Erratum to: ‘Molecular dynamics simulations of an apoliprotein A-I derived peptide in explicit water’ [Chem. Phys. Lett. 461 (2008) 294

Abstract

Molecular dynamics simulations have been performed for the 104–117 a-helical fragment of apoliprotein A–I using the CHARMM22 force field and the NAMD simulation engine. Simulation (50 ns in explicit water) resulted in significant appearance of p-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 p-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 a-helical conformation in water. 2008 Elsevier B.V. All rights reserved.