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

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autorinnen und Autoren: Clark T, Alex A, Beck B, Gedeck P, Lanig H
Zeitschrift: Journal of Molecular Modeling
Verlag: Springer Verlag (Germany)
Jahr der Veröffentlichung: 1999
Band: 5
Heftnummer: 1
Seitenbereich: 1-7
ISSN: 0948-5023


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.



FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Lanig, Harald PD Dr.
Computer-Chemie-Centrum


Einrichtungen weiterer Autorinnen und Autoren

Boehringer Ingelheim Pharma GmbH & Co. KG


Zitierweisen

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://dx.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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