Guerra Federico, Adam Suliman, Bondar Ana-Nicoleta
Theoretical Molecular Biophysics, Department of Physics, Freie Universitaet Berlin, Arnimallee 14, D-14195 Berlin, Germany.
Theoretical Molecular Biophysics, Department of Physics, Freie Universitaet Berlin, Arnimallee 14, D-14195 Berlin, Germany.
J Mol Graph Model. 2015 May;58:30-9. doi: 10.1016/j.jmgm.2015.03.001. Epub 2015 Mar 10.
Biological photosynthetic machineries, such as photosystem I, photosystem II, or the bacterial reaction center, use cofactor molecules that absorb light or directly participate in chemical reactions. Accurate description of the structure of the cofactors, and of their interactions with protein groups, is an important step toward understanding how photosynthetic machineries work. Here we revisit the classical force field parameters for chlorophyll-a, pheophytin-a and plastoquinone-9. We present systematic quantum mechanical and classical mechanical computations that lead to a good description of the structure and non-bonded interactions of these cofactors.
生物光合机构，如光系统I、光系统II或细菌反应中心，使用能够吸收光或直接参与化学反应的辅因子分子。准确描述这些辅因子的结构及其与蛋白质基团的相互作用，是迈向理解光合机构工作原理的重要一步。在此，我们重新审视叶绿素-a、脱镁叶绿素-a和质体醌-9的经典力场参数。我们展示了系统的量子力学和经典力学计算，这些计算能够很好地描述这些辅因子的结构和非键相互作用。
