ArticleThe journal of physical chemistry. B2011
Aggregation of capped hexaglycine strands into hydrogen-bonding motifs representative of pleated and rippled β-sheets, collagen, and polyglycine I and II crystal structures. A density functional theory study.
Article in The journal of physical chemistry. B, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- GGC repeat expansions within new open reading frames are translated into toxic polyglycine proteins in oculopharyngodistal myopathy.Nature genetics · 2026Article
- Hydrogen bonding patterns and cooperativity in polyproline II helical bundles.Communications chemistry · 2024Article
- Article
- Capping amyloid β-sheets of the tau-amyloid structure VQIVYK with hexapeptides designed to arrest growth. An ONIOM and density functional theory study.The journal of physical chemistry. B · 2014Article
- The interactions of phenylalanines in β-sheet-like structures from molecular orbital calculations using density functional theory (DFT), MP2, and CCSD(T) methods.The Journal of chemical physics · 2013Article
- The folding of acetyl(Ala)28NH2 and acetyl(Ala)40NH2 extended strand peptides into antiparallel β-sheets. A density functional theory study of β-sheets with β-turns.The journal of physical chemistry. B · 2012Article
- Comparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives.The Journal of chemical physics · 2012Article
- Aqueous solvation of polyalanine α-helices with specific water molecules and with the CPCM and SM5.2 aqueous continuum models using density functional theory.The journal of physical chemistry. B · 2012Article
- Comparison of β-sheets of capped polyalanine with those of the tau-amyloid structures VQIVYK and VQIINK. A density functional theory study.The journal of physical chemistry. B · 2011Article
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3 authors.
Funding
Abstract
We compare the energies and enthalpies of inter-action of three- and seven-stranded capped polyglycine aggregates in both the pleated and rippled antiparallel and parallel β-sheet structures as well as the collagenic (three-strand) or polyglycine II-like (seven-strand) forms using density functional theory at the B3LYP/D95(d,p) level. We present the overall interaction energies as broken down into pure H-bonding between the strands at the geometries they assume in the aggregates and the distortion energies required to achieve those geometries starting from the fully relaxed single strands. While the antiparallel sheets represent the most stable structures for both the three- and seven-strand structures, the pure H-bonding interactions are the smallest for these structures. The overall interaction energies are dominated by the energy required to distort the relaxed polyglycine strands rather than the H-bonding energies. The antiparallel β-sheet constrained to C(s) symmetry has a lower enthalpy, but higher energy, of interaction than the fully optimized structure.
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