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, Yunanistan, 19 - 25 Eylül 2016, cilt.1863 identifier identifier

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Cilt numarası: 1863
  • Doi Numarası: 10.1063/1.4992411
  • Basıldığı Şehir: Rhodes
  • Basıldığı Ülke: Yunanistan

Özet

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.