TY - JOUR
T1 - Aqueous hydration of nucleic acid constituents
T2 - Monte carlo computer simulation studies
AU - Beveridge,
AU - Maye, P. V.
AU - Jayaram, B.
AU - Ravishanker, G.
AU - Mezei, M.
N1 - Funding Information:
These studies have been supported by NIH grant # GM-24914, NSF grant #CHE-8203501 and a series of CUNY Faculty Research Awards. Generous allocations of time on CUNY computer facilities made these calculations possible. Access to the NIH PROPHET system and the help of H. Baig and D. Berry of Bolt, Beranek and Newman on color graphics and molecular mechanics are gratefully ackowledged. Our research design has been influenced considerably by participation in the 1983 CECAM workshop on nucleic acids at the University of Paris at Orsay, organized by W. Olson and C. Moser.
PY - 1984/10
Y1 - 1984/10
N2 - 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 molecllle 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 forms 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.
AB - 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 molecllle 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 forms 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.
UR - https://www.scopus.com/pages/publications/0021742769
U2 - 10.1080/07391102.1984.10507565
DO - 10.1080/07391102.1984.10507565
M3 - Article
C2 - 6401130
AN - SCOPUS:0021742769
SN - 0739-1102
VL - 2
SP - 261
EP - 270
JO - Journal of Biomolecular Structure and Dynamics
JF - Journal of Biomolecular Structure and Dynamics
IS - 2
ER -