Book of Abstracts: Albany 2003

category image Albany 2003
Conversation 13
Abstract Book
June 17-21 2003

Interactions of Metal Cations with Nucleic Acids: Quantum Chemical View

Interactions of metal cations with nucleic acids are substantially affected by polarization and charge transfer effects. These contributions are not included in the presently available molecular modeling force fields and often not considered in structural biology studies where the assumption is that the metal cations can be described by assuming their charge and radius. The metal cations may substantially affect the strength of base pairing, base stacking, induce proton shift processes (tautomerism, protonation, deprotonation), etc. To properly analyze the metal cation interactions, one needs to characterize the balance of long-range electrostatic and nonelectrostatic effects and their expression in different environments. Non-electrostatic contributions decisively affect the selectivity of metal cations with respect to different binding sites in nucleic acids, such as the zinc vs. magnesium difference, balance of solute ? cation and solvent ? cation interactions, and others. Recent results obtained by reliable molecular orbital calculations are discussed.

J. Sponer1,2
J. E. Sponer1
J. Leszczynski3
J. V. Burda4
B. Lippert5

1Institute of Biophysics
Academy of Sciences of the Czech Republic
Kralovopolska 135
Brno, Czech Republic
Phone: (420) 5415 17133
Fax: (420) 5412 11293
2J. Heyrovsky Institute of Physical Chemistry
Academy of Sciences of the Czech Republic
Dolejskova 3
182 23 Prague, Czech Republic
3Department of Chemistry
Computational Center for Molecular Structure and Interactions
Jackson State University
Jackson, Mississippi 39217, USA
4Department of Chemical Physics and Optics
Faculty of Mathematics and Physics
Charles University
Ke Karlovu 3
121 16 Prague 2, Czech Republic
5Fachbereich Chemie
Universitat Dortmund
44221 Dortmund, Germany