Zhurova Elizabeth A, Zhurov Vladimir V, Kumaradhas Poomani, Cenedese Simone, Pinkerton A Alan
Department of Chemistry, The University of Toledo , Toledo, Ohio 43606, United States.
Department of Physics, Laboratory of Biocrystallography and Computational Molecular Biology, Periyar University , Salem 636 011, India.
J Phys Chem B. 2016 Sep 1;120(34):8882-91. doi: 10.1021/acs.jpcb.6b05961. Epub 2016 Aug 18.
An accurate X-ray diffraction study at 20 K combined with DFT theoretical calculations has been performed for the estriol crystal with two conformationally different molecules in the asymmetric unit. The electron density has been modeled via a multipole expansion, using both experimental and theoretical structure factors, and a topological analysis has been performed. The experimental molecular geometry, hydrogen bonding, atomic charges, dipole moments, and other topological characteristics are compared with those calculated theoretically. In particular, the molecular electrostatic potential has been extracted and compared with those reported for other estrogen molecules exhibiting different binding affinities to the estrogen receptors (ERα and ERβ).
在20K温度下对不对称单元中含有两个构象不同分子的雌三醇晶体进行了精确的X射线衍射研究，并结合密度泛函理论（DFT）进行了理论计算。通过多极展开对电子密度进行建模，同时使用实验和理论结构因子，并进行了拓扑分析。将实验得到的分子几何结构、氢键、原子电荷、偶极矩和其他拓扑特征与理论计算结果进行了比较。特别地，提取了分子静电势，并与报道的其他对雌激素受体（ERα和ERβ）具有不同结合亲和力的雌激素分子的静电势进行了比较。
