Molecular dynamics simulations of Trp si
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Nathan C. Bingham; Natasha E. C. Smith; Timothy A. Cross; David D. Busath
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Article
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2003
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Wiley (John Wiley & Sons)
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English
β 338 KB
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Gramicidin A (gA) is prototypical peptide antibiotic and a model ion channel former. Configured in the solid-state NMR beta(6.5)-helix channel conformation, gA was subjected to 1-ns molecular dynamics (MD) gas phase simulations using the all-atom charmm22 force field to ascertain the conformational