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- W2005901286 abstract "The one-step perturbation technique is used to predict the folding equilibria for 16 peptides with different stereochemical side-chain substitutions through one or two long-time simulations, one of an unphysical reference state and another of one of the 16 peptides for which many folding events can be sampled. The accuracy of the one-step perturbation results was investigated by comparing to results available from long-time MD simulations of particular peptides. Their folding free energies were reproduced within statistical accuracy. The one-step perturbation results show that an axial substitution at either the Cα or the Cβ position destabilizes the 314-helical conformation of the hepta-β-peptide, which is consistent with data inferred from experimental CD spectra. The methodology reduces the number of required separate simulations by an order of magnitude." @default.
- W2005901286 created "2016-06-24" @default.
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- W2005901286 date "2010-01-01" @default.
- W2005901286 modified "2023-10-16" @default.
- W2005901286 title "Using one-step perturbation to predict the folding equilibrium of differently stereochemically substituted β-peptides" @default.
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- W2005901286 doi "https://doi.org/10.1039/c0cp00833h" @default.
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