Mechanistic Insights into Cross-β Sheet Formation in the HIV-Associated Amyloidogenic Peptide PAP248-286 from Unbiased All-Atom Molecular Dynamics Simulation
Nikhil Agrawal, Emilio Parisini
The paper uses molecular dynamics simulations to study the formation of cross-β sheets in the HIV-associated peptide PAP248-286, identifying key residues and thermodynamic properties of dimerization.