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Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic

Jan H Jensen1

  • 1Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen, Denmark. jhjensen@chem.ku.dk.

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|April 23, 2015
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Summary

Predicting host-guest binding free energies using electronic structure theory is challenging. Several factors like dispersion effects and solvation models can introduce errors, impacting accuracy for various molecular systems.

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Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Molecular Modeling

Background:

  • Electronic structure theory (EST) offers promising methods for predicting binding free energies.
  • Accurate prediction of host-guest complex energies in solution remains a challenge for certain systems.

Purpose of the Study:

  • To identify and summarize key factors contributing to errors in EST-based binding free energy predictions.
  • To discuss the applicability of these findings to various free energy calculations.

Main Methods:

  • Review and analysis of potential error sources in EST calculations.
  • Focus on factors affecting absolute binding free energies in aqueous solution.

Main Results:

  • Identified several factors causing 1-3 kcal mol(-1) errors, including three-body dispersion, molecular symmetry, and anharmonicity.
  • Highlighted issues with conformational sampling, ionization states, and solvation models for ions.
  • Noted that continuum solvation models may not fully capture explicit solvent and ion effects.

Conclusions:

  • Accurate free energy predictions require careful consideration of multiple physical and computational factors.
  • The identified factors and approaches are adaptable for diverse free energy calculations beyond host-guest binding.