title: The Right Answer for the Right Electrostatics: Force Field Methods Are Able to Describe Relative Energies of DNA Guanine Quadruplexes.
abstract: Different force fields and approximate density functional theory were applied in order to study the rotamer space of the telomeric G-quadruplex DNA. While some force fields show an erratic behavior when it comes to the reproduction of the higher-order DNA conformer space, OPLS and MMFF implementations are able to reproduce the experimentally known energy order. The stabilizing effect of the AA (anti-anti) versus SA (syn-anti) conformer is analyzed applying mechanical bond strength descriptors (compliance constants). The fact that we observe the correct energy order using appropriate force fields is in contrast with results previously reported, which suggested the general inappropriateness of force fields for the description of G-quadruplex structures.
authors.affiliation: Institute of Organic Chemistry, TU Braunschweig , Braunschweig, Germany.
authors.forename: Jörg
authors.initials: J
authors.lastname: Grunenberg
authors.affiliation: Dipartimento di Scienze e Tecnologie Biologiche Chimiche e Farmaceutiche, Università di Palermo , Palermo, Italy.
authors.forename: Giampaolo
authors.initials: G
authors.lastname: Barone
authors.affiliation: Dipartimento di Scienze e Tecnologie Biologiche Chimiche e Farmaceutiche, Università di Palermo , Palermo, Italy.
authors.forename: Angelo
authors.initials: A
authors.lastname: Spinello