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Obwohl die Bewegung von Atomen den Gesetzen der Quantenmechanik unterliegt, war die Erkenntnis, dass eine klassisch mechanische Beschreibung atomarer Bewegung in den meisten Fällen ausreicht, der Schlüssel zur Simulation der Dynamik komplexer Systeme, einschließlich Biomolekülen. Die Grundlagen hierfür legte M. Karplus bereits in den 1960er Jahren mit Rechnungen der symmetrische Austauschreaktion...
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