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Van der Waals Interactions

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.

Noncovalent Attractions in Biomolecules

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.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...

Noncovalent Attractions in Biomolecules

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.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...

Network Covalent Solids

Network Covalent Solids

Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...

Chemical Shift: Internal References and Solvent Effects

Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...

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Related Experiment Video

Updated: May 7, 2026

Heterogeneous Removal of Water-Soluble Ruthenium Olefin Metathesis Catalyst from Aqueous Media Via Host-Guest Interaction

Heterogeneous Removal of Water-Soluble Ruthenium Olefin Metathesis Catalyst from Aqueous Media Via Host-Guest Interaction

Published on: August 23, 2018

Variational Implicit-Solvent Modeling of Host-Guest Binding: A Case Study on Cucurbit[7]uril|

Shenggao Zhou¹, Kathleen E Rogers, César Augusto F de Oliveira

¹Department of Mathematics and Center for Theoretical Biological Physics, University of California , San Diego, La Jolla, California 92093-0112, United States.

Journal of Chemical Theory and Computation

|September 17, 2013

Summary

The variational implicit-solvent model (VISM) accurately predicts molecular binding affinities for cucurbit[7]uril (CB[7]) and its guests. Key drivers include water-mediated hydrophobic interactions and van der Waals forces, validating VISM for molecular recognition studies.

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Interactive Molecular Model Assembly with 3D Printing

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Last Updated: May 7, 2026

Heterogeneous Removal of Water-Soluble Ruthenium Olefin Metathesis Catalyst from Aqueous Media Via Host-Guest Interaction

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Published on: August 23, 2018

Quantitative SERS Detection of Uric Acid via Formation of Precise Plasmonic Nanojunctions within Aggregates of Gold Nanoparticles and Cucurbit[n]uril

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Published on: October 3, 2020

Interactive Molecular Model Assembly with 3D Printing

Interactive Molecular Model Assembly with 3D Printing

Published on: August 13, 2020

Area of Science:

Computational chemistry
Molecular modeling
Supramolecular chemistry

Background:

Cucurbit[7]uril (CB[7]) exhibits ultrahigh affinity for guests, exceeding typical protein-ligand interactions.
CB[7]'s small size makes it a model system for developing computational molecular recognition methods.

Purpose of the Study:

To apply the variational implicit-solvent model (VISM), using the level-set method, to study hydration effects in CB[7]-guest binding.
To investigate the binding affinity of a B2 bicyclo[2.2.2]octane derivative to CB[7].

Main Methods:

Utilized the variational implicit-solvent model (VISM) for computational analysis.
Employed the level-set method for numerical evaluation of VISM.
Analyzed hydration effects and free-energy contributions to host-guest binding.

Main Results:

The unbound CB[7] cavity favors a hydrated state due to electrostatic effects.
VISM calculations showed reasonable agreement with experimental binding affinities for the CB[7]-guest complex.
Identified water-mediated hydrophobic interactions and van der Waals forces as primary binding drivers.

Conclusions:

The level-set VISM effectively models hydration effects in high-affinity host-guest systems.
VISM shows promise for predicting molecular binding and recognition across diverse applications.
Findings align with experimental and explicit solvent molecular dynamics simulations.