Is the Conformational Ensemble of Alzheimer’s Aβ10-40 Peptide Force Field Dependent?
Fig 7
Comparison of in silico and experimental structural data.
(a) Distributions of 3JHNHα-coupling constants, Jcomp(i), computed for Aβ10-40 peptide using Pardi et al coefficients for Karplus equation [51] and REMD sampling generated with five force fields. Superimposed are experimental 3JHNHα-coupling constants, Jexp(i) (black lines with circles) measured by Roche et al [18]. This combination of Karplus equation coefficients and experimental data provides the best agreement between Jcomp(i) and Jexp(i). Only amino acids with experimentally available data are considered. (b) Distributions of RDC constants computed for Aβ10-40 peptide using PALES program [55] and REMD sampling generated with five force fields. Superimposed are experimental RDC constants (black lines with circles) measured by Wang and coworkers [54].