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- W2022269912 abstract "Abstract Molecular dynamics simulations have been performed for the 104–117 α-helical fragment of apoliprotein A–I using the CHARMM22 force field and the N amd simulation engine. Simulation (50 ns in explicit water) resulted in significant appearance of π-helix conformation, which was totally diminished when the CMAP correction of the CHARMM force field was applied. This is consistent with other similar studies which suggest that the observation of π-helix in peptide conformation was force field biased rather actually existed. This study suggests that the 104–117 fragment of apoliprotein A–I has a stable α-helical conformation in water." @default.
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- W2022269912 date "2008-08-01" @default.
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- W2022269912 title "Molecular dynamics simulations of an apoliprotein A–I derived peptide in explicit water" @default.
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- W2022269912 doi "https://doi.org/10.1016/j.cplett.2008.07.007" @default.
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