Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations.

@article{Heimdal2012ConvergenceOQ,
title={Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations.},
author={Jimmy Heimdal and Ulf Ryde},
journal={Physical chemistry chemical physics : PCCP},
year={2012},
volume={14 36},
pages={12592-604}
}

Lately, there has been great interest in performing free-energy perturbation (FEP) at the combined quantum mechanics and molecular mechanics (QM/MM) level, e.g. for enzyme reactions. Such calculations require extensive sampling of phase space, which typically is prohibitive with density-functional theory or ab initio methods. Therefore, such calculations have mostly been performed with semiempirical QM (SQM) methods, or by using a thermodynamic cycle involving sampling at the MM level and… CONTINUE READING