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Related Concept Videos

Distribution of Molecular Speeds01:27

Distribution of Molecular Speeds

The motion of molecules in a gas is random in magnitude and direction for individual molecules, but a gas of many molecules has a predictable distribution of molecular speeds. This predictable distribution of molecular speeds is known as the Maxwell-Boltzmann distribution. The distribution of molecular speeds in liquids is comparable to that of gases but not identical and can help to understand the phenomenon of the boiling and vapor pressure of a liquid. Consider that a molecule requires a...
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
Directionality of Nuclear Transport01:42

Directionality of Nuclear Transport

Ras-related nuclear protein or Ran is a small G protein that cycles between its GTP and GDP bound states. Ran specific regulators, a Ran GTPase Activating Protein or RanGAP present in the cytosol and a Ran guanine nucleotide exchange factor or RanGEF present inside the nucleus regulate GTP/GDP exchange. A high concentration of GTP inside the cells, in addition to this asymmetric distribution of  Ran-specific regulators, leads to a higher RanGTP concentration inside the nucleus. This...
Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved in...

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Study of Protein Dynamics via Neutron Spin Echo Spectroscopy
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Lost in Translation: Simulation-Informed Bayesian Inference Improves Characterization of Molecular Motion from

Harry Richardson1, Kit McColl2,3, Gøran J Nilsen4,5

  • 1Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, U.K.

The Journal of Physical Chemistry Letters
|July 9, 2026
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Summary
This summary is machine-generated.

Quasi-elastic neutron scattering (QENS) now resolves complex molecular motion. New methods accurately reveal anisotropic rotational dynamics in liquid benzene, crucial for catalysis research.

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Last Updated: Jul 10, 2026

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High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
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Area of Science:

  • Neutron scattering
  • Materials science
  • Chemical physics

Background:

  • Quasi-elastic neutron scattering (QENS) is vital for studying atomic and molecular motion in materials.
  • Conventional QENS analysis struggles to distinguish between different dynamic processes, leading to interpretation challenges.

Purpose of the Study:

  • To develop and validate an advanced analytical framework for QENS.
  • To accurately resolve anisotropic rotational motion in liquid benzene, a model aromatic molecule.

Main Methods:

  • Integration of molecular dynamics simulations with physically derived Q-dependent scattering models.
  • Application of Bayesian model discrimination and polarization analysis.
  • Analysis of quasi-elastic neutron scattering spectra.

Main Results:

  • Successfully resolved anisotropic rotational motion in liquid benzene.
  • Extracted spinning and tumbling diffusion coefficients indicating significant anisotropy.
  • Demonstrated the capability of the integrated framework to differentiate complex dynamics.

Conclusions:

  • The developed Bayesian framework provides a new paradigm for QENS analysis.
  • Accurate resolution of rotational and translational dynamics is now achievable.
  • This advancement is critical for understanding molecular interactions and transport in catalysis and energy materials.