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• W1995183281 abstract "Synthetic β-peptide oligomers have been shown to form stable folded structures analogous to those encountered in naturally occurring proteins. Literature studies have speculated that the conformational stability of β-peptides is greater than that of α-peptides. Direct measurements of that stability, however, are not available. Molecular simulations are used in this work to quantify the mechanical stability of four helical β-peptides. This is achieved by subjecting the molecules to tension. The potential of mean force associated with the resulting unfolding process is determined using both an implicit and an explicit solvent model. It is found that all four molecules exhibit a highly stable helical structure. It is also found that the energetic contributions to the potential of mean force do not change appreciably when the molecules are stretched in explicit water. In contrast, the entropic contributions decrease significantly. As the peptides unfold, a loss of intramolecular energy is compensated by the formation of additional water-peptide hydrogen bonds. These entropic effects lead in some cases to a loss of stability upon cooling the peptides, a phenomenon akin to the cold denaturing of some proteins. While the location of the free energy minimum and the structural helicity of the peptides are comparable in the implicit-solvent and explicit-water cases, it is found that, in general, the helical structure of the molecules is more stable in the implicit solvent model than in explicit water." @default.
• W1995183281 created "2016-06-24" @default.
• W1995183281 creator A5014198121 @default.
• W1995183281 creator A5022661265 @default.
• W1995183281 creator A5023192029 @default.
• W1995183281 creator A5048698394 @default.
• W1995183281 date "2008-10-01" @default.
• W1995183281 modified "2023-09-29" @default.
• W1995183281 title "Mechanical Stability of Helical β-Peptides and a Comparison of Explicit and Implicit Solvent Models" @default.
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• W1995183281 doi "https://doi.org/10.1529/biophysj.108.134833" @default.
• W1995183281 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/2547455" @default.
• W1995183281 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18621835" @default.
• W1995183281 hasPublicationYear "2008" @default.
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