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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 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. The goal of the work in the present study is to parameterize physically reasonable functional forms of the potentials of mean force for side‐chain interactions. The potentials are of both radial and anisotropic type. Radial potentials include the Lennard‐Jones and the shifted Lennard‐Jones potential (with the shift parameter independent of orientation). To treat the angular dependence of side …