Completed Optimised Structure of Threonine Molecule by Fuzzy Logic Modelling


ŞAHİNER A. , UCUN F. , KAPUSUZ G., YILMAZ N.

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, vol.71, no.4, pp.381-386, 2016 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 71 Issue: 4
  • Publication Date: 2016
  • Doi Number: 10.1515/zna-2015-0424
  • Title of Journal : ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
  • Page Numbers: pp.381-386
  • Keywords: Decision Making, DFT, Fuzzy Sets, Gaussian, Non-Smooth Modelling, Threonine, FILLED FUNCTION-METHOD, SYSTEMS

Abstract

In this study we applied the fuzzy logic approach in order to model the energy depending on the two torsion angles for the threonine (C4H9NO3) molecule. The model is set up according to theoretical results obtained by the density functional theory (B3LYP) with a 6-31 G(d) basic set on a Gausian program. We aimed to determine the best torsion angle values providing the energy of the molecule minimum by a fuzzy logic approach and to compare them with the density functional theory results. It was concluded that the fuzzy logic approach gives information about the untested data and its best value which are expensive and time-consuming to obtain by other methods and experimentation.