Numerical simulation of biological base pairs considering geometric and energetic criteria |
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| Authors: | Sani de CR Da Silva Dimitrios Samios PA Netz Dagoberto AR Justo AL De Bortoli |
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| Institution: | aUniversidade Tecnológica Federal do Paraná – UTFPR, Campus Ponta Grossa. Av. Monteiro Lobato, Km 04, CEP 84.016-210 Ponta Grossa-PR, Brazil;bInstituto de Química-PGCIMAT, Universidade Federal do Rio Grande do Sul, UFRGS. Av. Bento Gonçalves, 9500. CP 15003, Porto Alegre RS, CEP 91501-970, Brazil;cInstituto de Matemática, Universidade Federal do Rio Grande do Sul, UFRGS, Brazil |
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| Abstract: | 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. |
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| Keywords: | DNA Base pairs Monte Carlo method Geometric criteria Energetic criteria |
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