Molecular Dynamics: Further Topics

Research output: Chapter in Book/Report/Conference proceedingChapter


In this chapter we survey more advanced aspects of integration approaches for biomolecular dynamics that are suitable for students interested in the mathematical issues of numerical schemes. We begin in Section 14.2 by introducing symplectic integrators in terms of an effective rotation in phase space and illustrate basic concepts by simple harmonic analysis.

Original languageEnglish (US)
Title of host publicationInterdisciplinary Applied Mathematics
PublisherSpringer Nature
Number of pages55
StatePublished - 2010

Publication series

NameInterdisciplinary Applied Mathematics
ISSN (Print)0939-6047
ISSN (Electronic)2196-9973


  • Brownian Dynamics
  • Random Force
  • Resonance Artifact
  • Symplectic Integrator
  • Umbrella Sampling

ASJC Scopus subject areas

  • Applied Mathematics
  • Computational Mathematics
  • Computational Theory and Mathematics
  • Management Science and Operations Research


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