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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Calculated vertical ionization energies of the common α-amino acids in the gas phase and in solution
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Calculated vertical ionization energies of the common α-amino acids in the gas phase and in solution

机译:计算气相和溶液中常见α-氨基酸的垂直电离能

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The vertical ionization energies of the low-lying conformers of the α-amino acids found in proteins have been calculated. Geometry optimizations were first performed at the B3LYP/6-311G(d,p) level of theory, and then reoptimized at the MP2/6-311G(d,p) level of theory. Vertical ionization energies were then computed by three methods, electron propagator in the partial third-order (P3) approximation, Outer-Valence-Green's Functions, and by evaluating the difference in the total energy between the cation radical and the neutral amino acid in the geometry of the neutral species. When available, the results are compared to the experimental vertical ionization energies. The vertical ionization energies calculated using the MP2/P3 method gave the best overall agreement with the experimental results. Next, the ionization energies in solution are calculated for the zwitterionic forms of the α-amino acids by using IEFPCM methods. To obtain the vertical ionization energy in solution, it is necessary to use the nonequilibrium polarizable continuum model (NEPCM), the results of which are reported here for the α-amino acids.
机译:已经计算出蛋白质中低位构象的α-氨基酸的垂直电离能。首先在B3LYP / 6-311G(d,p)的理论水平上进行几何优化,然后在MP2 / 6-311G(d,p)的理论水平上进行几何优化。然后通过以下三种方法计算垂直电离能:部分三阶(P3)近似的电子传播子,外价格林函数,以及通过评估阳离子基团和中性氨基酸之间的总能之差中性物种的几何形状。如果可用,将结果与实验垂直电离能进行比较。使用MP2 / P3方法计算的垂直电离能与实验结果具有最佳的整体一致性。接下来,通过使用IEFPCM方法,计算出α-氨基酸的两性离子形式的溶液中的电离能。为了获得溶液中的垂直电离能,有必要使用非平衡极化可连续谱模型(NEPCM),其结果在此报道了α-氨基酸。

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