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Theoretical Calculation on a Simplified Molecular Structure of Phycobiliprotein
Min Zhan1,2, Jiang-Wei Cheng1,2, You-Dong Cao1,2, You-Heng Wu1,2, Yun-Huai Zhang1,2*
1Chemistry and Chemical Engineering, Chongqing University, Chongqing 400030, China;2Chongqing Key Laboratory of Natural Ecosystem Structure and System Simulation of Three Gorges Reservoir Area, Chongqing 400030, China
Abstract: Phycobiliprotein (PC) is a special pigment-protein in cyanobacteria. In this study， the geometric structure of this typical biological macromolecule PC was optimized and simplified firstly. Then by calculating the frequency of the molecule， no imaginary frequency appeared. The energy， ultraviolet spectroscopy， and infrared spectroscopy (IR) of the simplified PC molecule were calculated using the modified neglect of diatomic overlap parametric method 3 (PM3)， hartree-fock (HF) and density functional theory (DFT) respectively. The results showed that the relative positions of active groups were approaching to the actual measured positions， and this proved that the calculated values were close to actual values.
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