Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland.
Nitric Oxide. 2011 Nov 30;25(4):373-80. doi: 10.1016/j.niox.2011.08.004. Epub 2011 Sep 16.
The potential nitric oxide scavenging activity of polyhydroxylated derivative of fullerene C(60)(OH)(24), called fullerenol, has been tested using the computer simulation (MD) method. The study is motivated by the expected diverse biological applications of water-soluble fullerenols. The static structure factor of the nitric oxide and fullerenol mixture in water solvent, related to the neutron scattering experiment, has been calculated and discussed. The distribution of nitric oxide NO molecules near fullerenol in water solution have been observed by calculating the partial radial distribution function at several temperatures, from 300 to 325K. The slight uptake of nitric oxide molecules by fullerenol has been detected at physiological temperature T=310K. The temperature dependence of the nitric oxide scavenging by fullerenol has been estimated.
采用计算机模拟（MD）方法测试了多羟基化富勒烯 C(60)(OH)(24)（称为富勒醇）的潜在一氧化氮清除活性。这项研究的动机是预期水溶性富勒醇在生物医学中有多种应用。已经计算并讨论了与中子散射实验相关的水中一氧化氮和富勒醇混合物的静态结构因子。通过计算几个温度（从 300 到 325K）下的部分径向分布函数，观察了水溶液中富勒醇附近一氧化氮 NO 分子的分布。在生理温度 T=310K 时，检测到富勒醇对一氧化氮分子的轻微吸收。估计了富勒醇清除一氧化氮的温度依赖性。
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