Electric dipole moments of globular proteins: measurement and calculation with NMR and X-ray databases
Electric dipole moments of globular proteins: measurement and calculation with NMR and X-ray databases
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球状蛋白质的电偶极矩：利用 NMR 和 X 射线数据库进行测量和计算
DOI：
10.1016/s0022-3093(02)01255-3
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发表时间：
2002
影响因子：
3.5
通讯作者：
S. Takashima
中科院分区：
文献类型：
--
作者：
S. Takashima
使用 NMR 和 X 射线数据库计算小蛋白质的电偶极矩，并与实验结果进行比较。蛋白质分子的偶极矩由表面电荷偶极矩和极性侧链产生的核心偶极矩组成。表面电荷偶极矩的计算包括两个步骤：(A) 计算极性基团的 pK 位移；(B) 使用静电位移补偿的 pK 计算偶极矩。与 X 射线数据库不同，由于溶液中蛋白质分子构象的可变性，NMR 数据库由许多模型组成。蛋白质的结构通过二维或三维图以图形方式呈现。特别有趣的是使用叠加图的图形表示。 NMR和X射线数据库计算的偶极矩与测量的偶极矩非常吻合。
The electric dipole moments of small proteins are computed using NMR as well as X-ray databases and compared with experimental results. The dipole moment of protein molecules consists of a surface charge dipole moment and the core dipole moment due to polar side chains. The computation of surface charge dipole moment consists of two steps: (A) calculation of the pK shifts of polar groups and (B) calculation of the dipole moment using pKs compensated for electrostatic shifts. Unlike X-ray databases, NMR databases consist of a number of models due to the variability of the conformation of protein molecules in solution. The structure of proteins is presented graphically by two- or three-dimensional diagrams. Of particular interest is the graphic presentation using a superposition diagram. The dipole moments calculated by NMR and X-ray databases are in good agreement with measured dipole moments.