Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Propagation of Uncertainty from Systematic Error

Propagation of Uncertainty from Systematic Error

The atomic mass of an element varies due to the relative ratio of its isotopes. A sample's relative proportion of oxygen isotopes influences its average atomic mass. For instance, if we were to measure the atomic mass of oxygen from a sample, the mass would be a weighted average of the isotopic masses of oxygen in that sample. Since a single sample is not likely to perfectly reflect the true atomic mass of oxygen for all the molecules of oxygen on Earth, the mass we obtain from this...

The Small x Assumption

The Small x Assumption

If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration. This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...

You might also read

Related Articles

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

Sort by

Same author

Markovian state models uncover casein kinase 1 dynamics that govern circadian period.

Biophysical journal·2025

Same author

An in vitro platform for the enzymatic characterization of the rhomboid protease RHBDL4.

The Journal of biological chemistry·2025

Same author

Markovian State Models uncover Casein Kinase 1 dynamics that govern circadian period.

bioRxiv : the preprint server for biology·2025

Same author

Guidelines for Reporting Molecular Dynamics Simulations in JCIM Publications.

Journal of chemical information and modeling·2023

Same author

Applications and Challenges of Machine Learning to Enable Realistic Cellular Simulations.

Frontiers in physics·2022

Same author

#COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol.

bioRxiv : the preprint server for biology·2021

Same journal

The influence of chirality on the macroscopic behavior of multiferroic smectic phases.

The Journal of chemical physics·2026

Same journal

Polaron transformed canonically consistent quantum master equation.

The Journal of chemical physics·2026

Same journal

The x-ray absorption spectrum of the propargyl radical C3H3●.

The Journal of chemical physics·2026

Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. I. Conformer- and isomer-resolved infrared spectra.

The Journal of chemical physics·2026

Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. II. Isomer-resolved unimolecular dynamics.

The Journal of chemical physics·2026

Same journal

Quantum state-to-state dynamics studies of the C(3P) + OH(X2Π) → CO(a3Π) + H(2S) reaction based on a new HCO(12A″) potential energy surface.

The Journal of chemical physics·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Feb 16, 2026

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

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

Published on: September 17, 2021

Reliability assessment for large-scale molecular dynamics approximations.

Francesca Grogan¹, Michael Holst¹, Lee Lindblom¹

¹Center for Computational Mathematics, Department of Mathematics, University of California at San Diego, La Jolla, California 92093, USA.

The Journal of Chemical Physics

|December 24, 2017

Summary

This summary is machine-generated.

This study introduces computationally efficient large-scale approximations for molecular dynamics (MD) simulations. These methods accurately model macroscopic molecular properties, overcoming limitations of standard MD simulations.

More Related Videos

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Published on: April 26, 2024

Related Experiment Videos

Last Updated: Feb 16, 2026

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

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

Published on: September 17, 2021

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Published on: April 26, 2024

Area of Science:

Computational physics and chemistry
Molecular dynamics simulations

Background:

Standard molecular dynamics (MD) simulations face computational limitations and complexity.
Approximations are needed for uncertainty quantification and reliability assessment in MD.

Purpose of the Study:

To develop and evaluate large-scale dynamics approximations for MD simulations.
To address the need for computationally efficient methods in molecular modeling.

Main Methods:

Exploiting the two-scale nature of molecular dynamics.
Constructing a class of large-scale dynamics approximations.
Evaluating reliability by comparing with full classical MD simulations.

Main Results:

Demonstrated the existence of computationally efficient large-scale MD approximations.
These approximations accurately model macroscopic molecular properties like energy and momentum.
Showed that approximations can effectively capture large-scale features of molecular motions.

Conclusions:

Large-scale MD approximations offer a computationally efficient alternative to standard methods.
These approximations reliably model key macroscopic properties of molecular systems.
The developed methods enhance the feasibility of studying complex molecular dynamics.