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Rat IAPP (rIAPP) differs from hIAPP by only six amino acids yet has a reduced tendency to aggregate or form fibrils. The structures of the monomeric forms of IAPP are difficult to characterize due to their intrinsically disordered nature. Molecular dynamics simulations can provide a detailed characterization of the monomeric forms of rIAPP and hIAPP in near\u2010physiological conditions. In this work, the conformational landscapes of rIAPP and hIAPP as a function of secondary structure content were predicted using well\u2010tempered bias exchange metadynamics simulations. Several combinations of commonly used biomolecular force fields and water models were tested. The predicted conformational preferences of both rIAPP and hIAPP are typical of IDPs, exhibiting dominant random coil structures but showing a low propensity for transient \u03b1\u2010helical conformations. Predicted nuclear magnetic resonance C\u03b1 chemical shifts reveal different preferences with each force field towards certain conformations, with AMBERff99SBnmr2\/TIP4Pd showing the best agreement with the experiment. Comparisons of secondary structure content demonstrate residue\u2010specific differences between hIAPP and rIAPP that may reflect their different aggregation propensities.<\/jats:p>","DOI":"10.1002\/prot.26432","type":"journal-article","created":{"date-parts":[[2022,9,27]],"date-time":"2022-09-27T00:54:48Z","timestamp":1664240088000},"page":"338-353","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Influence of force field choice on the conformational landscape of rat and human islet amyloid polypeptide"],"prefix":"10.1002","volume":"91","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3284-6292","authenticated-orcid":false,"given":"Sandra J.","family":"Moore","sequence":"first","affiliation":[{"name":"Curtin Medical School, Curtin Health Innovation Research Institute, Curtin Institute for Computation Curtin University  Perth Western Australia 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