Hybrid quantum mechanics/molecular mechanics simulations with two-dimensional interpolated corrections: application to enzymatic processes.

@article{RuizPerna2006HybridQM,
  title={Hybrid quantum mechanics/molecular mechanics simulations with two-dimensional interpolated corrections: application to enzymatic processes.},
  author={J Javier Ruiz-Pern{\'i}a and Estanislao Silla and I{\~n}aki Tu{\~n}{\'o}n and Sergio Marti},
  journal={The journal of physical chemistry. B},
  year={2006},
  volume={110 35},
  pages={17663-70}
}
Hybrid quantum mechanics/molecular mechanics (QM/MM) techniques are widely used to study chemical reactions in large systems. Because of the computational cost associated with the high dimensionality of these systems, the quantum description is usually restricted to low-level methods, such as semiempirical Hamiltonians. In some cases, the description obtained at this computational level is quite poor and corrections must be considered. We here propose a simple but efficient way to include… CONTINUE READING