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Publication

Title:Conformational dynamics of human IAPP monomers
Authors:Murphy R.D., Conlon J., Mansoor T., Luca S., Vaiana S.M. and Buchete N.-V., 2012
Abstract: We study the conformational dynamics of the human Islet Amyloid Polypeptide (hIAPP) molecule – a 37 residue-long peptide associated to type 2 diabetes – using molecular dynamics (MD) simulations. We identify partially structured conformational states of the hIAPP monomer, categorized by both end-to-end distance and secondary structure, as suggested by previous experimental and computational studies. The MD trajectories of hIAPP are analyzed using data-driven methods, in particular principal component analysis, in order to identify preferred conformational states of the amylin monomer and to discuss their relative stability as compared to corresponding states in the amylin dimer. These potential hIAPP conformational states could be further tested and described experimentally, or in conjunction with modern computational analysis tools such as Markov state-based methods for extracting kinetics and thermodynamics from atomistic MD trajectories.
ICHEC Project:Conformational and Kinetic Properties of Amyloid-Forming Amylin (IAPP) Peptides
Publication:Biophysical Chemistry (2012) 167:1-7
URL: http://dx.doi.org/10.1016/j.bpc.2012.03.010
Keywords: Human Islet Amyloid Polypeptide (hIAPP); Molecular dynamics; Type 2 diabetes; Conformational analysis; Data-driven kinetic analysis
Status: Published

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