Numerical simulation of biological base pairs considering geometric and energetic criteria

摘要

The aim of this work is the numerical simulation of the formation of hydrogen-bonded base pairs between adenine, thymine, guanine and cytosine. We use a Monte Carlo diffusion simulation with geometric (molecular distances and orientation) and energetic (acceptance proportional to the Boltzmann factor) criteria. Our results show that the occurrence of the different types of base pairs is strongly influenced by base geometry. Such results can help to understand some mechanisms, which occur at processes related to mutation.