Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.2K
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...
1.2K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

2.2K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
2.2K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Kinesin-5/Cut7 C-terminal tail phosphorylation influence on motor regulation through multi-scale molecular modeling.

Biophysical journal·2026
Same author

Accelerating Free Energy Exploration Using Parallelizable Gaussian Accelerated Molecular Dynamics (ParGaMD).

Journal of chemical theory and computation·2026
Same author

Organic Materials of Tomorrow: Horizons of Artificial Intelligence.

Advanced materials (Deerfield Beach, Fla.)·2026
Same author

Reversible Dopant-Induced Cross-Linking of Semiconducting Polymer Films for Sequential Multilayer Deposition.

Advanced materials (Deerfield Beach, Fla.)·2026
Same author

Short-Wavelength Infrared Imaging with Organic Photodetectors Based on Non-Fullerene Acceptors with Detection above 1200 nm.

Advanced materials (Deerfield Beach, Fla.)·2026
Same author

Coarse-graining of small molecules in inhomogeneous systems through local-density dependent potentials.

The Journal of chemical physics·2026

Related Experiment Video

Updated: Nov 9, 2025

Study of Protein Dynamics via Neutron Spin Echo Spectroscopy
08:03

Study of Protein Dynamics via Neutron Spin Echo Spectroscopy

Published on: April 13, 2022

2.3K

Computing inelastic neutron scattering spectra from molecular dynamics trajectories.

Thomas F Harrelson1,2, Makena Dettmann3, Christoph Scherer4

  • 1Department of Chemical Engineering, University of California-Davis, 1 Shields Ave, Davis, CA, 95616, USA.

Scientific Reports
|April 13, 2021
PubMed
Summary

This study introduces a new method linking inelastic neutron scattering (INS) data with molecular dynamics simulations. This advance allows for better analysis of semicrystalline and amorphous materials, though force fields need refinement.

More Related Videos

High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
08:48

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

Published on: April 28, 2022

1.9K
Neutron Spin Echo Spectroscopy as a Unique Probe for Lipid Membrane Dynamics and Membrane-Protein Interactions
10:02

Neutron Spin Echo Spectroscopy as a Unique Probe for Lipid Membrane Dynamics and Membrane-Protein Interactions

Published on: May 27, 2021

4.2K

Related Experiment Videos

Last Updated: Nov 9, 2025

Study of Protein Dynamics via Neutron Spin Echo Spectroscopy
08:03

Study of Protein Dynamics via Neutron Spin Echo Spectroscopy

Published on: April 13, 2022

2.3K
High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
08:48

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

Published on: April 28, 2022

1.9K
Neutron Spin Echo Spectroscopy as a Unique Probe for Lipid Membrane Dynamics and Membrane-Protein Interactions
10:02

Neutron Spin Echo Spectroscopy as a Unique Probe for Lipid Membrane Dynamics and Membrane-Protein Interactions

Published on: May 27, 2021

4.2K

Area of Science:

  • Materials Science
  • Computational Physics
  • Polymer Science

Background:

  • Inelastic neutron scattering (INS) provides phonon mode density but is limited to crystalline materials due to high computational costs.
  • Current limitations hinder the use of INS for detailed morphological analysis of complex materials.
  • Molecular dynamics (MD) simulations are widely used for semicrystalline and amorphous materials.

Purpose of the Study:

  • To develop a method for direct comparison between INS data and MD simulations.
  • To enable the interpretation of INS spectra for semicrystalline and amorphous materials.
  • To analyze the morphology of poly(3-hexylthiophene-2,5-diyl) (P3HT) using the new technique.

Main Methods:

  • Direct comparison of inelastic neutron scattering (INS) data with molecular dynamics (MD) simulations.
  • Simulation of large volumes and structural variety to capture material morphology.
  • Application of the technique to the conjugated polymer poly(3-hexylthiophene-2,5-diyl) (P3HT).

Main Results:

  • The proposed method allows for improved volume and structural variety in simulations compared to traditional methods.
  • Direct comparison between INS data and MD simulations is demonstrated.
  • Analysis of P3HT spectra revealed insights into its morphology.

Conclusions:

  • The developed technique enhances the ability to interpret INS data for complex materials.
  • The method provides improved volume and structural diversity in simulations.
  • Further refinement of classical force fields is necessary for accurate morphological interpretation.