Explicit microsolvation as a “conformational chaperone” for openCOSMO-RS solvation energy predictions

Michael R. Dooley; Shubham Vyas

doi:10.1039/d6cp01697a

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Explicit microsolvation as a “conformational chaperone” for openCOSMO-RS solvation energy predictions

Michael R. Dooley, Shubham Vyas

Physical Chemistry Chemical Physics2026doi:10.1039/d6cp01697a

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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.

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Michael R. Dooley#1 Shubham Vyas#2

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Explicit microsolvation as a “conformational chaperone” for openCOSMO-RS solvation energy predictions

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