Chun Wu

TL;DR: A third‐generation point‐charge all‐atom force field for proteins is developed and initial tests on peptides demonstrated a high‐degree of similarity between the calculated and the statistically measured Ramanchandran maps for both Ace‐Gly‐nme and Ace‐Ala‐Nme di‐peptides.

TL;DR: A comprehensive picture of the kinetics and thermodynamics of HP35 folding emerges when the results from replica exchange and conventional molecular dynamics simulations are combined.

TL;DR: This paper presents the first experimental evidence of a significant population of beta-hairpin conformers for the IAPP peptide, consistent with a previous suggestion in the literature that beta-sheet-rich oligomers are assembled from orderedbeta-hairpins rather than from coiled structures.

TL;DR: The experiments reveal that the human IAPP dimers are more extended than those formed by rat IAPP and likely descend from extended monomers, which is consistent with existing experimental data on the self-interaction pattern of hIAPP, mutation effects, and inhibition effects of the N-methylation in the mutation region.

TL;DR: This review focuses on a computational approach that exploits the common features of aggregation to simplify or 'coarse-grain' the representation of the protein.