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Article

Hydration Thermodynamics of the N-Terminal FAD Mutants of Amyloid-β.

Journal of chemical information and modeling - 25 Jan 2021

Aggarwal Leena, Biswas Parbati

Abstract excerpt

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...

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PMID: 33440932
DOI: 10.1021/acs.jcim.0c01286

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