Minimal parameter implicit solvent model for ab initio electronic-structure calculations
Minimal parameter implicit solvent model for ab initio electronic-structure calculations
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DOI：
10.1209/0295-5075/95/43001
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发表时间：
2011-08-01
期刊：
影响因子：
1.8
通讯作者：
Payne, M. C.
中科院分区：
文献类型：
--
作者：
Dziedzic, J.;Helal, H. H.;Payne, M. C.
我们提出了一个基于非齐次泊松方程直接解的完全自洽的从头计算电子结构的隐式溶剂模型。根据Fattebert和Gygi （J. Comput）的公式，溶质腔自然地被定义为电子密度的等值面。化学。， 23(2002) 662)。虽然该模型仅依赖于两个参数，但我们证明，通过使用适当的边界条件和色散排斥贡献，与现有模型相比，对包括中性和带电分子在内的广泛测试集获得的溶剂化能显示出显着的改善。我们的方法是在线性尺度密度泛函理论（DFT）框架中实现的，但不限于此，这为在空前大小的系统上进行自一致隐式溶剂DFT计算开辟了道路，我们通过对2615个原子的蛋白质配体复合物的计算来证明这一点。中国人民解放军版权所有
We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comput. Chem., 23 (2002) 662). While this model depends on only two parameters, we demonstrate that by using appropriate boundary conditions and dispersion-repulsion contributions, solvation energies obtained for an extensive test set including neutral and charged molecules show dramatic improvement compared to existing models. Our approach is implemented in, but not restricted to, a linear-scaling density functional theory (DFT) framework, opening the path for self-consistent implicit solvent DFT calculations on systems of unprecedented size, which we demonstrate with calculations on a 2615-atom protein-ligand complex. Copyright (C) EPLA, 2011