Interfacial atom pair analysis
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The relations of the binding free energies in a dataset of 69 protein complexes with the numbers of interfacial atom pairs, as well as with the atomic distances of the pairs, are analyzed. It is found that the interfacial main-chain atom pairs contribute more to the correlation than the interfacial side chain atom pairs do, and the polar atom pairs contribute more than the non-polar atom pairs do. Interfacial atom pairs with atomic distance in the range of 6–12 Å are the most important to explain the differences in binding free energies in the datasets.
Key wordsinterfacial atom pairs statistical potentials complementarity
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