Quantum chemical vibrational analysis of the chromophore of bacteriorhodopsin
Quantum chemical vibrational analysis of the chromophore of bacteriorhodopsin
复制标题
细菌视紫红质发色团的量子化学振动分析
DOI：
10.1021/j100384a017
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发表时间：
1990
期刊：
影响因子：
--
通讯作者：
K. Schulten
中科院分区：
文献类型：
--
作者：
M. Grossjean;P. Tavan;K. Schulten
用量子化学振动分析方法解释了细菌视紫红质（BR）中视网膜发色团的振动光谱。发色团由半经验MNDO哈密顿量（修正忽略双原子重叠）表示，该哈密顿量使用哈特里-福克波函数描述所有价电子。的MNDO力场的基础上的描述中的错误的主要来源被确定。结果表明，误差主要是由于忽略了电子关联的影响。只有考虑电子相关效应，才能对BR发色团的振动光谱有正确的理解。
Vibrational spectra of the retinal chromophore in bacteriorhodopsin (BR) are interpreted by a quantum chemical vibrational analysis. The chromophore is represented by a semiempirical MNDO Hamiltonian (modified neglect of diatomic overlap) that describes all valence electrons using Hartree-Fock wave functions. The main sources of errors in a description based on the MNDO force field are identified. The authors show that the errors are mainly due to the neglect of the effects of electron correlation. A proper understanding of vibrational spectra of the BR chromophore can be obtained only if effects of electron correlation are taken into account.