We present a new quantum mechanics/mol. mechanics (QM/MM) scheme based on the Local-SCF method that avoids the extra-parametrization of the QM/MM frontier by taking into account the core electrons of the hybrid frontier atoms by means of self-consistent core orbitals (SCCO). This study follows and extends our previous investigation based on frozen core orbitals (FCO). Test calcns. on small org. compds. show that the most common atoms found in biochem. systems can be used as frontier atoms without adding any parameters, and that only relatively small geometric and energetic deviations compared to full-QM calcns. are generated.

Removing extra frontier parameters in QM/MM methods : a tentative with the Local Self-Consistent Field approach / P.F. Loos, A. Fornili, M. Sironi, X. Assfeld. - In: COMPUTING LETTERS. - ISSN 1574-0404. - 3:2/4(2007), pp. 473-486. [10.1163/157404007782913309]

Removing extra frontier parameters in QM/MM methods : a tentative with the Local Self-Consistent Field approach

A. Fornili
Secondo
;
M. Sironi
Penultimo
;
2007

Abstract

We present a new quantum mechanics/mol. mechanics (QM/MM) scheme based on the Local-SCF method that avoids the extra-parametrization of the QM/MM frontier by taking into account the core electrons of the hybrid frontier atoms by means of self-consistent core orbitals (SCCO). This study follows and extends our previous investigation based on frozen core orbitals (FCO). Test calcns. on small org. compds. show that the most common atoms found in biochem. systems can be used as frontier atoms without adding any parameters, and that only relatively small geometric and energetic deviations compared to full-QM calcns. are generated.
Settore CHIM/02 - Chimica Fisica
2007
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/43857
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