“…Molecular dynamics (MD) simulation studies are widely used in studying the conformational analysis of carbohydrates, proteincarbohydrate interactions, and the dynamical behavior of the complexes (Karplus and McCammon, 2002;Fadda and Woods, 2010;Veluraja et al, 2010;Priyadarzini et al, 2012;Selvin et al, 2012;Venkateshwari and Veluraja, 2012). Modeling of carbohydrates into the binding pocket of proteins and the carbohydrate mediated recognition processes have been reported earlier because of its crucial role in studying the protein-carbohydrate interactions (Weis and Drickamer, 1996;Agostino et al, 2012;Priyadarzini et al, 2012;Sarkar and Pérez, 2012). Hydrogen bonds, hydrophobic contacts, electrostatic interactions, van der Waals, and π-stacking interactions play a major role in the molecular recognition processes of protein-carbohydrate interactions (Hunter and Sanders, 1990;Weis and Drickamer, 1996;Mannhold et al, 2006;Wheeler et al, 2010;Sarkar and Pérez, 2012).…”