Specific material recognition by small peptides mediated by the interfacial solvent structure.
Specific material recognition by small peptides mediated by the interfacial solvent structure.
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DOI：
10.1021/ja210744g
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发表时间：
2012-01
影响因子：
15
通讯作者：
J. Schneider;L. Ciacchi
中科院分区：
文献类型：
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作者：
J. Schneider;L. Ciacchi
我们提出的证据表明，特定的材料识别小肽是由本地溶剂密度变化在固/液界面，感测的侧链残基与原子级精度。特别是，我们揭示了起源的选择性的结合基序RKLPDA的钛硅使用的metadaptics和转向分子动力学模拟相结合，获得吸附自由能和粘附力与相应的实验定量一致。为了准确的描述，我们采用了现实的模型的原生氧化的表面，超越了常用的完美的晶体表面。这些结果对纳米技术和材料科学应用具有深远的影响，为材料选择性肽序列的合理设计提供了以前缺失的结构-功能关系。
We present evidence that specific material recognition by small peptides is governed by local solvent density variations at solid/liquid interfaces, sensed by the side-chain residues with atomic-scale precision. In particular, we unveil the origin of the selectivity of the binding motif RKLPDA for Ti over Si using a combination of metadynamics and steered molecular dynamics simulations, obtaining adsorption free energies and adhesion forces in quantitative agreement with corresponding experiments. For an accurate description, we employ realistic models of the natively oxidized surfaces which go beyond the commonly used perfect crystal surfaces. These results have profound implications for nanotechnology and materials science applications, offering a previously missing structure-function relationship for the rational design of materials-selective peptide sequences.