Explicit microsolvation as a “conformational chaperone” for openCOSMO-RS solvation energy predictions
Open Access
- 21 October 2026
- journal article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 28 (40) , 25271-25283
Abstract
Conformational sampling with implicit solvation models can incorrectly favor intramolecular bonding. Explicit solvation during sampling can act as a conformational chaperone disrupting these bonds and improving COSMO-RS solvation energy predictions.Keywords
Funding Information
- National Science Foundation (CHE-2109210)
- U.S. Army Corps of Engineers (W912HZ-23-2-0009)
- Japan Society for the Promotion of Science (PE25719)
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