Proceedings - Interdisciplinary Center for Nanotoxicity

58
Conference on Current Trends in Computational Chemistry 2009
Ab Initio Study: Interaction of Keto‐9 and Keto‐7
Guanine with Aspartic Acid
Patrina Thompson Harris and Glake A. Hill
Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry,
Jackson State University, 1400 J.R. Lynch St., Jackson, MS 39217, USA
The molecular structures of Keto‐9 and Keto‐7 positions of Guanine interacting with
aspartic acid were calculated by the ab initio HF/6‐31+G* and B3LYP/6‐31+G* methods. Full
optimization of all bond lengths and bond angles was initially achieved by the HF/6‐31+G* and
the results from the Hartree‐Fock method were selected as input and further optimized by
B3LYP/6‐31+G* method. Subsequently, the geometry of the most stable molecule was
obtained. The energy, ionization potential, electron affinity, and hydrogen bonding effect of
each molecule were also determined by these calculations. Results and discussion.