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

Journal Article · Sat May 01 04:00:00 EDT 1999 · Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

DOI:https://doi.org/10.1103/PhysRevE.59.5995· OSTI ID:338696

Carlsson, A E ^[1]

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1. Department of Physics, CB 1105, Washington University, St. Louis, Missouri 63130 (United States)

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 6{times}6 square model shows that the folding enthalpy is obtained to an accuracy of better than 1{percent}. The coordination numbers are obtained with a rms error of 1.2 neighbors. {copyright} {ital 1999} {ital The American Physical Society}

• OSTI ID: 338696
• Journal Information: Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, Journal Name: Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics Journal Issue: 5 Vol. 59; ISSN PLEEE8; ISSN 1063-651X
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
AMINO ACID SEQUENCE
CONFORMATIONAL CHANGES
COORDINATION NUMBER
ENTHALPY
POLYMERS
PROTEINS