Modification and optimization of the united-residue (UNRES) potential energy function for canonical simulations. I. Temperature dependence of the effective energy function and test of the optimization method with single training proteins

Study is presented on the modification and parametrization of the united-residue (UNRES) force field for energy-based protein structure prediction and protein folding simulations. Result demonstrates that it is possible to optimize the UNRES force field for canonical simulations using a protein of any type of secondary structure.