Relative melting temperatures of RNase HI mutant proteins from MD simulation/free energy calculations

The melting temperatures of three RNase HI mutants were determined from molecular dynamics (MD) simulation/free energy calculations. MD simulations and free energy calculations were carried out for the protein in water with all degrees of freedom and long-range Coulomb interactions included. The predicted melting temperatures were in good agreement with experimental values without the need of any adjustable parameters.