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Related Concept Videos

Van der Waals Interactions01:24

Van der Waals Interactions

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.
The Equilibrium Binding Constant and Binding Strength02:18

The Equilibrium Binding Constant and Binding Strength

The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
The Equilibrium Binding Constant and Binding Strength02:18

The Equilibrium Binding Constant and Binding Strength

The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...
Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...
Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

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Related Experiment Video

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Measuring Biomolecular DSC Profiles with Thermolabile Ligands to Rapidly Characterize Folding and Binding Interactions
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Supramolecular binding thermodynamics by dispersion-corrected density functional theory.

Stefan Grimme1

  • 1Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstr. 4, 53115 Bonn, Germany. grimme@thch.uni-bonn.de

Chemistry (Weinheim an Der Bergstrasse, Germany)
|July 12, 2012
PubMed
Summary

This study accurately predicts supramolecular complex binding using quantum chemistry, offering a reliable tool for supramolecular chemistry research. The method precisely calculates association free enthalpies (ΔG(a)) for various complexes.

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Area of Science:

  • Computational Chemistry
  • Supramolecular Chemistry

Background:

  • Accurate prediction of binding free enthalpies (ΔG(a)) is crucial for understanding and designing supramolecular complexes.
  • Existing theoretical methods often struggle with the accuracy required for quantitative predictions of ΔG(a).

Purpose of the Study:

  • To develop and validate a highly accurate computational method for calculating equilibrium association free enthalpies (ΔG(a)) of supramolecular complexes in solution.
  • To assess the performance of dispersion-corrected density functional theory (DFT-D3) and continuum solvation models for predicting binding affinities.

Main Methods:

  • Utilized ab initio quantum chemical methods, including DFT-D3 with extended basis sets, to determine complex structures and gas-phase interaction energies (ΔE).
  • Employed the COSMO-RS continuum solvation model to calculate solvation free enthalpies.
  • Incorporated harmonic frequency calculations for ro-vibrational contributions and a free-rotor approximation for low-lying vibrational modes.

Main Results:

  • Achieved unprecedented accuracy for ΔG(a) values, with an average error of only 2 kcal mol(-1) compared to experimental data.
  • Demonstrated the critical importance of accurately accounting for London dispersion interactions, which can significantly impact ΔE.
  • Successfully predicted relative binding affinities for different guests within the same host.

Conclusions:

  • The developed computational approach provides a reliable and accurate predictive tool for supramolecular chemistry.
  • The method is suitable for routine application to semirigid systems containing 300-400 atoms.
  • Further insights into binding contributions and enthalpy-entropy compensations were discussed.