Ca. Hunter et Xj. Lu, DNA BASE-STACKING INTERACTIONS - A COMPARISON OF THEORETICAL CALCULATIONS WITH OLIGONUCLEOTIDE X-RAY CRYSTAL-STRUCTURES, Journal of Molecular Biology, 265(5), 1997, pp. 603-619
Experimental data on the conformational properties of dinucleotides ta
ken from high-resolution X-ray crystal structures of oligonucleotides
have been compared with theoretical energy calculations on the base-st
acking interactions. The conformational properties of the dinucleotide
s determined by calculation agree well with the experimental data, whi
ch shows that the method used for computing the stacking interactions
is reliable. In addition, the calculations provide insight into the or
igins of the major trends that are observed in the experimental data.
The values of the step parameters roll, tilt and rise, are determined
entirely by the van der Waals interactions, and this reflects the stro
ng requirement that the bases remain stacked in close contact. Slide,
shift and twist do not affect the vertical separation of the bases and
are therefore less tightly constrained. Electrostatic interactions pl
ay an important role in determining the values of shift and slide, but
the base-stacking interaction energy is essentially independent of th
e value of twist. Thus the experimental value of twist is most likely
fixed by the constraints of the backbone, which are missing in these c
alculations. (C) 1997 Academic Press Limited.