ABSTRACT
Monte Carlo molecular modeling is an application of Monte Carlo methods to molecular issues. These problems can also be modeled by the molecular dynamics method. The difference is that this approach relies on equilibrium statistical mechanics rather than molecular dynamics. In the 1930s, Enrico Fermi, an Italian physicist, who created the world’s first nuclear reactor, experimented with the Monte Carlo method while studying neutron diffusion, but nothing was published. The modern version of the method was invented in the late 1940s by Stanislaw Ulam, while working on nuclear weapons projects. Monte Carlo method for molecular modeling is the application of the Monte Carlo algorithm to molecular systems. These systems can also be modeled by the molecular dynamics method. In a molecular dynamics simulation, the successive configurations of a system of particles are connected in time. In a Monte Carlo simulation, each configuration depends only upon its very previous one and not upon any other configuration.
