Abstract
A new and very simple representation of protein conformations has been used together with energy minimisation and thermalisation to simulate protein folding. Under certain conditions, the method succeeds in ‘renaturing’ bovine pancreatic trypsin inhibitor from an open-chain conformation into a folded conformation close to that of the native molecule.
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Levitt, M., Warshel, A. Computer simulation of protein folding. Nature 253, 694–698 (1975). https://doi.org/10.1038/253694a0
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DOI: https://doi.org/10.1038/253694a0
