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- W2080741533 abstract "Because of its computational cost, QM/MM simulations are usually carried out using low-quality Hamiltonians, such as semiempirical, which are not always able to provide an accurate potential energy surface. We here propose a simple but efficient way to obtain corrected quantum mechanics/molecular mechanics (QM/MM) potentials of mean force (PMF) for chemical processes in condensed media. By means of dual-level calculations on the QM subsystem, we evaluate a correction energy term by employing either the polarized or the unpolarized wave functions. This energy term is evaluated as a function of the distinguished reaction coordinate biased in the calculation of the PMF. Using a mapping coordinate and splines under tension, its derivatives can be readily included to perform molecular dynamics simulations. The structures selected to evaluate the energy correction are chosen from a reaction path obtained in the condensed media, ensuring then that they are representative of the ensemble of structures sampled dur..." @default.
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- W2080741533 date "2004-05-25" @default.
- W2080741533 modified "2023-10-17" @default.
- W2080741533 title "Hybrid QM/MM Potentials of Mean Force with Interpolated Corrections" @default.
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- W2080741533 doi "https://doi.org/10.1021/jp049633g" @default.
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