Conformational flexibility of N-glycan in water studied by replica-exchange molecular dynamics simulation

摘要

N-glycan plays an important role in the recognition process regulating higher order biological functions such as cell-to-cell communications. In general, glycan consists of rigid saccharide units linked together through flexible glycosidic bonds and this arrangement gives rise to multiple conformers in solution. Experimental evidences insist that each receptor protein recognizes one distinct conformer (a particular "key") among multiple conformers ("bunch of keys"). To clarify this, atomically detailed structural information of N-glycans is necessary, which is not normally accessible by experiment.