Abstract:
:Through comparison with ab initio reference data, we have evaluated the performance of various density functionals for describing pi-pi interactions as a function of the geometry between two stacked benzenes or benzene analogs, between two stacked DNA bases, and between two stacked Watson-Crick pairs. Our main purpose is to find a robust and computationally efficient density functional to be used specifically and only for describing pi-pi stacking interactions in DNA and other biological molecules in the framework of our recently developed QM/QM approach "QUILD". In line with previous studies, most standard density functionals recover, at best, only part of the favorable stacking interactions. An exception is the new KT1 functional, which correctly yields bound pi-stacked structures. Surprisingly, a similarly good performance is achieved with the computationally very robust and efficient local density approximation (LDA). Furthermore, we show that classical electrostatic interactions determine the shape and depth of the pi-pi stacking potential energy surface.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Swart M,van der Wijst T,Fonseca Guerra C,Bickelhaupt FMdoi
10.1007/s00894-007-0239-ysubject
Has Abstractpub_date
2007-12-01 00:00:00pages
1245-57issue
12eissn
1610-2940issn
0948-5023journal_volume
13pub_type
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