Quantitative prediction of amyloid fibril growth of short peptides from simulations: calculating association constants to dissect side chain importance |
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Authors: | Wolf Maarten G Jongejan Jaap A Laman Jon D de Leeuw Simon W |
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Affiliation: | Delft University of Technology, Julianalaan 136, 2628 BL Delft, The Netherlands. m.g.wolf@tudelft.nl |
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Abstract: | Quantitative prediction of the fibril growth properties of different peptides is conducted with a molecular dynamics approach. Association constants of small peptides used as a model for amyloid formation are calculated, and the results show very good agreement with experiments. Also the free-energy differences associated with two important interactions that characterize fibril growth, namely cross-beta-sheet and lateral interactions, are obtained. These two interactions show different dependencies on the physicochemical properties of the side chains, explaining the variation in fibril morphologies between different peptides. |
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