title: Impact of interfacial high-density water layer on accurate estimation of adsorption free energy by Jarzynski's equality.
abstract: 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 Jarzynski's equality, a widely used equation in biosystems. In the present work, considerable discrepancies were observed between the results obtained by Jarzynski's 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 confirms the former observation, which indicates an approach to a fast and accurate estimation of adsorption free energy for large biomaterial interfacial systems.
authors: Soft Matter Research Center and Department of Chemistry, Zhejiang University, Hangzhou 310027, People's Republic of China.
authors: Zhisen
authors: Z
authors: Zhang
authors: Soft Matter Research Center and Department of Chemistry, Zhejiang University, Hangzhou 310027, People's Republic of China.
authors: Tao
authors: T
authors: Wu
authors: Soft Matter Research Center and Department of Chemistry, Zhejiang University, Hangzhou 310027, People's Republic of China.
authors: Qi
authors: Q
authors: Wang
authors: Qiushi Academy for Advanced Studies, Zhejiang University, Hangzhou 310027, People's Republic of China.
authors: Haihua
authors: H
authors: Pan
authors: Department of Chemistry and Center for Biomaterials and Biopathways, Zhejiang University, Hangzhou 310027, People's Republic of China.
authors: Ruikang
authors: R
authors: Tang
mesh_terms: D000327:Adsorption; D056004:Molecular Dynamics Simulation; D009842:Oligopeptides / Q000737:chemistry*; D011338:Probability Theory; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D009842:Oligopeptides; D014867:Water; C047981:arginyl-glycyl-aspartic acid