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A quick solvation energy estimator based on electronegativity equalization.

Sergei F Vyboishchikov1

  • 1Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Carrer Maria Aurèlia Capmany 69, Girona, Spain.

Journal of Computational Chemistry
|May 19, 2022
PubMed
Summary

Easy Solvation Estimation with Electronegativity equalization (ESE-EE) provides rapid solvation-free energy (ΔGºsolv) predictions for neutral molecules. This computational method offers good accuracy across various solvents, making it ideal for large-scale molecular screening.

Keywords:
atomic chargescontinuum solvation methodselectronegativity-equalizationsolvation-free energies

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Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Molecular Modeling

Background:

  • Accurate estimation of solvation-free energies (ΔGºsolv) is crucial for predicting molecular behavior in solution.
  • Existing methods can be computationally intensive, limiting their application to large molecular systems or high-throughput screening.
  • The development of efficient and accurate methods for solvation energy prediction remains an active area of research.

Purpose of the Study:

  • To introduce and validate Easy Solvation Estimation with Electronegativity equalization (ESE-EE), a novel computational method for rapid estimation of solvation-free energies.
  • To assess the accuracy of ESE-EE for neutral and ionic solutes across a range of solvent polarities.
  • To explore the potential of ESE-EE for large-scale screening of solvation properties and partition coefficients.

Main Methods:

  • Utilizes a fitted electronegativity equalization (EE) scheme to derive atomic charges.
  • Employs a scaled, noniterative COSMO-like calculation for the electrostatic component of ΔGºsolv.
  • Incorporates nonelectrostatic corrections with adjustable parameters and a special refitting for partition coefficient calculations.

Main Results:

  • ESE-EE achieves a mean absolute error (MAE) of 1.5 kcal/mol for aqueous solutions and lower errors for nonaqueous solvents (1.0 kcal/mol polar protic, 0.9 kcal/mol polar aprotic, 0.6 kcal/mol nonpolar).
  • The method requires only molecular geometry as input, enabling rapid screening of ΔGºsolv for large neutral molecules.
  • Larger errors are observed for ionic solutes, suggesting its use for preliminary estimations only; however, refitting enables good accuracy for partition coefficients.

Conclusions:

  • ESE-EE is a computationally efficient method for estimating solvation-free energies of neutral molecules with good accuracy across diverse solvents.
  • Its speed and minimal input requirements make it suitable for rapid screening of large molecular systems.
  • While less accurate for ionic solutes, ESE-EE can be adapted for accurate partition coefficient predictions upon specific refitting.