A semiempirical QM/MM implementation and its application to the absorption of organic molecules in zeolites

Clark T, Alex A, Beck B, Gedeck P, Lanig H (1999)

Publication Status: Published

Publication Type: Journal article

Publication year: 1999

Journal

Journal of Molecular Modeling Springer Verlag (Germany)

Publisher: Springer Verlag (Germany)

Book Volume: 5

Pages Range: 1-7

Journal Issue: 1

DOI: 10.1007/s008940050100

Abstract

An intermolecular hybrid semiempirical MO/molecular mechanics technique is described. The model allows polarisation of the quantum mechanical molecule(s), but not of the molecular mechanics part and is shown to be relatively insensitive to the size of the molecular mechanics environment. It has been validated by comparison of calculated and experimental absorption energies of small organic molecules in various zeolites. This validation gives us confidence that the method is also appropriate for experimentally less well characterised problems, such as solvation or ligand/enzyme complexation.

Authors with CRIS profile

Timothy Clark Computer-Chemie-Centrum Harald Lanig Computer-Chemie-Centrum

Involved external institutions

Boehringer Ingelheim Pharma GmbH & Co. KG DE Germany (DE)

How to cite

APA:

Clark, T., Alex, A., Beck, B., Gedeck, P., & Lanig, H. (1999). A semiempirical QM/MM implementation and its application to the absorption of organic molecules in zeolites. Journal of Molecular Modeling, 5(1), 1-7. https://doi.org/10.1007/s008940050100

MLA:

Clark, Timothy, et al. "A semiempirical QM/MM implementation and its application to the absorption of organic molecules in zeolites." Journal of Molecular Modeling 5.1 (1999): 1-7.

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