Satoru G. Itoh and Hisashi Okumura
A new type of the Hamiltonian replica-exchange method was proposed for molecular dynamics and Monte Carlo simulations, referred to as the Coulomb replica-exchange method. In this method, electrostatic charge parameters are exchanged among replicas. This method was applied to a fragment of an amyloid-β peptide in an explicit water solvent. β-Helix, α-helix, 310-helix, β-hairpin, and β-sheet structures were obtained, and the conformational transition pathways among these structures from the free-energy landscape were deduced.