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Charge Transfer and Environment Effects Responsible for Characteristics of DNA Base Pairing
Fonseca Guerra C1, Bickelhaupt
1Afdeling Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam (The Netherlands).
Angewandte Chemie (International Ed. in English)
|December 14, 1999
Abstract:
A hitherto unresolved discrepancy between theory and experiment is unraveled. Charge transfer and the influence of the environment in the crystal are vital for understanding the nature and for reproducing the structure of hydrogen bonds in DNA base pairs. The introduction of water molecules and a sodium counterion into the theoretical model (see picture) deforms the geometry of AT and GC in such a way that excellent agreement with the experimental structures is obtained.