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Anharmonicity, mode-coupling and entropy in a fluctuating native protein

A Kabakçıoğlu1, D Yuret2, M Gür2 and B Erman2

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We develop a general framework for the analysis of residue fluctuations that simultaneously incorporates anharmonicity and mode-coupling in a unified formalism. We show that both deviations from the Gaussian model are important for modeling the multidimensional energy landscape of the protein Crambin (1EJG) in the vicinity of its native state. The effect of anharmonicity and mode-coupling on the fluctuational entropy is in the order of a few percent.


PACS

87.14.E- Proteins

87.15.H- Dynamics of biomolecules

87.15.Ya Fluctuations

02.50.-r Probability theory, stochastic processes, and statistics

Subjects

Computational physics

Biological physics

Dates

Issue 4 (December 2010)

Received 1 June 2010, accepted for publication 28 September 2010

Published 26 October 2010

 
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