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• W2014606421 abstract "We compare the structures and energies of β-strands, α-helices, and 310-helices for capped polyalanines, acetyl(ala)NNH2, for values of N from 2 to 18, using completely optimized mixed DFT/AM1 calculations. Non-pairwise additive cooperativity is manifest from the variation of the relative energies, helical strain, dipole moments, and H-bond lengths of both types of helices, but especially for the α-helices. While the gas-phase 310-helices are more stable for small polyalanines, largely due to the additional H-bond, the α-helices become relatively more stable as the polyalanines increase in size." @default.
• W2014606421 created "2016-06-24" @default.
• W2014606421 creator A5005803569 @default.
• W2014606421 creator A5041166119 @default.
• W2014606421 date "2004-10-06" @default.
• W2014606421 modified "2023-09-28" @default.
• W2014606421 title "Comparison of Fully Optimized α- and 3₁₀-Helices with Extended β-Strands. An ONIOM Density Functional Theory Study" @default.
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• W2014606421 doi "https://doi.org/10.1021/ja048831i" @default.
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