Elstner Marcus, Cui Qiang, Munih Petra, Kaxiras Efthimios, Frauenheim Thomas, Karplus Martin
Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA.
J Comput Chem. 2003 Apr 15;24(5):565-81. doi: 10.1002/jcc.10201.
Parameters for the zinc ion have been developed in the self-consistent charge density functional tight-binding (SCC-DFTB) framework. The approach was tested against B3LYP calculations for a range of systems, including small molecules that contain the typical coordination environment of zinc in biological systems (cysteine, histidine, glutamic/aspartic acids, and water) and active site models for a number of enzymes such as alcohol dehydrogenase, carbonic anhydrase, and aminopeptidase. The SCC-DFTB approach reproduces structural and energetic properties rather reliably (e.g., total and relative ligand binding energies and deprotonation energies of ligands and barriers for zinc-assisted proton transfers), as compared with B3LYP/6-311+G** or MP2/6-311+G** calculations.
锌离子的参数已在自洽电荷密度泛函紧束缚（SCC-DFTB）框架下得到了发展。该方法针对一系列体系的B3LYP计算进行了测试，这些体系包括含有生物体系中锌的典型配位环境的小分子（半胱氨酸、组氨酸、谷氨酸/天冬氨酸和水）以及多种酶如乙醇脱氢酶、碳酸酐酶和氨肽酶的活性位点模型。与B3LYP/6-311+G或MP2/6-311+G计算相比，SCC-DFTB方法相当可靠地再现了结构和能量性质（例如，配体的总结合能和相对结合能、配体的去质子化能以及锌辅助质子转移的势垒）。
