Simplified calculation of folding energies and residue coordination numbers in random heteropolymers

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Abstract

I develop a formalism for calculating effective pair and higher-order interactions between residues in random heteropolymers that approximately predict the folding enthalpy and the coordination numbers of individual residues. In a simple model heteropolymer with additive couplings between residues, the folding enthalpy is written in terms of two-, three-, and four-body interactions between residues. The coordination numbers are expressed in terms of interactions between up to three residues. Application to a [Formula Presented] square model shows that the folding enthalpy is obtained to an accuracy of better than 1%. The coordination numbers are obtained with a rms error of 1.2 neighbors.

Original languageEnglish
Pages (from-to)5995-6000
Number of pages6
JournalPhysical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume59
Issue number5
DOIs
StatePublished - 1999

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