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首页> 外文期刊>Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry >Effect of Na, K, Ca, Mg, Fe and Zn on the Structure and Physical Parameters of Protein
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Effect of Na, K, Ca, Mg, Fe and Zn on the Structure and Physical Parameters of Protein

机译：Na，K，Ca，Mg，Fe和Zn对蛋白质结构和物理参数的影响

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The amino acid alanine is choosen as a model molecule for protein structure. To study the effect of metals upon protein Na, K, Ca, Mg, Fe and Zn were respectively coordinated to alanine through the H-bonding of Carboxyl group. Both Na and K are coordinated with one alanine unit while Ca, Mg, Fe and Zn are coordinated with two alanine units. Calculations are conducted with density functional theory at B3LYP/6-31g(d,p) level of theory. The geometrical parameters are calculated including bond lengths and bond angle of COOH group. The total dipole moment, HOMO/LUMO band gap energy and C=O vibration of COOH group are also calculated. Results indicate that, the bond length LC-O is decreased while LC=O and LO-H are increased, a shift in the characteristic band of carboxyl group (C=O) toward lower wavenumbers is recorded. The total dipole moment and band gap energy are changed. It could be concluded that the studied elements are changing both the structural, Physical and vibrational characteristics of protein.
机译：氨基酸丙氨酸被选作蛋白质结构的模型分子。为了研究金属对蛋白质的影响，Na，K，Ca，Mg，Fe和Zn通过羧基的H键分别与丙氨酸配位。 Na和K均与一个丙氨酸单元配位，而Ca，Mg，Fe和Zn均与两个丙氨酸单元配位。使用密度泛函理论以B3LYP / 6-31g（d，p）的理论水平进行计算。计算出包括COOH基团的键长和键角在内的几何参数。还计算了总偶极矩，HOMO / LUMO带隙能量和COOH基团的C = O振动。结果表明，键长LC-O减小，而LC = O和LO-H增加，记录了羧基（C = O）的特征带向较低波数的偏移。总偶极矩和带隙能量发生了变化。可以得出结论，所研究的元素正在改变蛋白质的结构，物理和振动特性。

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