Mechanisms of Air Oxidation of Ethoxylated Surfactants—Computational Estimations of Energies and Reaction Behaviors

Computational methods for the study of e

Computational methods for the study of enzymic reaction mechanisms III: A perturbation plus QM/MM approach for calculating relative free energies of protonation

✍ Peter L. Cummins; Jill E. Gready 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 298 KB

## Abstract We describe a coupling parameter, that is, perturbation, approach to effectively create and annihilate atoms in the quantum mechanical Hamiltonian within the closed shell restricted Hartree–Fock formalism. This perturbed quantum mechanical atom (PQA) method is combined with molecular me