Synergistic approach to improve “alchemical” free energy calculation in rugged energy surface
Synergistic approach to improve “alchemical” free energy calculation in rugged energy surface
A novel overlap histogramming method based on Dual-Topology Hamiltonian-Replica-Exchange simulation technique is presented to efficiently calculate relative free energy difference in rough energy landscape, in which multiple conformers coexist and are separated by large energy barriers. The proposed method is based on the realization that both DT-HERM exchange efficiency and …