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• W2805431331 abstract "The residue E22 plays a critical role in the aggregation process of Amyloid beta (Aβ) peptides. The effect of E22Q mutant on the shapes of the solvated Aβ11-40 trimer is clarified using a replica exchange molecular dynamics (REMD) simulation employing ∼20.6 μs of MD simulations with 48 disparate replicas. The increase of intramolecular polar contacts and salt bridge between the residue D23 to residues (24-29) was observed. The residual secondary structure of the mutated trimer is shifted in a similar way to the picture observed in previous investigations of F19W mutant. The free energy surface (FES) of the mutated E22Q system has a fewer number of minima in comparison with the wild-type trimer. The optimized shapes of the mutated E22Q form a significant increase in beta structure (47%) and serious decrease in coil content (46%) compared with the wild-type (of 36 and 56%, respectively). The binding affinity of constituting chains to the rest is of -43.7 ± 6.5 kcal/mol, implying that the representative structure of E22Q is more stable than the wild-type one. Furthermore, the E22Q mutant increases the size of stable structures due to larger collision cross section (CCS) and solvent accessible area (SASA). The observed results may enhance the Aβ inhibition throughout the contribution to the knowledge of the Aβ oligomerization/aggregation." @default.
• W2805431331 created "2018-06-13" @default.
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• W2805431331 creator A5081537039 @default.
• W2805431331 date "2018-08-01" @default.
• W2805431331 modified "2023-09-25" @default.
• W2805431331 title "The influences of E22Q mutant on solvated 3Aβ 11-40 peptide: A REMD study" @default.
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• W2805431331 doi "https://doi.org/10.1016/j.jmgm.2018.06.002" @default.
• W2805431331 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29902674" @default.
• W2805431331 hasPublicationYear "2018" @default.
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