Coto Pedro B, Martí Sergio, Oliva Mónica, Olivucci Massimo, Merchán Manuela, Andrés Juan
J Phys Chem B. 2008 Jun 19;112(24):7153-6. doi: 10.1021/jp711396b. Epub 2008 May 29.
We discuss the role of the protein in controlling the absorption spectra of photoactive yellow protein (PYP), the archetype xanthopsin photoreceptor, using quantum mechanics/molecular mechanics (QM/MM) methods based on ab initio multireference perturbation theory, combined with molecular dynamics (MD) simulations. It is shown that in order to get results in agreement with the experimental data, it is necessary to use a model that allows for a proper relaxation of the whole system and treats the states involved in the electronic spectrum in a balanced way, avoiding biased results due to the effect of nonrepresentative electrostatic interactions on the chromophore.
我们使用基于从头算多参考微扰理论的量子力学/分子力学（QM/MM）方法，并结合分子动力学（MD）模拟，来讨论该蛋白质在控制光活性黄色蛋白（PYP，原型视黄醛光感受器）吸收光谱中的作用。结果表明，为了得到与实验数据相符的结果，有必要使用一种模型，该模型能够使整个系统进行适当的弛豫，并以平衡的方式处理电子光谱中涉及的状态，避免由于非代表性静电相互作用对发色团的影响而产生有偏差的结果。
