1999
DOI: 10.1063/1.478083
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A pseudobond approach to combining quantum mechanical and molecular mechanical methods

Abstract: A major challenge for combined quantum mechanical and molecular mechanical methods (QM/MM) to study large molecules is how to treat the QM/MM boundary that bisects some covalent bonds. Here a pseudobond approach has been developed to solve this problem for ab initio QM/MM calculations: a one-free-valence atom with an effective core potential is constructed to replace the boundary atom of the environment part and to form a pseudobond with the boundary atom of the active part. This pseudobond, which is described… Show more

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Cited by 476 publications
(312 citation statements)
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“…In contrast, two other approaches, namely the pseudobond method [13,47] and the frozen local orbital method [48,19,49,20,50], do not bear such problems. In the pseudobond method, the MM-bonded QM atoms are assigned a special basis set and an effective core potential that is designed to mimic the correct covalent bonding involving the boundary QM atoms.…”
Section: Qm/mm Boundarymentioning
confidence: 87%
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“…In contrast, two other approaches, namely the pseudobond method [13,47] and the frozen local orbital method [48,19,49,20,50], do not bear such problems. In the pseudobond method, the MM-bonded QM atoms are assigned a special basis set and an effective core potential that is designed to mimic the correct covalent bonding involving the boundary QM atoms.…”
Section: Qm/mm Boundarymentioning
confidence: 87%
“…Several approaches have been developed [11] [13,47] [48,19,49,20,50]. Traditionally, "link" hydrogen atoms are added to the MM-bonded QM atoms to saturate the valence orbital of the QM subsystem [11].…”
Section: Qm/mm Boundarymentioning
confidence: 99%
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“…Zhang et al recently developed such a "pseudobond" approach by adding an effective core potential (ECP) to a fluorine atom to model the methyl group in a carboncarbon single bond [1]. Their parameterizations were done for the ethane molecule (C ps = F with pseudopotential), then tested on ethane derivatives, and later applied to enzymatic reactions.…”
Section: Science Methodologymentioning
confidence: 99%