QM/MM‐Methoden für biomolekulare Systeme

Quantenmechanische/molekulmechanische (QM/MM-)Verfahren sind die Methode der Wahl fur die theoretische Behandlung reaktiver oder anderer elektronischer Prozesse in Biomolekulen. Der Aufsatz diskutiert methodische Aspekte des QM/MM-Ansatzes, seine Verwendung in Optimierungs- und Simulationsstudien sowie verschiedene Anwendungsfelder, immer im Hinblick auf biomolekulare Systeme. Kombinierte quantenmechanische/molekulmechanische (QM/MM-) Ansatze sind zur Methode der Wahl bei der Modellierung von Reaktionen in biomolekularen Systemen geworden. Einerseits braucht man quantenmechanische Methoden, um chemische Reaktionen und andere elektronische Prozesse wie Ladungstransfer oder elektronische Anregungen zu beschreiben; allerdings bleibt deren Anwendbarkeit auf Systeme mit bis zu einigen hundert Atomen beschrankt. Andererseits fordert die Grose und konformative Komplexitat von Biopolymeren Methoden, mit denen man Systeme mit 100 000 oder mehr Atomen behandeln und uber eine Zeitskala von einigen Nanosekunden simulieren kann. Dies ist mit effizienten kraftfeldbasierten molekularmechanischen Verfahren moglich. Zur Beschreibung groser Biomolekule bietet es sich daher an, quantenmechanische Methoden fur die chemisch aktive Region (z. B. Substrate und Cofaktoren in einer enzymatischen Reaktion) zu nutzen und mit einer molekularmechanischen Behandlung der Umgebung (z. B. Protein und Solvens) zu kombinieren. Die resultierenden Ansatze werden gemeinhin als kombinierte oder Hybrid-QM/MM-Methoden bezeichnet. Sie ermoglichen die Modellierung reaktiver biomolekularer Systeme mit vertretbarem Rechenaufwand und der notigen Genauigkeit.

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