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Molekulardynamik: Grundlagen Der Simulation Großer Biomoleküle in Physik, Chemie Und Biologie
Paperback
ISBN13: 9783662708620
Publisher: Springer Spektrum
Published: Sep 2 2025
Pages: 356
Weight: 1.18
Height: 0.79 Width: 6.14 Depth: 9.21
Language: German
Dieses Lehrbuch führt ein in die computergestützte Methode die Wechselwirkungen zwischen Atomen und Molekülen durch empirische Potentiale zu beschreiben und deren Dynamik zu berechnen.
Besonderheiten:
Mittels Einführung und Anwendungsbeispiel werden die Lesenden schrittweise mit grundlegenden Aspekten von klassischen Molekulardynamik-Simulationen gro er Biomoleküle vertraut gemacht. Das Ergebnis einer solchen Simulation, die sogenannte Trajektorie, lässt sich in einer anschaulichen Analogie mit einem Film vergleichen: Dazu gehören im dritten Kapitel als Akteure die Atome und Moleküle, im vierten als Filmset die Simulationsboxen, im fünften als Rollenbeschreibungen die klassischen Wechselwirkungsmodelle für die Atome und im sechsten als Drehbuch die Algorithmen, die die Bewegungsgleichungen numerisch integrieren. Anschlie end erfolgt der Einbezug von Begriffen aus der statistischen Mechanik und ein ausführlicher Anhang liefert für das Verständnis nützliche mathematische und physikalische Grundlagen.
Diese kompakte Einführung in klassische Molekulardynamik-Simulationen schlie t die Lücke zur Spezialliteratur. Elektronisches Zusatzmaterial wie Videodarstellungen von Simulationen, Strukturdateien von Molekülen und Skripte zur Durchführung von Simulationsrechnungen sollen den Lesenden eine aktive Auseinandersetzung mit dem Lehrstoff erleichtern.
Der Inhalt:
1. Einleitung - 2. Ein praktisches Beispiele - 3. Atome und Moleküle - 4. Simulationsboxen - 5. Wechselwirkungen - 6. Integration der Bewegung - 7. Ensembles - 8. Thermostate - 9. Barostate
Zielgruppe:
Dieses Buch bietet Studierenden der Physik, Biologie, Chemie und verwandter Fachgebiete eine grundlegende Einführung. Den Fortgeschrittenen kann es nicht zuletzt wegen der umfangreichen Literaturverweise als Referenz dienen.
Vorkenntnisse:
Die nötigen physikalischen Grundlagen werden wiederholt, um so jedem Lesenden ein einheitliches Vorwissen zu bieten.
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