Issue 17, 2023

Prediction of zwitterion hydration and ion association properties using machine learning

Abstract

Molecular dynamics simulations were performed to study the hydration and ion association properties of a library of zwitterionic molecules with varying charged moieties and spacer chemistries in pure water and with Na+ and Cl ions. The structure and dynamics of associations were calculated using the radial distribution and residence time correlation function. Resulting association properties are used as target variables for a machine learning model, with cheminformatic descriptors of the molecule subunits used as descriptors. Prediction of hydration properties revealed that steric and hydrogen bonding descriptors were of greatest importance and there was influence from the cationic moiety on the anionic moiety hydration properties. Ion association properties prediction performed poorly, which is attributed to the role of hydration layers in ion association dynamics. This study is the first to quantitatively describe the influence of subunit chemistry on hydration and ion association properties of zwitterions. These quantitative descriptions supplement prior studies of zwitterion association and previously described design principles.

Graphical abstract: Prediction of zwitterion hydration and ion association properties using machine learning

Supplementary files

Article information

Article type
Paper
Submitted
17 Jan 2023
Accepted
06 Apr 2023
First published
12 Apr 2023

Soft Matter, 2023,19, 3179-3189

Prediction of zwitterion hydration and ion association properties using machine learning

D. Christiansen, G. Cheng and S. Mehraeen, Soft Matter, 2023, 19, 3179 DOI: 10.1039/D3SM00062A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements