title: Microcanonical replica exchange molecular dynamics simulation of proteins.
abstract: We present microcanonical replica exchange molecular dynamics simulations as an alternative to canonical ones. Its advantage is the easily tunable high acceptance rate for replica exchange. We present the theory, comment on its actual implementation, and demonstrate its application for a common test case, the trp-cage protein.
authors.affiliation: Department of Physics, Michigan Technological University, Houghton, Michigan 49931, USA. pkar@mtu.edu
authors.forename: Parimal
authors.initials: P
authors.lastname: Kar
authors.forename: Walter
authors.initials: W
authors.lastname: Nadler
authors.forename: Ulrich H E
authors.initials: UH
authors.lastname: Hansmann
mesh_terms: D001703:Biophysics / Q000379:methods*; D019295:Computational Biology / Q000379:methods; D003198:Computer Simulation; D007700:Kinetics; D015233:Models, Statistical; D009010:Monte Carlo Method; D017510:Protein Folding; D017434:Protein Structure, Tertiary; D011506:Proteins / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry
chemical_list: D011506:Proteins; D012997:Solvents