Frontier bonds in QM/MM methods: A comparison of different approaches

Journal of Physical Chemistry A

Volumn 104, Issue 8, 2000, Pages 1720-1735

  Reuter, Nathalie ^a,b   Dejaegere, Annick ^b   Maigret, Bernard ^b   Karplus, Martin ^b,c  

^a NANCY UNIVERSITÉ   (France)

^b UNIVERSITÉ DE STRASBOURG   (France)

^c HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001763714     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9924124     Document Type: Article

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51. This importance of the number of active electrons was confirmed by tests recently performed using the GHO method on the Gly-Glu-Gly tripeptide (N. Reuter, Ph.D. Thesis, Nancy University, 1999). The GHO method, like the LSCF method, uses localized orbitals to describe the frontier bond. GHO differs from LSCF in that four atomic orbitals are placed on the frontier classical atom. Three of these orbitals (directed towards MM atoms) are frozen, while the atomic orbital directed towards the quantum frontier atom is included in the SCF calculations. As a result, the GHO method, although similar in spirit to the LSCF method, includes the same number of active electrons in the SCF calculations as a calculation using a hydrogen link atom at the frontier. In tests on the Gly-Glu-Gly tripeptide, it was found that the GHO method gives results closer to the HQ link method than to the LSCF method.
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