Molecular Mechanism of Selective Binding of Peptides to Silicon Surface

详细信息    查看全文

• 作者：Sathish Kumar Ramakrishnan ; Marta Martin ; Thierry Cloitre ; Lucyna Firlej ; Csilla Gergely
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2014
• 出版时间：July 28, 2014
• 年：2014
• 卷：54
• 期：7
• 页码：2117-2126
• 全文大小：721K
• ISSN：1549-960X

文摘

Despite extensive recent research efforts on material-specific peptides, the fundamental problem to be explored yet is the molecular interactions between peptides and inorganic surfaces. Here we used computer simulations (density functional theory and classical molecular dynamics) to investigate the adsorption mechanism of silicon-binding peptides and the role of individual amino acids in the affinity of peptides for an n-type silicon (n⁺-Si) semiconductor. Three silicon binding 12-mer peptides previously elaborated using phage display technology have been studied. The peptides鈥?conformations close to the surface have been determined and the best-binding amino acids have been identified. Adsorption energy calculations explain the experimentally observed different degrees of affinity of the peptides for n⁺-Si. Our residual scanning analysis demonstrates that the binding affinity relies on both the identity of the amino acid and its location in the peptide sequence.