicity of the corresponding residues, suggesting that this term partly reflects the effect of the solvent.
Tipologia IRIS:
01 - Articolo su periodico
Elenco autori:
A. Contini, G. Tiana
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