Fragment Exchange Potential for Realizing Pauli Deformation of Interfragment Interactions

Xin Chen, Jiali Gao, Jiali Gao

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1 Scopus citations

Abstract

In fragment-based methods, the lack of explicit short-range exchange interactions between monomers can result in unphysical deformation in charge density. In this study, we describe a fragment exchange potential (XFP) to explicitly account for interfragmental Pauli deformation. In our implementation, a Kohn-Sham exchange potential is adopted along with the Yukawa potential. The method has been validated by comparison of the computed exchange energies using the XFP potential with results obtained from antisymmetrized fragmental orbitals on the S66×8 data set containing 528 bimolecular interactions of equilibrium and arbitrary geometries. It was also found that it is only necessary to deploy numerical grids on atoms within their van der Waals contacts, significantly reducing the small, albeit extra, computational cost. We anticipate that the XFP presented here may be applied to molecular dynamics simulations of macromolecules using a fragment-based quantum mechanical potential with improved SCF convergence and computational accuracy.

Original languageEnglish (US)
Pages (from-to)4008-4016
Number of pages9
JournalJournal of Physical Chemistry Letters
Volume11
Issue number10
DOIs
StatePublished - May 21 2020
Externally publishedYes

Bibliographical note

Funding Information:
This research has been partially supported by the Ministry of Science and Technology (2017YFB0203400), the National Natural Science Foundation of China (21533003 and 91841301), and the Shenzhen Municipal Science and Technology Innovation Commission (KQTD2017-0330155106581).

Publisher Copyright:
© 2020 American Chemical Society.

PubMed: MeSH publication types

  • Journal Article

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