Pandey R B, Heinz Hendrik, Feng Jie, Farmer Barry L, Slocik Joseph M, Drummy Lawrence F, Naik Rajesh R
Department of Physics and Astronomy, University of Southern Mississippi, Hattiesburg, MS 39406, USA.
Phys Chem Chem Phys. 2009 Mar 28;11(12):1989-2001. doi: 10.1039/b816187a. Epub 2009 Jan 26.
Monte Carlo simulations are performed to study adsorption and desorption of coarse-grained peptide chains on generic gold and palladium surfaces in the presence of solvent. The atomistic structural details are ignored within the amino acid residues; however, their specificity and hydrophobicity are incorporated via an interaction matrix guided by atomistic simulation. Adsorption probabilities of the peptides A3, Flg, Pd2, Pd4, Gly10, Pro10 on gold and palladium surfaces are studied via analysis of the mobility of each residue, the interaction energy with the surface, profiles of the proximity to the surface, the radius of gyration, and comparisons to homopolymers. In contrast to the desorption of Gly10 and Pro10 (with faster global dynamics), peptides Pd2, Pd4, Flg, and A3 exhibit various degrees of adsorption on gold and palladium surfaces (with relatively slower dynamics). Adsorption on both gold and palladium occurs through aromatic anchoring residues Tyr2 and Phe12 in A3, Tyr2 in Flg, Phe2, His10 and His12 in Pd2, and His6 and His11 in Pd4. A lower (more negative) surface-interaction energy of these residues and lower mobility on palladium lead us to conclude that they are slightly more likely to be adsorbed on palladium surfaces than on gold.
进行蒙特卡罗模拟以研究在有溶剂存在的情况下，粗粒化肽链在普通金和钯表面上的吸附和解吸。氨基酸残基内部的原子结构细节被忽略；然而，它们的特异性和疏水性通过由原子模拟引导的相互作用矩阵来体现。通过分析每个残基的迁移率、与表面的相互作用能、与表面的接近程度分布、回转半径以及与均聚物的比较，研究了肽A3、Flg、Pd2、Pd4、Gly10、Pro10在金和钯表面上的吸附概率。与Gly10和Pro10的解吸（具有更快的整体动力学）不同，肽Pd2、Pd4、Flg和A3在金和钯表面上表现出不同程度的吸附（动力学相对较慢）。在金和钯上的吸附都是通过A3中的芳香族锚定残基Tyr2和Phe12、Flg中的Tyr2、Pd2中的Phe2、His10和His12以及Pd4中的His6和His11发生的。这些残基较低的（更负的）表面相互作用能以及在钯上较低的迁移率使我们得出结论，它们在钯表面上被吸附的可能性略高于在金表面上。
