| 摘要 |
A computer-implemented method for creating all-atom, real-space protein conformers. The method involves constructing a backbone structure of alpha-carbons of a protein from the amino acid sequence of the protein by adding and removing carbon atoms through chain elongation and backtracking. An atom is positioned based on a predicted two-dimensional space, and backtracking removes an atom if it is closer to its neighbour than allowed by van der Waals radii. The method also involves positioning beta carbons, C, N, and O atoms to provide favourable bond lengths and bond angles, and positioning sidechain rotamers.
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