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

Molecular Models02:00

Molecular Models

38.9K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.9K
Two-Compartment Open Model: Overview01:05

Two-Compartment Open Model: Overview

205
Multicompartmental models are crucial tools in pharmacokinetics, providing a framework to understand how drugs move within the body. The two-compartment model is a crucial subtype, segmenting the body into central and peripheral compartments. The central compartment represents areas with high blood flow, such as plasma and highly perfused organs like the kidneys and liver, while the peripheral compartment signifies tissues with lower blood flow, like adipose tissue and muscle tissue.
The...
205
Multicompartment Models: Overview01:14

Multicompartment Models: Overview

213
Multicompartment models are mathematical constructs that depict how drugs are distributed and eliminated within the body. They segment the body into several compartments, symbolizing various physiological or anatomical areas connected through drug transfer processes such as absorption, metabolism, distribution, and elimination.
These models offer a more comprehensive representation of drug behavior in the body than one-compartment models. They accommodate the complexity of drug distribution,...
213
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

90
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...
90
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation01:24

One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation

628
This lesson introduces two critical methods in pharmacokinetics, the Wagner-Nelson and Loo-Riegelman methods, used for estimating the absorption rate constant (ka) for drugs administered via non-intravenous routes. The Wagner-Nelson method relates ka to the plasma concentration derived from the slope of a semilog percent unabsorbed time plot. However, it is limited to drugs with one-compartment kinetics and can be impacted by factors like gastrointestinal motility or enzymatic degradation.
On...
628
Three-Compartment Open Model01:06

Three-Compartment Open Model

328
The three-compartment open model is a pharmacokinetic model used to describe the distribution and elimination of drugs following extravascular administration. It comprises a central compartment representing the plasma and two peripheral compartments. The highly perfused peripheral compartment represents organs and tissues with a rich blood supply, such as the liver, kidneys, and lungs. The scarcely perfused peripheral compartment represents tissues with lower blood supply, such as adipose...
328

You might also read

Related Articles

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

Sort by
Same author

<i>In situ</i> SERS reveals nickel hydroxide formation in PtRuNi catalysts enhances hydrogen oxidation.

Nanoscale advances·2026
Same author

Multilevel DFT Response Theory.

Journal of chemical theory and computation·2026
Same author

e T 2.0: An efficient open-source molecular electronic structure program.

The Journal of chemical physics·2026
Same author

Molecular contributions to the thermal neutron cross sections of O2, N2, and air.

The Journal of chemical physics·2026
Same author

Forty Years of Response Function Theory.

The journal of physical chemistry. A·2026
Same author

The Role of Non-covalent Interactions in the Molecular Recognition and Attachment of the Chikungunya Virus to the MXRA8 Receptor.

Chembiochem : a European journal of chemical biology·2026

Related Experiment Video

Updated: Aug 10, 2025

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

12.9K

Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems.

Tommaso Giovannini1, Gioia Marrazzini1, Marco Scavino1

  • 1Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.

Journal of Chemical Theory and Computation
|February 13, 2023
PubMed
Summary
This summary is machine-generated.

We developed a new multiscale method combining quantum mechanics and molecular mechanics to accurately model open shell molecules in solution. This approach enhances the study of electronic structures and hyperfine coupling constants for radicals.

More Related Videos

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

4.6K
Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

439

Related Experiment Videos

Last Updated: Aug 10, 2025

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

12.9K
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

4.6K
Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

439

Area of Science:

  • Computational chemistry
  • Quantum mechanics
  • Molecular dynamics

Background:

  • Studying open shell molecular systems in external environments is computationally challenging.
  • Accurate electronic structure calculations require sophisticated methods to handle complex interactions.

Purpose of the Study:

  • To present a novel multiscale approach for studying the electronic structure of open shell molecular systems.
  • To extend this method for calculating hyperfine coupling constants.

Main Methods:

  • Coupling multilevel Hartree-Fock (MLHF) and Density Functional Theory (MLDFT) with Molecular Mechanics (MM) force fields (FF).
  • Dividing the system into active and inactive regions for quantum mechanical treatment.
  • Incorporating nonpolarizable or polarizable MM force fields for long-range effects.

Main Results:

  • The method effectively describes electrostatic, polarization, and Pauli repulsion interactions at the quantum level.
  • It provides a physically consistent treatment of long-range electrostatics and polarization.
  • Successfully applied to calculate hyperfine coupling constants for nitroxyl radicals in aqueous solution.

Conclusions:

  • The developed multiscale approach offers a robust framework for electronic structure calculations of open shell systems.
  • This method advances the accurate computation of hyperfine coupling constants in complex environments.