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Van der Waals Interactions01:24

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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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Analysis of Density-Functional Errors for Noncovalent Interactions between Charged Molecules.

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Accurate density-functional theory (DFT) calculations for biological systems need precise intermolecular interactions. Dispersion-corrected hybrid functionals with 20-30% exact exchange show high accuracy for charged protein fragments.

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Area of Science:

  • Computational chemistry
  • Biophysics
  • Materials science

Background:

  • Density-functional theory (DFT) is crucial for studying biological systems.
  • Accurate modeling of intermolecular interactions, especially with charged groups, is essential.
  • Existing dispersion-corrected functionals excel for neutral systems but lack systematic evaluation for charged systems.

Purpose of the Study:

  • To systematically evaluate dispersion-corrected DFT functionals for intermolecular interactions involving charged fragments.
  • To assess the performance of functionals with varying exact exchange percentages on protein side-chain interactions.
  • To identify accurate DFT methods for biological and ionic materials.

Main Methods:

  • Examined a series of dispersion-corrected DFT functionals.
  • Tested performance on side-chain protein interactions from the BioFragment Database (BFDb).
  • Varied the percentage of exact exchange in hybrid functionals.

Main Results:

  • Hybrid functionals with 20-30% exact exchange demonstrated high accuracy.
  • The best performance (MAE of 0.11 kcal/mol) was achieved with 20% exact-exchange BLYP and PW86PBE hybrids using the XDM dispersion model.
  • Functionals with higher exact exchange overestimated electrostatics; GGAs overestimated zwitterion binding due to delocalization errors.

Conclusions:

  • Hybrid functionals with 20-30% exact exchange are recommended for charged systems.
  • GGA functionals overestimate repulsion in dications and zwitterion binding energies.
  • Findings are relevant for DFT applications in biomolecules, ionic solids, and layered materials.