Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Sakyo-ku, Kyoto, 606-8103, Japan.
Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki, 305-8568, Japan.
J Comput Chem. 2017 Mar 15;38(7):406-418. doi: 10.1002/jcc.24693.
The three-body fragment molecular orbital (FMO3) method is formulated for density-functional tight-binding (DFTB). The energy, analytic gradient, and Hessian are derived in the gas phase, and the energy and analytic gradient are also derived for polarizable continuum model. The accuracy of FMO3-DFTB is evaluated for five proteins, sodium cation in explicit solvent, and three isomers of polyalanine. It is shown that FMO3-DFTB is considerably more accurate than FMO2-DFTB. Molecular dynamics simulations for sodium cation in water are performed for 100 ps, yielding radial distribution functions and coordination numbers. © 2017 Wiley Periodicals, Inc.
三体片段分子轨道（FMO3）方法被公式化为密度泛函紧束缚（DFTB）。在气相中推导出能量、解析梯度和 Hessian，并且还推导出极化连续体模型的能量和解析梯度。FMO3-DFTB 的准确性对于五个蛋白质、明溶剂中的钠离子和丙氨酸的三种异构体进行了评估。结果表明，FMO3-DFTB 比 FMO2-DFTB 准确得多。在水中进行了 100ps 的钠离子分子动力学模拟，得到了径向分布函数和配位数。
