Royal Society of Chemistry, Chemical Society Reviews, 6(32), p. 350-364, 2003
DOI: 10.1039/b207226m
Wiley-VCH Verlag, ChemInform, 5(35), 2004
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Different theoretical methods for the description of nucleic acid structures are reviewed. Firstly, we introduce the concept of classical force-field in the context of nucleic acid structures, discussing their accuracy. We then examine theoretical approaches to the description of nucleic acids based on: i) a rigid or quasi-rigid description of the molecule, ii) molecular mechanics optimization, and iii) molecular dynamics. Special emphasis is made ion current state of the art molecular dynamics simulations of nucleic acids structures.