structure, stability and interaction studies on nucleotide analogue systems核苷酸类似物结构、稳定性和交互研究系统.pdfVIP

Int. J. Mol. Sci. 2003, 4, 486-502 International Journal of Molecular Sciences ISSN 1422-0067 © 2003 by MDPI /ijms/ Structure, Stability and Interaction Studies on Nucleotide Analogue Systems P. Kolandaivela,* and R. Kanakarajub a Department of Physics, Bharathiar University, Coimbatore-641046, India. b Department of Physics, Nallamuthu Gounder Mahalingam College, Pollachi-642 001, India. * Corresponding author. Fax: +91-422-422387. E-mail: ponkvel@. Received: 27 January 2003 / Accepted: 25 August 2003 / Published: 30 August 2003 Abstract: Most of the biological molecules have a good interaction with water molecules. The hydrogen bonding interactions with the structural analogues of nucleic acid phosphate group namely dimethyl phosphate anion (DMP) and diethyl phosphate anion (DEP) are studied employing the ab initio and density functional theory methods. Inspections have been made to locate the reactive sites for the interactions of isomeric forms of mono, di and tri hydrates of alkyl phosphate anion using the above theories. It reveals, water molecules have a very strong interaction with the phosphate group in both the molecules and their interactions induce the changes in the structural parameters of the PO4 group for both the DMP and DEP anions. The optimized structural parameters, total energy, dipole moment and rotational