Improved ab initio pair potentials for the interaction between nucleic acid bases and water

17Citations
Citations of this article
5Readers
Mendeley users who have this article in their library.
Get full text

Abstract

Intermolecular potentials to describe the interaction between nucleic acid bases and water are derived using ab initio calculations with a double-zeta plus one polarization function basis set. More than 2600 interaction energies are computed and fitted to a suitable analytical function. The quality of the fit is assessed by considering the iso-energy contour maps derived from the computed potentials. The potential energy functions are used to investigate the hydration patterns of the nucleic acid bases by means of Monte Carlo simulations. The preferential hydration sites are analyzed and discussed based on the pair correlation functions, running coordination numbers, and probability distribution maps. © 1991.

Cite

CITATION STYLE

APA

Sagarik, K., Corongiu, G., & Clementi, E. (1991). Improved ab initio pair potentials for the interaction between nucleic acid bases and water. Journal of Molecular Structure: THEOCHEM, 235(3–4), 355–389. https://doi.org/10.1016/0166-1280(91)85111-J

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free