Biocompatible Xanthine-Quadruplex Scaffold for Ion-Transporting DNA Channels.
Molecular dynamics simulations and adaptive biasing force analysis of the quadruplex DNA dynamics in an explicit solvent reveal fundamentally different mechanisms of Na(+) transport in xanthine- and guanine-based DNA systems. The barrier to the transport of K(+) through the xanthine-based quadruplex is significantly lower than those reported for the guanine-based analogs.
CEITEC - Central European Institute of Technology, Masaryk University, Kamenice 5/A4, CZ-62500 Brno, Czech Republic.
Jan
J
Novotný
CEITEC - Central European Institute of Technology, Masaryk University, Kamenice 5/A4, CZ-62500 Brno, Czech Republic.
Petr
P
Kulhánek
CEITEC - Central European Institute of Technology, Masaryk University, Kamenice 5/A4, CZ-62500 Brno, Czech Republic.
Radek
R
Marek
adaptive biasing force; free-energy; guanine; ion transport; molecular dynamics