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

414
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...
414
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

1.5K
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...
1.5K
Accuracy, limits, and approximation01:28

Accuracy, limits, and approximation

1.4K
Accuracy, limits, and approximations are common in many fields, especially in engineering calculations. These concepts are imperative for ensuring that a given value is as close as possible to its true value.
Accuracy is defined as the closeness of the measured value to the true or actual value. In engineering mechanics, repeated measurements are taken during theoretical or experimental analyses to ensure that the result is precise and accurate.
The accuracy of any solution is based on the...
1.4K
Wald-Wolfowitz Runs Test II01:17

Wald-Wolfowitz Runs Test II

661
The Wald-Wolfowitz runs test, commonly referred to as the runs test, is a nonparametric test used to assess the randomness of ordered data. The test evaluates the number of runs, which are consecutive sequences of similar elements within the data. If the number of runs is significantly higher or lower than expected, the data is considered non-random, indicating a detectable pattern or structure.
For binary data, runs are identified using symbols such as + and −, or equivalently, 1s and...
661
Electromagnetic Wave Equation01:24

Electromagnetic Wave Equation

2.7K
Maxwell's equations for electromagnetic fields are related to source charges, either static or moving. These fields act on a test charge, whose trajectory can thus be determined using suitable boundary conditions. The objective of electromagnetism is thus theoretically complete.
However, although electric and magnetic fields were first introduced as mathematical constructs to simplify the description of mutual forces between charges, a natural question emerges from Maxwell's equations:...
2.7K
Mass Analyzers: Common Types01:19

Mass Analyzers: Common Types

2.0K
The quadrupole mass analyzer consists of four cylindrical metal rods arranged in a diamond carrying a DC voltage and a radio-frequency AC voltage. The motion of ions through the quadrupole depends on the field strength, causing only ions of a certain m/z to resonate successfully and strike the detector at a given field strength. Though the transmission rate for these analyzers is high, the exact elemental composition of the sample is not determined because of low resolution; however, they are...
2.0K

You might also read

Related Articles

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

Sort by
Same author

Does Peer Victimization Predict Loneliness? A Meta-Analysis of Longitudinal Studies.

Journal of youth and adolescence·2026
Same author

RNF213 Variants Associated With Periventricular Anastomosis Regression After Revascularization in Moyamoya Disease.

CNS neuroscience & therapeutics·2026
Same author

A deep learning system for non-invasive breast cancer diagnosis with multimodal data.

Nature biomedical engineering·2026
Same author

Design and Experimental Evaluation of a Shoulder Assistive Exoskeleton for Insulator Replacement.

Sensors (Basel, Switzerland)·2026
Same author

A Motion Intention Recognition Method for Lower-Limb Exoskeleton Assistance in Ultra-High-Voltage Transmission Tower Climbing.

Sensors (Basel, Switzerland)·2026
Same author

The scientific legacy of Martin Karplus from the perspective of his collaborators.

Biophysical journal·2026

Related Experiment Video

Updated: Apr 17, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K

Multipolar Ewald methods, 1: theory, accuracy, and performance.

Timothy J Giese1, Maria T Panteva, Haoyuan Chen

  • 1Center for Integrative Proteomics Research, BioMaPS Institute for Quantitative Biology and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854-8087, United States

Journal of Chemical Theory and Computation
|February 19, 2015
PubMed
Summary
This summary is machine-generated.

New electrostatic methods, including Particle Mesh Ewald (PME), are developed for multipole expansions. These methods improve accuracy in quantum mechanical force fields, enhancing condensed-phase simulations like water models.

More Related Videos

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
11:19

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels

Published on: July 4, 2016

11.2K
Experimental and Data Analysis Workflow for Soft Matter Nanoindentation
13:04

Experimental and Data Analysis Workflow for Soft Matter Nanoindentation

Published on: January 18, 2022

5.1K

Related Experiment Videos

Last Updated: Apr 17, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K
Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
11:19

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels

Published on: July 4, 2016

11.2K
Experimental and Data Analysis Workflow for Soft Matter Nanoindentation
13:04

Experimental and Data Analysis Workflow for Soft Matter Nanoindentation

Published on: January 18, 2022

5.1K

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Accurate calculation of electrostatic interactions is crucial for molecular simulations.
  • Existing methods for handling long-range electrostatics have limitations, especially for systems with complex charge distributions.

Purpose of the Study:

  • To develop and implement advanced electrostatic methods for systems with spherical multipole moment expansions.
  • To integrate these methods into a linear-scaling modified divide-and-conquer (mDC) quantum mechanical force field.
  • To evaluate the performance and accuracy of these methods compared to existing approaches.

Main Methods:

  • Derivation of unified equations using spherical tensor gradient operator formalism in real and reciprocal space.
  • Implementation of Ewald, Particle Mesh Ewald (PME), and Fast Fourier–Poisson (FFP) methods for arbitrary multipole orders.
  • Development of a linear-scaling modified divide-and-conquer (mDC) quantum mechanical force field.
  • Comparison of evaluation times and relative force errors for different multipole expansion orders.

Main Results:

  • The multipolar PME method was successfully implemented within the mDC quantum mechanical force field.
  • Evaluation times and relative force errors were systematically compared across Ewald, PME, and FFP methods as a function of multipole order.
  • Condensed-phase simulations of a water model using multipolar PME showed improved accuracy compared to electrostatic cutoff methods, avoiding artificial increases in density and heat of vaporization.

Conclusions:

  • The developed multipolar electrostatic methods offer a more accurate and efficient approach for molecular simulations.
  • Integration into the mDC force field enhances the reliability of quantum mechanical simulations for condensed phases.
  • Multipolar PME provides a superior treatment of electrostatics compared to cutoff methods, leading to more realistic simulation results.