Satoru G. Itoh and Hisashi Okumura
A new type of the Hamiltonian replicaexchange method was proposed for molecular dynamics and Monte Carlo simulations, referred to as the Coulomb replicaexchange 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.