Experiment vs force fields: DNA conformation from molecular dynamics simulations

Michael Feig, B. Montgomery Pettitt

Research output: Contribution to journalArticlepeer-review

60 Scopus citations


Molecular dynamics simulations of the DNA duplex d(CCCCCTTTTT)2 in ionic solution with AMBER and CHARMM force fields are compared. CHARMM parameters result in an A-DNA conformation with a heterogeneous backbone structure, but in the AMBER force field the DNA is found in a B-like helix with a homogeneous B-DNA backbone during the first 3.5 ns before moving close to the CHARMM structure in the A family at around 4 ns. Both structures are in partial disagreement with experiment, which reports the C/G part in A and the A/T part in B form.

Original languageEnglish (US)
Pages (from-to)7361-7363
Number of pages3
JournalJournal of Physical Chemistry B
Issue number38
StatePublished - Jan 1 1997
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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