Conformational transition of Aβ42 inhibited by a mimetic peptide. A molecular modeling study using QM/MM calculations and QTAIM analysis
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- 作者：Exequiel E. Barrera Guisasola ; Lucas J. Gutié ; rrez ; Rodrigo E. Salcedo ; Francisco M. Garibotto ; Sebastiá ; n A. Andujar ; Ricardo D. Enriz ; Ana M. Rodrí ; guez ; amrodri@unsl.edu.ar" class="auth_mail" title="E-mail the corresponding author
- 关键词：Amyloid β-peptide ; Mimetic peptide inhibitor ; Molecular dynamics simulation ; MM&ndash ; GBSA analysis ; ONIOM&ndash ; QTAIM study
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：15 March 2016
- 年：2016
- 卷：1080
- 期：Complete
- 页码：56-65
- 全文大小：2572 K
文摘
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Inhibition of the conformational transition of Aβ42 by DZK mimetic peptide.
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Combined ONIOM–QTAIM analysis identifies relevant interactions between Aβ42 and DZK.
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DZK interacts with residues of the C-terminal region implicated in Aβ oligomerization.