Algoritmos genéticos acoplados a cálculos quânticos para refinamento de campo de força

Abstract

This work has dealt with the use of Genetic Algorithms (GA) as a method to refine force field parameters in order to determine nucleic acids energies (adenine, guanine, cytosine and uracil). Quantum calculations are carried out for these nucleic acids that are taken as reference data. In this particular study torsion and electrostatic energies are reparametrized in order to test the proposed approach, i.e, GA coupled with quantum mechanics calculations. Overall, RMSE comparison with recent published results for describing nucleic acids energies showed an improvement, on average, of 31%. Finally, the new reparametrized potential energy was used to determine energy and structure of a PDB molecule (1r4h) that was not used to parametrization process. The structure was improved about 81% compared with previous published results.