Simplified calculation of folding energies and residue coordination numbers in random heteropolymers.
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 6x6 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.
Carlsson
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AE
Department of Physics, CB 1105, Washington University, St. Louis, Missouri 63130, USA.
D001704:Biopolymers / Q000737:chemistry*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D008956:Models, Chemical; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry; D013816:Thermodynamics
D001704:Biopolymers; D011506:Proteins