Research Interest:
Molecular modeling is a powerful methodology for analyzing three dimensional (3D) structures of interacting biological macromolecules. There are numerous ways in which molecular modeling methods have been used to address problems in structural biology. Molecular modeling is not yet widely gained sufficient appreciation as an integral component of structure determination by NMR spectroscopy and X-ray crystallography. However, crystallographic information is, in most cases, scarcely available, due to the difficulty in solving crystal structures. We have considered some of the numerous ways in which modeling can be utilized to interpret and rationalize experimental data and in constructing hypotheses that can be experimentally verified. Modeling carbohydrate-ligands and carbohydrate-carbohydrate complexes are also described and examples of their applications given. Our present study is meaningful in target-ligands evaluation for the development of biosensor development as well as for vaccine production. |
