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

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

117
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
117

You might also read

Related Articles

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

Sort by
Same author

Multinuclear Solid-State NMR and NMR Crystallography of Solid Forms of Creatine and Creatinine.

Molecular pharmaceutics·2026
Same author

Precursor-Dependent Routing of Aromatic Amino Acids Determines Lignin Structure in Grasses by Sensitivity-Enhanced Solid-State NMR.

Journal of the American Chemical Society·2026
Same author

Precursor-Dependent Routing of Aromatic Amino Acids Determines Lignin Structure in Grasses by Sensitivity-Enhanced Solid-State NMR.

bioRxiv : the preprint server for biology·2026
Same author

Corrigendum to "Experimental and computational <sup>17</sup>O solid-state NMR investigation of Na- and K-(bi)carbonate salts" [Solid State Nucl. Magn. Reson. 139 (2025) 102020].

Solid state nuclear magnetic resonance·2026
Same author

Correction: Capturing and labeling CO<sub>2</sub> in a jar: mechanochemical <sup>17</sup>O-enrichment and ssNMR study of sodium and potassium (bi)carbonate salts.

Chemical science·2025
Same author

Transforming solid-state nuclear magnetic resonance towards a chemistry-ready technique.

Solid state nuclear magnetic resonance·2025

Related Experiment Video

Updated: Oct 11, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

4.7K

Numerical recipes for faster MAS-DNP simulations.

Frederic Mentink-Vigier1

  • 1National High Magnetic Field Laboratory, Florida State University, 1800 E. Paul Dirac Dr, FL 32310, USA.

Journal of Magnetic Resonance (San Diego, Calif. : 1997)
|November 27, 2021
PubMed
Summary

New numerical methods enhance simulations of Magic Angle Spinning Dynamic Nuclear Polarization (MAS-DNP) for complex spin systems. These advancements accelerate computations, enabling better understanding of DNP processes with advanced polarizing agents.

Keywords:
Cross-EffectHilbert spaceLiouville spaceMAS-DNPNumerical integrationRelaxationSimulationsSolid-Effect

More Related Videos

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.4K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.0K

Related Experiment Videos

Last Updated: Oct 11, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

4.7K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.4K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.0K

Area of Science:

  • Solid-state Nuclear Magnetic Resonance (NMR) Spectroscopy
  • Quantum Chemistry and Computational Modeling

Background:

  • Numerical simulations of MAS-DNP have advanced the understanding of DNP in rotating samples.
  • Previous methods were limited to small spin systems (< 4 spin-1/2).
  • Emerging polarizing agents with S > 1/2 necessitate improved simulation tools.

Purpose of the Study:

  • To present three novel strategies for simulating MAS-DNP with minimal approximations.
  • To expand numerical tools for handling complex spin systems and advanced polarizing agents.
  • To rationalize experimental observations and develop approximate models for MAS-DNP.

Main Methods:

  • An adaptive integration scheme for enhanced simulation efficiency.
  • A hybrid Hilbert/Liouville formalism for comprehensive quantum dynamics.
  • A Liouville space basis truncation method for periodic Hamiltonians.

Main Results:

  • Achieved time savings from a factor of 3 to over 100 compared to previous methods.
  • Reported first-time MAS-DNP field profiles for AMUPol, including nitrogen couplings.
  • Presented Cross-Effect MAS-DNP field profiles for interacting spin 5/2 and spin 1/2 systems.

Conclusions:

  • The developed strategies significantly improve the efficiency and applicability of MAS-DNP simulations.
  • These methods enable accurate modeling of complex systems, including those with high-spin metal centers.
  • The findings facilitate a deeper understanding and rationalization of experimental MAS-DNP data.