A New Mathematical Modeling Approach for the Energy of Threonine Molecule

ŞAHİNER A. , KAPUSUZ G., YILMAZ N.

International Conference on Numerical Analysis and Applied Mathematics (ICNAAM), Rhodes, Greece, 19 - 25 September 2016, vol.1863 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 1863
  • Doi Number: 10.1063/1.4992411
  • City: Rhodes
  • Country: Greece

Abstract

In this paper, we propose an improved new methodology in energy conformation problems for finding optimum energy values. First, we construct the Bezier surfaces near local minimizers based on the data obtained from Density Functional Theory (DFT) calculations. Second, we blend the constructed surfaces in order to obtain a single smooth model. Finally, we apply the global optimization algorithm to find two torsion angles those make the energy of the molecule minimum.