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The interactions between proteins/peptides and materials are crucial to research and development in many biomedical engineering fields.The energetics of such interactions are key in the evaluation of new proteins/peptides and materials.Much research has recently focused on the quality of free energy profiles by Jarzynskis equality,a widely used equation in biosystems.In the present work,considerable discrepancies were observed between the results obtained by Jarzynskis equality and those derived by umbrella sampling in biomaterial-water model systems.Detailed analyses confirm that such discrepancies turn up only when the target molecule moves in the high-density water layer on a material surface.Then a hybrid scheme was adopted based on this observation.The agreement between the results of the hybrid scheme and umbrella sampling confirm the former observation,which indicates an approach to a fast and accurate estimation of adsorption free energy for large biomaterial interfacial systems.