SMD Simulation of the Transition between DNA Pair Bases Assisted by Molecules | Chapter 2 | Novel Aspects on Chemistry and Biochemistry Vol. 1

 By utilizing steered microscopic dynamic (SMD) simulations, the free strength profile of the adenine to guanine change in the gas and liquid phases was obtained. The system assisted by water and formic acid particles was described by three various ways. Adenine is first hydrolytically deaminated, therefore the previously conceived hypoxanthine is oxidized, and finally, xanthine is aminated to guanine. In the smoke phase these processes display a slow and not spontaneous adaptation (ΔG9=4.07kcal⋅mol−1,K=5.59⋅10−40 s−1), and a lifetime for guanine of  T=7.75⋅10+22 s. The closeness of solvent makes the change more difficult by growing the reaction strength to 26.90kcal⋅mol−1 and decreasing the rate of the process to 1.63⋅10−55 s−1. However, it decreases the strength of the deamination process to −9.63kcal⋅mol−1 and the lifetime of guanine base right=6.85⋅10+17 s when the process takes place in aqueous resolution. According to these results, guanine may influence genefic mutations based on the lifetimes noticed. At the molecular active level, transition states and in-between structures were examined. This authorizes tracking the machine over time and calculating its energetic and thermodynamic properties.

Author(s) Details:

Santiago Tolosa Arroyo,
Departamento de Ingeniería Química y Química Física, Universidad de Extremadura, Badajoz, Spain.

Jorge A. Sanson Martin,
Departamento de Ingeniería Química y Química Física, Universidad de Extremadura, Badajoz, Spain.

Antonio Hidalgo Garcia,
Departamento de Ingeniería Química y Química Física, Universidad de Extremadura, Badajoz, Spain.

Please see the link here: https://stm.bookpi.org/NACB-V1/article/view/10243