Computational Chemistry Column: Combined Quantum Mechanical and Molecular Mechanical Approaches: Columns

The embedding of a quantum mechanical region in a molecular mechanical environment allows a theoretical treatment of very large systems. This article reviews recent methodological developments for such hybrid methods and surveys selected applications including solvation effects, enzymatic reactions,...

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Veröffentlicht in:Chimia 1998-06, Vol.52 (6), p.288
Hauptverfasser: Mordasini, Tiziana Z., Thiel, Walter
Format: Artikel
Sprache:eng
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Zusammenfassung:The embedding of a quantum mechanical region in a molecular mechanical environment allows a theoretical treatment of very large systems. This article reviews recent methodological developments for such hybrid methods and surveys selected applications including solvation effects, enzymatic reactions, and electronic excitations in condensed phase.
ISSN:0009-4293
2673-2424
DOI:10.2533/chimia.1998.288