Hydrogen bonding, stacking and cation binding of DNA bases

Ab initio, quantum chemical calculations with inclusion of electron correla tion effects significantly contributed to our understanding of molecular in teractions of DNA bases. Some of the most important findings are introduced in the present overview: nonplanarity of nucleobases, out-of-plane hydroge n bonds and amino acceptor interactions, structures and energies of hydroge n bonded base pairs, nature of base stacking, and interactions between meta l cations and nucleobases. Also, accuracy of density functional theory, sem i-empirical methods, distributed multipole analysis and empirical potential s is briefly commented on. (C) 2001 Elsevier Science B.V. All rights reserv ed.