Aqueous hydration of nucleic acid constituents: Monte Carlo computer simulation studies

J Biomol Struct Dyn. 1984 Oct;2(2):261-70. doi: 10.1080/07391102.1984.10507565.

Abstract

Monte Carlo computer simulations were performed on dilute aqueous solutions of thymine, cytosine, uracil, adenine, guanine, the dimethyl phosphate anion in the gauche-gauche conformation and a ribose and deoxyribose derivative. The aqueous hydration of each molecule was analysed in terms of quasi-component distribution functions based on the Proximity Criterion, and partitioned into hydrophobic, hydrophilic and ionic contributions. Color stereo views of selected hydration complexes are also presented. A preliminary discussion of the transferability of functional group coordination numbers is given. The results enable to comment on two current problems related to the hydration of nucleic acids: a) the theory of Dickerson and coworkers on the role of water in the relative stability of the A and B form of DNA and b) the idea of water bridges and filaments emerging from the computer simulation results on the hydration of DNA fragments by Clementi.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.
  • Research Support, U.S. Gov't, P.H.S.
  • Review

MeSH terms

  • Carbohydrates
  • Computer Simulation
  • Models, Molecular
  • Molecular Structure
  • Monte Carlo Method
  • Nucleic Acids*
  • Phosphates
  • Thermodynamics
  • Water

Substances

  • Carbohydrates
  • Nucleic Acids
  • Phosphates
  • Water