Parameter Dependence of the Solubility Limit for Disodium Phosphate

Caleb Huang; B. Montgomery Pettitt

doi:10.1021/acs.jpcb.3c05343

Parameter Dependence of the Solubility Limit for Disodium Phosphate

Research output: Contribution to journal › Article › peer-review

Abstract

The solubility limit was calculated for supersaturated solutions of disodium phosphate in water as a function of the sodium-oxygen Lennard-Jones radius parameter R_min. We found that changes in the sodium-oxygen R_min were clearly exponentially related to the concentration of the solubility limit. Starting from standard force fields more suited to nucleic acids and phospholipids, only relatively small changes were required to achieve the experimentally known solubility limit. Simultaneously, we found that it was possible to achieve the solubility limit and the osmotic pressure with the same model parameters. Based on transferability, the adjusted R_min parameter can be used to more accurately model phosphorylated proteins.

Original language	English (US)
Pages (from-to)	8690-8696
Number of pages	7
Journal	Journal of Physical Chemistry B
Volume	127
Issue number	40
DOIs	https://doi.org/10.1021/acs.jpcb.3c05343
State	Published - Oct 12 2023
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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10.1021/acs.jpcb.3c05343

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abstract = "The solubility limit was calculated for supersaturated solutions of disodium phosphate in water as a function of the sodium-oxygen Lennard-Jones radius parameter Rmin. We found that changes in the sodium-oxygen Rmin were clearly exponentially related to the concentration of the solubility limit. Starting from standard force fields more suited to nucleic acids and phospholipids, only relatively small changes were required to achieve the experimentally known solubility limit. Simultaneously, we found that it was possible to achieve the solubility limit and the osmotic pressure with the same model parameters. Based on transferability, the adjusted Rmin parameter can be used to more accurately model phosphorylated proteins.",

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N2 - The solubility limit was calculated for supersaturated solutions of disodium phosphate in water as a function of the sodium-oxygen Lennard-Jones radius parameter Rmin. We found that changes in the sodium-oxygen Rmin were clearly exponentially related to the concentration of the solubility limit. Starting from standard force fields more suited to nucleic acids and phospholipids, only relatively small changes were required to achieve the experimentally known solubility limit. Simultaneously, we found that it was possible to achieve the solubility limit and the osmotic pressure with the same model parameters. Based on transferability, the adjusted Rmin parameter can be used to more accurately model phosphorylated proteins.

AB - The solubility limit was calculated for supersaturated solutions of disodium phosphate in water as a function of the sodium-oxygen Lennard-Jones radius parameter Rmin. We found that changes in the sodium-oxygen Rmin were clearly exponentially related to the concentration of the solubility limit. Starting from standard force fields more suited to nucleic acids and phospholipids, only relatively small changes were required to achieve the experimentally known solubility limit. Simultaneously, we found that it was possible to achieve the solubility limit and the osmotic pressure with the same model parameters. Based on transferability, the adjusted Rmin parameter can be used to more accurately model phosphorylated proteins.

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Parameter Dependence of the Solubility Limit for Disodium Phosphate

Abstract

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