Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement, UMR8587 CNRS, Université d'Evry val d'Essonne, Blvd F. Mitterrand, Bat. Maupertuis, 91025 Evry Cedex, France..
Phys Chem Chem Phys. 2010 Apr 14;12(14):3501-10. doi: 10.1039/b924025j.
Following our work on the phosphorylated deprotonated serine amino acid pSerH(-) [J. Chem. Theory Comput., 2009, 5, 2388], we investigate here the room temperature infrared spectroscopy of pSerH(+) (phosphorylated protonated serine) in the gas phase in relation with IR-MPD experiment. To that end, DFT-based Car-Parrinello molecular dynamics (DFTMD) are performed, giving a direct probe of vibrational anharmonicities. Agreement and disagreement with the experiment are explored in the light of DFT/functional, vibrational mode couplings and potential energy surface anharmonicities. Trends on the phosphate vibrational signatures in relation with its protonation state and environment are analysed, for the purpose of transferability into more complex phosphorylated peptide chains.
继我们对磷酸化去质子化丝氨酸氨基酸 pSerH(-)[J. Chem. Theory Comput., 2009, 5, 2388] 的研究之后，我们在这里研究了气相中 pSerH(+)（磷酸化质子化丝氨酸）的室温红外光谱，与 IR-MPD 实验有关。为此，进行了基于 DFT 的 Car-Parrinello 分子动力学（DFTMD），直接探测了振动非谐性。根据 DFT/函数、振动模式耦合和势能面非谐性，探讨了与实验的一致性和分歧。分析了磷酸盐振动特征与其质子化状态和环境的关系，以便将其转移到更复杂的磷酸化肽链中。
