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Related Concept Videos

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...
Cohesion01:07

Cohesion

Cohesion is the attraction between molecules of the same type, such as water molecules. Water molecules have an overall neutral charge but are polar molecule. An oxygen atom in one water molecule has a partial negative charge that can bind to a hydrogen atom with a partial positive charge in a second water molecule, forming a hydrogen bond. Each water molecule can form up to four hydrogen bonds with other water molecules. Hydrogen bonds are responsible for water's cohesive nature.
On a surface,...
Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
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Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
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Aquaporins or AQPs are a family of integral membrane proteins whose primary function is to transport water, while some called aquaglyceroporins also transport glycerol. In addition, aquaporins have also been suspected to be involved in transporting volatile substances, such as carbon dioxide and ammonia, across membranes. Such AQPs that act as gas channels are often highly expressed in cells involved in the gaseous exchange, such as red blood cells, epithelial cells, and pulmonary capillaries.

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Updated: May 31, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
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Hydrophobic interactions with coarse-grained model for water.

S A Egorov1

  • 1Department of Chemistry, University of Virginia, McCormick Road, Charlottesville, Virginia 22904, USA. sae6z@virginia.edu

The Journal of Chemical Physics
|June 28, 2011
PubMed
Summary

Integral equation theory accurately models hydrophobic interactions in water, matching simulation data for methane and fullerene potentials of mean force. This approach also predicts diffusion coefficients for water and solutes.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Soft Matter Physics

Background:

  • Understanding hydrophobic interactions is crucial in various chemical and biological processes.
  • Coarse-grained models simplify complex molecular systems for computational efficiency.
  • Integral equation theories offer a powerful framework for studying liquid properties.

Purpose of the Study:

  • To apply integral equation theory to a coarse-grained water model.
  • To investigate the potential of mean force between hydrophobic solutes.
  • To compute transport coefficients like diffusion.

Main Methods:

  • Utilized integral equation theory for hydrophobic solute interactions.
  • Employed a coarse-grained model of water.
  • Applied mode coupling theory to calculate diffusion coefficients.

Main Results:

  • The theory showed good agreement with simulation data for methane-methane and fullerene-fullerene potentials of mean force.
  • Decomposition of the potential of mean force into entropic and enthalpic contributions was achieved.
  • Calculated self-diffusion coefficient of water and diffusion coefficient of a dilute hydrophobic solute, matching molecular dynamics simulations.

Conclusions:

  • Integral equation theory provides a reliable method for studying hydrophobic interactions in coarse-grained water models.
  • The theoretical framework successfully predicts both interaction potentials and transport properties.
  • This work validates the use of integral equation theory and mode coupling theory in simulating complex liquid systems.