QM/MM

Classical simulation has reached the stage where structural and some thermodynamical properties of biochemical systems can now be reproduced and predicted with a reasonable degree of accuracy. However, where processes involve the breaking and making of chemical bonds or other forms of redistribution of the electron density, classical simulation is inadequate. Here some sort of quantum mechanical treatment of certain degrees of freedom in the molecular system need to be considered. Different approaches of quantum simulation are investigated and tested on simple reactions.