Theoretical methods for the simulation of nucleic acids.
|Title||Theoretical methods for the simulation of nucleic acids.|
|Publication Type||Journal Article|
|Year of Publication||2003|
|Authors||Orozco, Modesto, Pérez Alberto, Noy Agnes, and F Luque Javier|
|Journal||Chem Soc Rev|
|Date Published||2003 Nov|
|Keywords||Base Sequence, Chemical, Computer Simulation, Models, Molecular, Nucleic Acid Conformation, Nucleic Acids, Thermodynamics|
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.