Ab initio calculations for exploring hydration patterns of adenine

Abstract

Density functional theory (DFT) has been used to optimize the hydrated structures of adenine. The systematic investigation in the hydration process of adenine is performed. The optimized geometries and hydration energies in the adenine-(H2O)(1 - 4) have been obtained by ab initio calculations at B3LYP/6-311++G(d, p) level. Adenine-(H2O)(1 - 2) complexes are mostly optimized to the structure of planar geometry. The optimized structures of adenine-(H2O)(3 - 4) Complexes are mixed with planar and non-planar geometries. The hydration energies of adenine show that the hydration process of adenine is competed by two ways within a 8 kcal/mol energy difference. (C) 2004 Elsevier B.V. All rights reserved.