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Quantum Chemistry

O(NlogN) continuous electrostatics method for fast calculation of solvation energies of biomolecules.

PubMed
Authors: Fedichev PO, Getmantsev EG, Menshikov LI

Year

2011

Paper ID

12329

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

96

Citations

6

Abstract

We report the development of a new, fast, surface-based method for numerical calculations of the solvation energy of biomolecules with a large number of charged groups. The procedure scales linearly with the system size, both in time and memory requirements, produces explicit values for the reaction field potential and stable values of the polar energy within only a few percent error margin practically for any molecular configurations. The method works well both for large and small molecules and thus gives stable energy differences for quantities such as the polar energy contributions to molecular complex formation energies.

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  • This paper contributes to the Quantum Chemistry research area in the Quantum Articles archive.
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  • We report the development of a new, fast, surface-based method for numerical calculations of the solvation energy of biomolecules with a large number of charged groups.

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References & Citation Signals

[1] DOI https://doi.org/10.1002/jcc.21719 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/21425292/

Local Citation Graph (Related-Paper Links)

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External citation index: OpenAlex citation signal • updated 2026-10-22 02:25:43

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