Theoretical insights into the interaction mechanism between proteins and SWCNTs: adsorptions of tripeptides GXG on SWCNTs.
Theoretical insights into the interaction mechanism between proteins and SWCNTs: adsorptions of tripeptides GXG on SWCNTs.
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DOI：
10.1021/jp903315n
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发表时间：
2009-07-16
期刊：
影响因子：
--
通讯作者：
Ai H
中科院分区：
文献类型：
--
作者：
Wang Y;Ai H
用MPWB1K和MP2方法系统地研究了九种三聚体GXG在(10，0)单壁碳纳米管C54H18和C54上的吸附行为。隐式CPCM模型考虑了溶剂的影响。其目的是对蛋白质与单壁碳纳米管(SWCNT)之间的相互作用机制提供新的见解。结果表明，溶剂效应和SWCNT模型的氢饱和性对两种荷电三肽的吸附强度有很大影响。在气相中，GKG在C54H18表面的吸附最强(MP2水平下的吸附能为-29.3kcal/mol)，而带负电的GDG在C54上的吸附最强(吸附能为-30.4kcal/mol)。然而，由于强烈的溶剂化作用，带电残基(D和K)在水溶液中的C54H18和C54表面上的吸附要么很弱，要么甚至没有结合。两个中性亲水残基(N和S)在气相中对C54H18有吸附作用(AE分别为-3.3kcal/mol和-4.2kcal/mol)，而在水溶液中不能吸附在SWCNT上(在MP2+CPCM时，AE为+0.3kcal/mol)。这五种疏水残基在SWCNT上表现出较强的吸附能力，尤其是对三种芳香族残基(GFG、GYG和GWG)，无论是在气相还是在溶液中，都表现出较强的吸附能力。这些结果表明，总的来说，蛋白质中的芳香族基团在碳纳米管的功能化过程中起着非常重要的作用，这基本支持了相关的实验观察。此外，GXG在纯SWCNT上的吸附离不开电子关联，其中三个芳香族残基的电子关联效应最大。目前的研究提供了强有力的证据表明，对于通过蛋白质实现的CNT功能化，疏水相互作用和van der Waals很可能是主要驱动力。
Adsorptions of nine tripetides GXG, ranging from negatively (D) and positively (K) charged, to hydrophilic (N and S), and to hydrophobic (G, V, F, W, and Y) residues, on the two cluster models (C54H18 and C54) of (10,0) SWCNT are systemically investigated with MPWB1K and MP2 methods. The solvent effects are taken into account with implicit CPCM model. The objective is to provide novel insights into the interaction mechanism between proteins and single-walled carbon nanotube (SWCNT). Results reveal that the adsorption strength of two charged tripeptides is greatly affected by solvent effect and the Hydrogen-saturability of the SWCNT models. In gas phase, on the surface of C54H18 GKG has the strongest adsorption (Adsorption energy: -29.3 kcal/mol at MP2 level), whereas the adsorption of the negatively charged GDG is the strongest on C54 (AE: -30.4 kcal/mol with MP2). However, because of strong solvation the adsorptions of the charged residues (D and K) on both C54H18 and C54 surfaces in aqueous solution are either rather weak or even unbound. The two neutral hydrophilic residues (N and S) exhibit adsorptions on C54H18 in gas phase (AE: -3.3 and -4.2 kcal/mol), yet unable to adsorb on SWCNT in aqueous solution (AE: +0.3kcal/mol at MP2+CPCM). The five hydrophobic residues present relatively strong adsorption on SWCNT, especially for the three aromatic residues (GFG, GYG and GWG), regardless of CNT models and in gas phase or solution. These results indicate that in general the aromatic groups of proteins would play very important role on functionalizing CNT, which basically support the relevant experimental observations. In addition, the electron correlation is essential for adsorptions of GXG on pristine SWCNT, and the three aromatic residues have the highest electron correlation effects. The present investigation provides a strong evidence that for the functionalization of CNT via proteins it is most likely that hydrophobic interaction and van der Waals are the dominant driving forces.
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