Competing adsorption between hydrated peptides and water onto metal surfaces: From electronic to conformational properties

被引：0

作者：

Ghiringhelli, Luca M. ^{[1
]}

Hess, Berk ^{[1
]}

Van Der Vegt, Nico F. A. ^{[1
]}

Delle Site, Luigi ^{[1
]}

机构：

[1] Max-Planck-Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

来源：

Journal of the American Chemical Society | 2008年 / 130卷 / 40期

关键词：

Inorganic-(bio)organic interfaces are of central importance in many fields of current research. Theoretical and computational tools face the difficult problem of the different time and length scales that are involved and linked in a nontrivial way. In this work; a recently proposed hierarchical quantum-classical scale-bridging approach is further developed to study large flexible molecules. The approach is then applied to study the adsorption of oligopeptides on a hydrophilic Pt(111) surface under complete wetting conditions. We examine histidine sequences; which are well known for their binding affinity to metal surfaces. Based on a comparison with phenylalanine; which binds as strong as histidine under high vacuum conditions but; as we show; has no surface affinity under wet conditions; we illustrate the mediating effects of near-surface water molecules. These contribute significantly to the mechanism and strength of peptide binding. In addition to providing physical-chemical insights in the mechanism of surface binding; our computational approach provides future opportunities for surface-specific sequence design. © 2008 American Chemical Society;

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摘要：

Journal article (JA)

引用

页码：13460 / 13464

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