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Influences of the Size and Hydroxyl Number of Fullerenes/Fullerenols on Their Interactions with Proteins

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Abstract:

In this study, we systematically investigated the interaction of fullerenes/fullerenols with model proteins using a widely used computational docking program Autodock 4.0. We found that interaction existed in all the proteins-fullerene/fullerenol systems investigated here, and contributed greatly to the overall interaction energy. We also found that with the increase of the carbon cage size, the binding strength between proteins and fullerenes/fullerenols increased constantly. In addition, our results show that functionalization of fullerenes with polar groups, such as hydroxyl groups, decreases the binding between proteins and fullerene derivatives. In other words, the more hydroxyl groups on fullerenols, the weaker binding between proteins and fullerenols.

Keywords: FULLERENE; FULLERENOL; INTERACTION; PI-PI; PROTEIN; STACKING

Document Type: Research Article

DOI: https://doi.org/10.1166/jnn.2010.2623

Publication date: 2010-10-01

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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