Free Energy Perturbation Simulations Measure the Change in Binding Affinity of the Aβ25–35 Peptide to the Zwitterionic Bilayer Caused by Oxidation
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DOI: 10.1021/acs.jcim.5c02148
Abstract: We designed and employed a relative free energy perturbation (FEP) combined with replica exchange with solute tempering (REST) all-atom molecular dynamics to investigate how Met35 oxidation affects the free energy of binding of the Aβ25–35… read more here.
Keywords: met35 oxidation; free energy; energy perturbation; oxidation ... See more keywords