Document Type

Article

Journal/Book Title

Journal of Physical Chemistry B

Publication Date

8-11-2016

Publisher

ACS Publications

Volume

120

Issue

35

First Page

9347

Last Page

9361

DOI

10.1021/acs.jpcb.6b06150

Abstract

Temozolomide (TMZ) was paired with each of the five nucleic acid bases, and the potential energy surface searched for all minima, in the context of dispersion-corrected density functional theory and MP2 methods. Three types of arrangements were observed, with competitive stabilities. Coplanar H-bonding structures, reminiscent of Watson–Crick base pairs were typically the lowest in energy, albeit by a small amount. Also very stable were perpendicular arrangements that included one or more H-bonds. The two monomers were stacked approximately parallel to one another in the third category, some of which contained weak and distorted H-bonds. Dispersion was found to be a dominating attractive force, largest for the stacked structures, and smallest for the coplanar dimers.

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