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A united-residue force field for off-lattice protein-structure simulations. II. Parameterization of short-range interactions and determination of weights of energy terms by Z-score optimization

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

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
289 KB
Volume
18
Category
Article
ISSN
0192-8651

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✦ Synopsis

Continuing our work on the determination of an off-lattice united-residue force field for protein-structure simulations, we determined and parameterized appropriate functional forms for the local-interaction terms, Ž . corresponding to the rotation about the virtual bonds U , the bending of

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A united-residue force field for off-lat
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
✍ Liwo, A.; O?dziej, S.; Pincus, M. R.; Wawak, R. J.; Rackovsky, S.; Scheraga, H. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 430 KB 👁 1 views

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