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Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations.

Andreia Fortuna1,2,3, Paulo J Costa1,2

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|November 27, 2023
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Summary
This summary is machine-generated.

Off-center point-charge (EP) models improve halogen bond (XB) predictions in molecular dynamics, but their impact on hydration free energies (ΔGhyd) is nuanced. Some EP models slightly enhance ΔGhyd prediction, mainly by improving hydrogen bond sampling, not direct XB interactions.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Biophysics

Background:

  • Halogen bonds (XBs) are crucial interactions between halogenated compounds and biological targets.
  • Off-center point-charge (EP) models are used in molecular mechanics and dynamics to describe halogen anisotropy.
  • Experimental validation of EP models using hydration free energies (ΔGhyd) is lacking.

Purpose of the Study:

  • To assess the performance of three EP models in predicting hydration free energies (ΔGhyd).
  • To evaluate the impact of EP models on the accuracy of force field predictions for halogenated compounds.
  • To understand the relationship between EP model implementation and the prediction of halogen bonding and hydration properties.

Main Methods:

  • Alchemical free energy calculations were employed to predict ΔGhyd values.
  • Three different off-center point-charge (EP) models were tested.
  • The predictive accuracy of EP models was compared against models without explicit charge centers.

Main Results:

  • EP models showed a slight improvement in ΔGhyd prediction compared to non-EP models, particularly for chlorinated compounds.
  • The observed improvement was primarily attributed to enhanced sampling of hydrogen bonds, not direct halogen bond interactions.
  • The choice of EP model significantly impacted results, especially for iodinated molecules, with mixed outcomes depending on σ-hole strength.

Conclusions:

  • EP models offer a marginal benefit for ΔGhyd prediction, mainly through improved hydrogen bond sampling.
  • The effectiveness of EP models is compound-specific and depends on the halogen type and electronic properties (e.g., σ-hole).
  • Careful selection of EP models is essential for accurate molecular simulations involving halogenated compounds.