MCPRO 2.0

MCPRO performs Monte Carlo statistical mechanics simulations of peptides, proteins, and nucleic acids in the gas phase or in solution; it was derived from BOSS, but makes extensive use of the concept of residues. The MC simulations can be performed in a periodic solvent box, in a solvent cluster, or in a dielectric continuum including the gas phase. Energy minimizations can also be performed with several optimizers including conjugate gradient. NMR constraints (NOE and torsion angle) can be added for NMR structure refinements via simulated annealing. Free energy changes can be computed via FEP calculations and have been used extensively for studying protein-ligand binding.