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- W3119686100 abstract "The hydration thermodynamics of amyloid-β (Aβ) and its pathogenic familial Alzheimer's disease (FAD) mutants such as A2V, Taiwan (D7H), Tottori (D7N), and English (H6R) and the protective A2T mutant is investigated by a combination of all-atom, explicit water molecular dynamics (MD) simulations and the three-dimensional reference interaction site model (3D-RISM) theory. The change in the hydration free energy on mutation is decomposed into the energetic and entropic components, which comprise electrostatic and nonelectrostatic contributions. An increase in the hydration free energy is observed for A2V, D7H, D7N, and H6R mutations that increase the aggregation propensity of Aβ and lead to an early onset of Alzheimer's disease, while a reverse trend is noted for the protective A2T mutation. An antiphase correlation is found between the change in the hydration energy and the internal energy of Aβ upon mutation. A residue-wise decomposition analysis shows that the change in the hydration free energy of Aβ on mutation is primarily due to the hydration/dehydration of the side-chain atoms of the negatively charged residues. The decrease in the hydration of the negatively charged residues on mutation may decrease the solubility of the mutant, which increases the observed aggregation propensity of the FAD mutants. Results obtained from the theory show an excellent match with the experimentally reported data." @default.
- W3119686100 created "2021-01-18" @default.
- W3119686100 creator A5010392307 @default.
- W3119686100 creator A5012583669 @default.
- W3119686100 date "2021-01-14" @default.
- W3119686100 modified "2023-09-27" @default.
- W3119686100 title "Hydration Thermodynamics of the N-Terminal FAD Mutants of Amyloid-β" @default.
- W3119686100 cites W1964273058 @default.
- W3119686100 cites W1968280815 @default.
- W3119686100 cites W1973521187 @default.
- W3119686100 cites W1974547595 @default.
- W3119686100 cites W1975580333 @default.
- W3119686100 cites W1981458288 @default.
- W3119686100 cites W1987161922 @default.
- W3119686100 cites W1992116441 @default.
- W3119686100 cites W1996088267 @default.
- W3119686100 cites W1996936646 @default.
- W3119686100 cites W2000702472 @default.
- W3119686100 cites W2002431986 @default.
- W3119686100 cites W2005936046 @default.
- W3119686100 cites W2007452453 @default.
- W3119686100 cites W2008020638 @default.
- W3119686100 cites W2016333334 @default.
- W3119686100 cites W2016412681 @default.
- W3119686100 cites W2029667189 @default.
- W3119686100 cites W2029695041 @default.
- W3119686100 cites W2032184521 @default.
- W3119686100 cites W2035165231 @default.
- W3119686100 cites W2035266068 @default.
- W3119686100 cites W2035374663 @default.
- W3119686100 cites W2035963355 @default.
- W3119686100 cites W2036606015 @default.
- W3119686100 cites W2037001270 @default.
- W3119686100 cites W2037159954 @default.
- W3119686100 cites W2037176511 @default.
- W3119686100 cites W2037954706 @default.
- W3119686100 cites W2042602228 @default.
- W3119686100 cites W2042744707 @default.
- W3119686100 cites W2047730466 @default.
- W3119686100 cites W2049475242 @default.
- W3119686100 cites W2055149645 @default.
- W3119686100 cites W2056269622 @default.
- W3119686100 cites W2057871179 @default.
- W3119686100 cites W2063272219 @default.
- W3119686100 cites W2067174909 @default.
- W3119686100 cites W2071242009 @default.
- W3119686100 cites W2072935884 @default.
- W3119686100 cites W2074700332 @default.
- W3119686100 cites W2076063919 @default.
- W3119686100 cites W2076309706 @default.
- W3119686100 cites W2076453964 @default.
- W3119686100 cites W2076468390 @default.
- W3119686100 cites W2079280953 @default.
- W3119686100 cites W2088175880 @default.
- W3119686100 cites W2089507369 @default.
- W3119686100 cites W2094754077 @default.
- W3119686100 cites W2101198372 @default.
- W3119686100 cites W2106140689 @default.
- W3119686100 cites W2107198641 @default.
- W3119686100 cites W2113440988 @default.
- W3119686100 cites W2124929769 @default.
- W3119686100 cites W2130886971 @default.
- W3119686100 cites W2137499018 @default.
- W3119686100 cites W2139818289 @default.
- W3119686100 cites W2141984612 @default.
- W3119686100 cites W2143598945 @default.
- W3119686100 cites W2145780189 @default.
- W3119686100 cites W2147778596 @default.
- W3119686100 cites W2154755614 @default.
- W3119686100 cites W2161605421 @default.
- W3119686100 cites W2162222999 @default.
- W3119686100 cites W2166848357 @default.
- W3119686100 cites W2177655263 @default.
- W3119686100 cites W2240761048 @default.
- W3119686100 cites W2320975066 @default.
- W3119686100 cites W2323597551 @default.
- W3119686100 cites W2331940192 @default.
- W3119686100 cites W2332712348 @default.
- W3119686100 cites W2378074933 @default.
- W3119686100 cites W2472018069 @default.
- W3119686100 cites W2562774211 @default.
- W3119686100 cites W2588016448 @default.
- W3119686100 cites W2593828858 @default.
- W3119686100 cites W2619949586 @default.
- W3119686100 cites W2770289873 @default.
- W3119686100 cites W2950669909 @default.
- W3119686100 cites W3013565341 @default.
- W3119686100 cites W3023278961 @default.
- W3119686100 doi "https://doi.org/10.1021/acs.jcim.0c01286" @default.
- W3119686100 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33440932" @default.
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