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Accurate QM/MM Free Energy Calculations of Enzyme Reactions: Methylation by Catechol O -Methyltransferase

✍ Scribed by Rod, Thomas H.; Ryde, Ulf

Book ID: 127109779
Publisher: American Chemical Society
Year: 2005
Tongue: English
Weight: 223 KB
Volume: 1
Category: Article
ISSN: 1549-9618
DOI: 10.1021/ct0501102

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## 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