Conformational Changes of the Wild-Type hIAPP and the S20P Mutant in Water Revealed by Molecular Dynamics Simulations

Abstract:

Conformational changes of wild-type (WT) hIAPP and the S20P mutant in explicit water are investigated using molecular dynamics. In the whole simulation, WT shows compacter structure and has more hydrogen-bond networks than S20P. The residues 14-18 in WT is always maintained as a helical structure which is stabilized by the hydrogen bond between Ser20 and NH group of His18, and the other regions in WT partially loosen from α-helix structures into the coil structures. The S20P mutant in a shortage of hydrogen-bond interaction unfolds faster than WT. This work provides insight into the specific conformation of IAPP which is associated with the generation of amyloid fibrils.

• Periodical: Advanced Materials Research (Volumes 396-398)
• Pages: 1554-1557
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.396-398.1554
• Online since: November 2011
• Authors: Mian Wang, Jian Yi Wang
• Keywords: IAPP, Molecular Dynamic Simulation, S20P Mutant, Wild Type

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