Wilhelm , Matthieu; MUKHERJEE, ARNAB; Bouvier, Benjamin; Zakrzewska, Krystyna; Hynes, James T.; Lavery, Richard
(American Chemical Society, 2012-05)
Atomic-scale molecular dynamics and free energy calculations in explicit aqueous solvent are used to study the complex mechanism by which a molecule can intercalate between successive base pairs of the DNA double helix. ...