Research School of Biology, The Australian National University, Canberra, ACT 0200, Australia.
Chem Commun (Camb). 2012 Sep 14;48(71):8958-60. doi: 10.1039/c2cc32240d. Epub 2012 Jul 27.
Molecular dynamics simulations were used to investigate the binding of four different 2,4,6-triarylpyridines to G-quadruplex DNA. Both the binding free energies, and the kinetics of binding are required to explain the measured degree of ligand induced stabilisation of the compounds, with bulky substituents having the potential to prevent the ligand from reaching the lowest energy binding site.
采用分子动力学模拟研究了四种不同的 2,4,6-三芳基吡啶与 G-四链体 DNA 的结合。为了解释所测量的配体诱导化合物稳定化程度，需要考虑结合自由能和结合动力学，具有较大取代基的配体可能阻止配体到达最低能量结合位。
