A density fitting scheme for the fast evaluation of molecular electrostatic potential,Journal of Computational Chemistry

当前位置： X-MOL 学术 › J. Comput. Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

A density fitting scheme for the fast evaluation of molecular electrostatic potential
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-11-21 , DOI: 10.1002/jcc.27042
Yingfeng Zhang _{1,

2} , Jian Zhao ₃

Affiliation

Molecular electrostatic potential (MEP) is a significant and crucial physical quantity that can be applied to a large number of scenarios, such as the prediction of nucleophilic or electrophilic attacks, fitting atomic charges, σ-hole, and so forth. The computational cost for the MEP has an O(N²) scaling with the increase of atoms, which is intractable and laborious for macromolecules. Herein, a density fitting molecular electrostatic potential (DF-MEP) is used to reduce the computational costs for the macromolecular MEP. It is found that the accuracy of DF-MEP is almost identical to the conventional molecular electrostatic potential (Conv-MEP), while the computational costs can be reduced to an O(N) scaling, for example, the computational time of 699,200 grids for the Trp-cage molecule (304 atoms) only takes 16.6 s at the B3LYP-D3(BJ)/def2-SVP level of theory with 16 CPU cores compared with 3060.2 s for the Conv-MEP method.

中文翻译：

一种快速评估分子静电势的密度拟合方案

分子静电势（Molecular electrostatic potential，MEP）是一个重要而关键的物理量，可以应用于大量场景，例如亲核或亲电攻击的预测、拟合原子电荷、σ-空穴等。MEP 的计算成本随着原子的增加呈O ( N ² ) 比例，这对于大分子来说是棘手且费力的。在此，密度拟合分子静电势 (DF-MEP) 用于降低大分子 MEP 的计算成本。发现 DF-MEP 的精度几乎与传统的分子静电势 (Conv-MEP) 相同，而计算成本可以降低到O ( N）缩放，例如，Trp-cage 分子（304 个原子）的 699,200 个网格的计算时间在 B3LYP-D3(BJ)/def2-SVP 理论水平上仅需要 16.6 s，具有 16 个 CPU 内核，而 3060.2 s 为Conv-MEP 方法。

更新日期：2022-11-21

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11