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Molecular dynamics simulation studies on the interaction of type i collagen telopeptides with cyclodextrins

Author: 
Lavanya Gunamalai and Jaynthy, C.
Subject Area: 
Physical Sciences and Engineering
Abstract: 

Molecular Dynamics (MD) simulations is computational methods of studying physical movements of molecules, atoms in Nitrogen body. Montecarlo method of simulating the molecules are more common and widely used for bio-molecules on other hand it is numerical methods of predicting the realistic motion of the atoms in biological system. In this current study ,collagen the commercial important peptides were chosen for the molecular modeling studies in Insilco analysis. The complex form of N and C telopeptides of α-I collagen (I) and α-II collagen (I) with α and β cyclodextrin(CD) and water molecules were studied using simulation program available in discovery studio 2.01v. Finally it was observed that (α(I)-C - α CD) and (α(I)-C - β CD) has the maximum value for the total energy, electrostatic energy and Van der Waals energy. This also may be due to the presence of more amino acid residues when compared with other peptide fragments.

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