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| Adsorption of His-tagged peptide to Ni, Cu and Au (100) surfaces: Molecular dynamics simulation | |
Yang ZY(杨振宇) ; Zhao YP(赵亚溥); Zhao, YP (reprint author), Chinese Acad Sci, Inst Mech, State Key LNM, Beijing 100080, Peoples R China.
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| Source Publication | Engineering Analysis With Boundary Elements
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| 2007 | |
| Volume | 31Issue:5Pages:402-409 |
| ISSN | 0955-7997 |
| Abstract | Molecular dynamics (MD) simulations are performed to study the interaction of His-tagged peptide with three different metal surfaces in explicit water. The equilibrium properties are analyzed by using pair correlation functions (PCF) to give an insight into the behavior of the peptide adsorption to metal surfaces in water solvent. The intermolecular interactions between peptide residues and the metal surfaces are evaluated. By pulling the peptide away from the peptide in the presence of solvent water, peeling forces are obtained and reveal the binding strength of peptide adsorption on nickel, copper and gold. From the analysis of the dynamics properties of the peptide interaction with the metal surfaces, it is shown that the affinity of peptide to Ni surface is the strongest, while on Cu and An the affinity is a little weaker. In MD simulations including metals, the His-tagged region interacts with the substrate to an extent greater than the other regions. The work presented here reveals various interactions between His-tagged peptide and Ni/Cu/Au surfaces. The interesting affinities and dynamical properties of the peptide are also derived. The results give predictions for the structure of His-tagged peptide adsorbing on three different metal surfaces and show the different affinities between them, which assist the understanding of how peptides behave on metal surfaces and of how designers select amino sequences in molecule devices design. (c) 2007 Elsevier Ltd. All rights reserved. |
| Keyword | Molecular Dynamics Adsorption His-tagged Peptide Pair Correlation Function Root Mean Square Displacement/deviation Nanotechnology Scanning-tunneling-microscopy Dna-molecules Energy Behavior Kinetics Biology Force Water |
| DOI | 10.1016/j.enganabound.2006.07.012 |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000246078200003 |
| WOS Keyword | SCANNING-TUNNELING-MICROSCOPY ; DNA-MOLECULES ; ENERGY ; BEHAVIOR ; KINETICS ; BIOLOGY ; FORCE ; WATER |
| WOS Research Area | Engineering ; Mathematics |
| WOS Subject | Engineering, Multidisciplinary ; Mathematics, Interdisciplinary Applications |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/33995 |
| Collection | 力学所知识产出(1956-2008) |
| Corresponding Author | Zhao, YP (reprint author), Chinese Acad Sci, Inst Mech, State Key LNM, Beijing 100080, Peoples R China. |
| Recommended Citation GB/T 7714 | Yang ZY,Zhao YP,Zhao, YP . Adsorption of His-tagged peptide to Ni, Cu and Au (100) surfaces: Molecular dynamics simulation[J]. Engineering Analysis With Boundary Elements,2007,31,5,:402-409. |
| APA | 杨振宇,赵亚溥,&Zhao, YP .(2007).Adsorption of His-tagged peptide to Ni, Cu and Au (100) surfaces: Molecular dynamics simulation.Engineering Analysis With Boundary Elements,31(5),402-409. |
| MLA | 杨振宇,et al."Adsorption of His-tagged peptide to Ni, Cu and Au (100) surfaces: Molecular dynamics simulation".Engineering Analysis With Boundary Elements 31.5(2007):402-409. |
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