Aqueous hydration of nucleic acid constituents: Monte Carlo computer simulation studies.
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.
D002241:Carbohydrates; D003198:Computer Simulation; D008958:Models, Molecular; D015394:Molecular Structure; D009010:Monte Carlo Method; D009696:Nucleic Acids; D010710:Phosphates; D013816:Thermodynamics; D014867:Water
D002241:Carbohydrates; D009696:Nucleic Acids; D010710:Phosphates; D014867:Water