Molecular modeling of some mono-and disaccharides

Authors

  • Azizah Mainal
  • Rauzah Hashim
  • Kamaliah Mahmood

Abstract

The α and β-forms of different saccharides are randomly selected to calculate their minimum energies using molecular mechanics (MM) methodology. The cff91-force field is used to optimize the sugars, employing the Newton-Raphson minimization method. ln addition, the AMPAC/MOPAC program is used to calculate the electronic energies of the optimized sugars. The calculated results are discussed within the aspect of anomeric and solvation effects. In the cyclic versus open-chain glucose discussion, the theoretical results are compared with the spectral (NMR and IR) results of glucose. To conclude our study, a preliminary work on the united atom force field calculation is carried out by estimating the volume of the sugar heads represented as spherical and ellipsoidal models.The α and β-forms of different saccharides are randomly selected to calculate their minimum energies using molecular mechanics (MM) methodology. The cff91-force field is used to optimize the sugars, employing the Newton-Raphson minimization method. ln addition, the AMPAC/MOPAC program is used to calculate the electronic energies of the optimized sugars. The calculated results are discussed within the aspect of anomeric and solvation effects. In the cyclic versus open-chain glucose discussion, the theoretical results are compared with the spectral (NMR and IR) results of glucose. To conclude our study, a preliminary work on the united atom force field calculation is carried out by estimating the volume of the sugar heads represented as spherical and ellipsoidal models.The α and β-forms of different saccharides are randomly selected to calculate their minimum energies using molecular mechanics (MM) methodology. The cff91-force field is used to optimize the sugars, employing the Newton-Raphson minimization method. ln addition, the AMPAC/MOPAC program is used to calculate the electronic energies of the optimized sugars. The calculated results are discussed within the aspect of anomeric and solvation effects. In the cyclic versus open-chain glucose discussion, the theoretical results are compared with the spectral (NMR and IR) results of glucose. To conclude our study, a preliminary work on the united atom force field calculation is carried out by estimating the volume of the sugar heads represented as spherical and ellipsoidal models.The α and β-forms of different saccharides are randomly selected to calculate their minimum energies using molecular mechanics (MM) methodology. The cff91-force field is used to optimize the sugars, employing the Newton-Raphson minimization method. ln addition, the AMPAC/MOPAC program is used to calculate the electronic energies of the optimized sugars. The calculated results are discussed within the aspect of anomeric and solvation effects. In the cyclic versus open-chain glucose discussion, the theoretical results are compared with the spectral (NMR and IR) results of glucose. To conclude our study, a preliminary work on the united atom force field calculation is carried out by estimating the volume of the sugar heads represented as spherical and ellipsoidal models.The α and β-forms of different saccharides are randomly selected to calculate their minimum energies using molecular mechanics (MM) methodology. The cff91-force field is used to optimize the sugars, employing the Newton-Raphson minimization method. ln addition, the AMPAC/MOPAC program is used to calculate the electronic energies of the optimized sugars. The calculated results are discussed within the aspect of anomeric and solvation effects. In the cyclic versus open-chain glucose discussion, the theoretical results are compared with the spectral (NMR and IR) results of glucose. To conclude our study, a preliminary work on the united atom force field calculation is carried out by estimating the volume of the sugar heads represented as spherical and ellipsoidal models.The α and β-forms of different saccharides are randomly selected to calculate their minimum energies using molecular mechanics (MM) methodology. The cff91-force field is used to optimize the sugars, employing the Newton-Raphson minimization method. ln addition, the AMPAC/MOPAC program is used to calculate the electronic energies of the optimized sugars. The calculated results are discussed within the aspect of anomeric and solvation effects. In the cyclic versus open-chain glucose discussion, the theoretical results are compared with the spectral (NMR and IR) results of glucose. To conclude our study, a preliminary work on the united atom force field calculation is carried out by estimating the volume of the sugar heads represented as spherical and ellipsoidal models.

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Published

26-04-2001

How to Cite

Mainal, A., Hashim, R., & Mahmood, K. (2001). Molecular modeling of some mono-and disaccharides. Malaysian Journal of Science (MJS), 20(1), 77–90. Retrieved from https://jml.um.edu.my/index.php/MJS/article/view/8781

Issue

Vol. 20 No. 1 (2001)

Section

Original Articles

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