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 of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

918
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...
918

You might also read

Related Articles

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

Sort by
Same author

Microsecond-scale observation of phase transition and diffusion in 5CB liquid crystal at the molecular level.

The Journal of chemical physics·2025
Same author

Dynamical properties of hydrogen fluid at high pressures.

The Journal of chemical physics·2025
See all related articles

Related Experiment Video

Updated: Sep 14, 2025

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
15:05

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Published on: May 20, 2020

8.8K

Microsecond-scale sucrose conformational dynamics in aqueous solution via molecular dynamics methods.

Vladimir I Deshchenya1,2, Kirill M Gerke1,3, Nikolay D Kondratyuk1,2,4

  • 1Center for Computational Physics, Moscow Institute of Physics and Technology (National Research University), Institutskiy Pereulok 9, Dolgoprudny 141701, Moscow Oblast, Russia.

The Journal of Chemical Physics
|July 22, 2025
PubMed
Summary

Molecular dynamics simulations reveal sucrose conformational dynamics in aqueous solution. Specific force fields influenced the 1C4 glucopyranose ring conformation, stabilizing sucrose structures.

More Related Videos

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
09:42

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

9.1K
Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
09:17

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

3.3K

Related Experiment Videos

Last Updated: Sep 14, 2025

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
15:05

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Published on: May 20, 2020

8.8K
Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
09:42

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

9.1K
Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
09:17

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

3.3K

Area of Science:

  • Computational Chemistry
  • Biophysics
  • Carbohydrate Chemistry

Background:

  • Molecular dynamics (MD) simulations are crucial for predicting molecular conformations.
  • Previous MD studies often used dilute solutions and short trajectories, limiting insights into complex dynamics.
  • Understanding sucrose's conformational behavior in aqueous solution is vital for various chemical and biological processes.

Purpose of the Study:

  • To investigate the conformational dynamics of sucrose in aqueous solution.
  • To explore the influence of different force fields on sucrose conformation.
  • To analyze glycosidic linkage conformers, their lifetimes, and ring puckering of glucopyranose and fructofuranose rings.

Main Methods:

  • Microsecond-scale molecular dynamics (MD) simulations of sucrose in aqueous solution.
  • Utilized OPLS-AA/1.14*CM1A-LBCC, OPLS-AA/1.14*CM1A, and GLYCAM06 force fields for comparative analysis.
  • Focused on analyzing glycosidic linkage conformers, ring puckering, and comparing simulation results with experimental data.

Main Results:

  • The 1C4 glucopyranose ring conformation was found to stabilize sucrose conformers, particularly with GLYCAM06 and OPLS-AA/1.14*CM1A force fields.
  • Analysis included glycosidic linkage conformers, their lifetimes, and glucopyranose/fructofuranose ring puckering.
  • Simulation findings were validated against experimental nuclear magnetic resonance (NMR) J-coupling constants and ultrasonic spectra.

Conclusions:

  • The choice of force field significantly impacts the simulation of sucrose's conformational dynamics.
  • The 1C4 conformation plays a key role in stabilizing specific sucrose structures in solution.
  • MD simulations, when validated experimentally, provide robust insights into carbohydrate behavior in solution.