Computational analysis of carbohydrate recognition based on hybrid QM/MM approach

摘要

Norovirus is a major pathogen of nonbacterial acute gastroenteritis in humans and animals. Molecular interactions between norovirus capsid proteins and the lewis antigens are considered to play a critical role in initiating infection of eukaryotic cells. To clarify the mechanistic details of carbohydrate recognition between the capsid proteins and target carbohydrate antigens, we conducted detailed atomistic molecular simulations based on ab initio QM/MM combined with MD-FEP simulations, with particular emphasis on energetic differences between the wild-type and Gln389Asn mutant capsid P domain protein.