Fortgeschrittene Molekulardynamik II

<setdata> date=t.b.a. topic=Fortgeschrittene Molekulardynamik II: Überschreiten von Barrieren in der freien Energie tutor=Stefan Kesselheim </setdata>

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Literatur

• Daan Frenkel, Berend Smit.
  Understanding Molecular Simulation: From Algorithms to Applications.
  Part of Computational Science, volume 1. Edition 2.
  Academic Press, San Diego, 2002. ISBN: 978-0-12-267351-1.
  [DOI]

Chapter 7'

• Yuji Sugita, Yuko Okamoto.
  Replica-exchange molecular dynamics method for protein folding.
  Chemical Physics Letters 314(1–2):141–151, 1999.
  [DOI]

Gliederungsvorschlag

1 Problemstellung

2 Umbrella Sampling

3 Replica Exchange Molecular Dynamics

4 Anwendungen