𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Thermodynamic characteristics for the formation of H-bonded DNA base pairs

✍ Scribed by Pavel Hobza; Jiří Šponer

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
481 KB
Volume
261
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Thermodynamic characteristics for the formation of gas-phase H-bonded DNA base pairs were evaluated using ab initio data (geometries and vibrational frequencies of bases and base pairs and base pair stabilization energies) utilizing the rigid rotor -harmonic oscillator -ideal gas approximations. While the stabilization energies for various DNA base pairs differ considerably (by more than 200%), the respective entropy terms are more uniform and vary by less than 40%. Calculated values are compared with experimental interaction enthalpies and equilibrium constants obtained from field-ionization mass spectrometry and supersonic beam experiments, respectively. The agreement in the former case was good, while in the latter, a deep disagreement was found; the validity of supersonic beam experiments is argued. Equilibrium constants for the formation of DNA base pairs obtained by the free energy perturbation/molecular dynamics method differ from the respective ab initio values.

📜 SIMILAR VOLUMES

Characteristics of the Watson-Crick type
Characteristics of the Watson-Crick type hydrogen-bonded DNA base pairs: An ab initio molecular orbital study
✍ Misako Aida 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 412 KB

Characteristics of the Watson-Crick-type hydrogen-bonded base pairs, thymine-adenine and cytosineguanine, are presented. These were established using an ab initio molecular orbital method. Base-base interactions are revealed to have dominant roles in the structures of nucleic acids and also in their

Proton transitions in the hydrogen bonds
Proton transitions in the hydrogen bonds of the DNA base pairs
✍ K.B. Tolpygo; I.P. Olkhovskaya 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 390 KB

The energy levels and wavefunctions of the protons of the hydrogen bonds in DNA base pairs are numerically wlculated for a s&es of adiabatic potential awes. The phenomenon of the swxlled proton tunnelling is discussed.