Effect of Polymerization Degree on Solvation Free Energy of Glucose Oligomer using Molecular Dynamics Simulation

• Main Author: Santoso, Aji
• Format: Final Project
• Language: Indonesia
• Subjects: Kimia
• Online Access: https://digilib.itb.ac.id/gdl/view/38467
• Institution: Institut Teknologi Bandung

Glucose is a simple molecule found in nature. Based on the degree of polymerization. glucose monomers can fonn linear polysaccharides in the fomt of cellulose. With different degrees of pol ymerization. the propetlies of the monomers differ. Glucose has the ability to dissohe v.ell in water. v.hlle cellul ose is not soluble in water even though it has quite a l ot of h ydro\.> groups. The degree of glucose pol:rmeri7..ation is indicated to be a factor in the difference in solubiht) . Therefore. this study '"as conducted to calculate the ability of glucoe monomers and oligomers to dissohe in water using solvation of Gibbs free energ_) ( G). The magmtude of \G tS calcu.lated using molecular dynamics simu.l attons '>\ tth GROMACS software. \1onomer compounds and glucose oligomers are dissolved in I 000 water molecules at 300 K Then the dissolution llG production process is can•ied out, resultmg m G values of the monomer. tnmer. pentamer. and dodecamer systems of -1 9.9:- 35.7-l: -53.32. -70.96 in units of J..j mol. The monomer structw•e and glucose oligomer in the dtssolution process '>\ere also analyzed to see the relau onshtp wtth the value of G The results shO\\ a spontaneous dissolution process on all simul ated systems. In addition. there were also significant sn•uctural changes tn the glucose dodecamer system.