A united-residue force field for off-lattice protein-structure simulations. I. Functional forms and parameters of long-range side-chain interaction potentials from protein crystal data

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

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 430 KB
• Volume: 18
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(199705)18:7<849::aid-jcc1>3.0.co;2-r

✦ Synopsis

A two-stage procedure for the determination of a united-residue potential designed for protein simulations is outlined. In the first stage, the long-range and local-interaction energy terms of the total energy of a polypeptide chain are determined by analyzing protein᎐crystal data and averaging the Ž all-atom energy surfaces. In the second stage described in the accompanying . article , the relative weights of the energy terms are optimized so as to locate the native structures of selected test proteins as the lowest energy structures.