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Microsecond molecular dynamics simulation of Aβ(42) and identification of a novel dual inhibitor of Aβ(42) aggregation and BACE1 activity
AIM: To study the conformational changes of Aβ(42) and discover novel inhibitors of both Aβ(42) aggregation and β-secretase (BACE1). METHODS: A molecular dynamics (MD) simulation at a microsecond level was performed to explore stable conformations of Aβ(42) monomer in aqueous solution. Subsequently,...
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| Principais autores: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4003156/ https://ncbi.nlm.nih.gov/pubmed/23770985 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/aps.2013.55 |
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