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Related Concept Videos

¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene π orbitals.
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
Van der Waals Equation01:10

Van der Waals Equation

The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
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.Polar molecules have a partial positive charge on one end and a partial negative charge on the other end of the molecule,...
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...

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Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
07:31

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Molecular dynamics simulation using weak-coupling NOE distance restraining.

A P Nanzer1, T Huber, A E Torda

  • 1Department of Physical Chemistry, Swiss Federal Institute of Technology, CH-8092, Zürich, Switzerland.

Journal of Biomolecular NMR
|August 6, 2010
PubMed
Summary
This summary is machine-generated.

The weak-coupling scheme can restrain molecular configurations using Nuclear Overhauser Effect (NOE) distance restraints. However, it is less effective than the standard penalty function method for maintaining these restraints.

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Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Biophysics

Background:

  • Nuclear Overhauser Effect (NOE) experiments provide crucial distance restraints for molecular structure determination.
  • Traditional methods for incorporating NOE restraints often employ penalty functions.

Purpose of the Study:

  • To investigate the efficacy of the weak-coupling scheme for applying NOE distance restraints in molecular systems.
  • To compare the performance of the weak-coupling scheme against the conventional penalty function method.

Main Methods:

  • The weak-coupling scheme was applied to two distinct molecular systems: a small 15-atom chain and a larger protein molecule.
  • Both systems utilized Nuclear Overhauser Effect (NOE) distance restraints.

Main Results:

  • The weak-coupling technique demonstrated the capability to restrain atom-atom distances based on NOE data.
  • Results indicated that the weak-coupling method yielded inferior outcomes compared to the penalty function approach.

Conclusions:

  • While feasible, the weak-coupling scheme is not as effective as penalty functions for enforcing NOE distance restraints in molecular modeling.
  • Further research may be needed to optimize the weak-coupling approach for improved performance.