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United-residue force field for off-lattice protein-structure simulations: III. Origin of backbone hydrogen-bonding cooperativity in united-residue potentials

✍ Scribed by Liwo, A.; Ka?mierkiewicz, R.; Czaplewski, C.; Groth, M.; O?dziej, S.; Wawak, R. J.; Rackovsky, S.; Pincus, M. R.; Scheraga, H. A.

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 549 KB
Volume: 19
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199802)19:3<259::aid-jcc1>3.0.co;2-s

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✦ Synopsis

Based on the dipole model of peptide groups developed in our w Ž .x earlier work Liwo et al., Prot. Sci., 2, 1697 1993 , a cumulant expansion of the average free energy of the system of freely rotating peptide-group dipoles tethered to a fixed ␣-carbon trace is derived. A graphical approach is presented to find all nonvanishing terms in the cumulants. In particular, analytical Ž . expressions for three-and four-body correlation terms in the averaged interaction potential of united peptide groups are derived. These expressions are similar to the cooperative forces in hydrogen bonding introduced by Kolinski ẃ

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