| Autor: |
Huynh, Minh Hung, Minh Tho, Nguyen, Phuong-Thao, Tran, Vi Khanh, Truong, James, Chapman, Le Huu, Quynh Anh, Philippe, Derreumaux, Van V, Vu, Son Tung, Ngo |
| Rok vydání: |
2020 |
| Předmět: |
|
| Zdroj: |
Journal of chemical information and modeling. 60(3) |
| ISSN: |
1549-960X |
| Popis: |
There is experimental evidence that the astaxanthin, betanin, and epigallocatechin-3-gallate (EGCG) compounds slow down the aggregation kinetics and the toxicity of the amyloid-β (Aβ) peptide. How these inhibitors affect the self-assembly at the atomic level remains elusive. To address this issue, we have performed for each ligand atomistic replica exchange molecular dynamic (REMD) simulations in an explicit solvent of the Aβ |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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