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000909157 1001_ $$0P:(DE-Juel1)178946$$aKav, Batuhan$$b0
000909157 245__ $$aDoes the inclusion of electronic polarisability lead to a better modelling of peptide aggregation?
000909157 260__ $$aLondon$$bRSC Publishing$$c2022
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000909157 520__ $$aSimulating the process of amyloid aggregation with atomic detail is a challenging task for various reasons.One of them is that it is difficult to parametrise a force field such that all protein states ranging from thefolded through the unfolded to the aggregated state are represented with the same level of accuracy.Here, we test whether the consideration of electronic polarisability improves the description of thedifferent states of Ab16–22. Surprisingly, the CHARMM Drude polarisable force field is found to performworse than its unpolarisable counterpart CHARMM36m. Sources for this failure of the Drude model arediscussed.
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000909157 7001_ $$0P:(DE-Juel1)132024$$aStrodel, Birgit$$b1$$eCorresponding author
000909157 773__ $$0PERI:(DE-600)2623224-8$$a10.1039/D2RA01478E$$gVol. 12, no. 32, p. 20829 - 20837$$n32$$p20829 - 20837$$tRSC Advances$$v12$$x2046-2069$$y2022
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