Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100, People's Republic China.
J Comput Chem. 2013 Sep 5;34(23):2032-40. doi: 10.1002/jcc.23362. Epub 2013 Jun 26.
The anisotropic effects and short-range quantum effects are essential characters in the formation of halogen bonds. Since there are an array of applications of halogen bonds and much difficulty in modeling them in classical force fields, the current research reports solely the polarizable ellipsoidal force field (PEff) for halogen bonds. The anisotropic charge distribution was represented with the combination of a negative charged sphere and a positively charged ellipsoid. The polarization energy was incorporated by the induced dipole model. The resulting force field is "physically motivated," which includes separate, explicit terms to account for the electrostatic, repulsion/dispersion, and polarization interaction. Furthermore, it is largely compatible with existing, standard simulation packages. The fitted parameters are transferable and compatible with the general AMBER force field. This PEff model could correctly reproduces the potential energy surface of halogen bonds at MP2 level. Finally, the prediction of the halogen bond properties of human Cathepsin L (hcatL) has been found to be in excellent qualitative agreement with the cocrystal structures.
各向异性效应和短程量子效应是形成卤键的重要特征。由于卤键有一系列的应用，并且在经典力场中对其进行建模具有很大的难度，因此目前的研究报告仅涉及极化椭球力场 (PEff) 用于卤键。各向异性电荷分布通过带负电荷的球体和带正电荷的椭球的组合来表示。极化能通过诱导偶极子模型来计算。所得力场“具有物理意义”，其中包含单独的、明确的项来描述静电、排斥/色散和极化相互作用。此外，它与现有的标准模拟包具有很大的兼容性。拟合参数具有可转移性并且与通用 AMBER 力场兼容。该 PEff 模型可以在 MP2 水平上正确再现卤键的势能表面。最后，发现对人组织蛋白酶 L (hcatL) 的卤键性质的预测与共晶结构具有极好的定性一致性。
