Published in
Royal Society of Chemistry, RSC Advances, 32(12), p. 20829-20837, 2022
DOI: 10.1039/d2ra01478e
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Does the inclusion of electronic polarisability lead to a better modelling of peptide aggregation?
Journal article published in 2022 by
Batuhan Kav 
,
Birgit Strodel
,
Birgit Strodel
This paper is made freely available by the publisher.
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Abstract
Simulating the process of amyloid aggregation is a hard task. We test whether the inclusion of electronic polarisability as done in CHARMM-Drude improves the modelling of Aβ16–22 aggregation and find it does not. Reasons for the failure are given.