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231226s2023 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.27042
|2 doi
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|a eng
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|a Zhang, Yingfeng
|e verfasserin
|4 aut
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|a A density fitting scheme for the fast evaluation of molecular electrostatic potential
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|c 2023
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 26.01.2023
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|a Date Revised 02.02.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 Wiley Periodicals LLC.
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|a 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
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|a Journal Article
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|a density fitting
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|a molecular electrostatic potential
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|a Zhao, Jian
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 7 vom: 15. März, Seite 806-813
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:44
|g year:2023
|g number:7
|g day:15
|g month:03
|g pages:806-813
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|u http://dx.doi.org/10.1002/jcc.27042
|3 Volltext
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