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

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...
Dynamic Equilibrium02:20

Dynamic Equilibrium

A reversible chemical reaction represents a chemical process that proceeds in both forward (left to right) and reverse (right to left) directions. When the rates of the forward and reverse reactions are equal, the concentrations of the reactant and product species remain constant over time and the system is at equilibrium. A special double arrow is used to emphasize the reversible nature of the reaction. The relative concentrations of reactants and products in equilibrium systems vary greatly;...
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
Chemical Equilibria: Systematic Approach to Equilibrium Calculations01:21

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...
The Equilibrium Constant03:10

The Equilibrium Constant

Consider the oxidation of sulfur dioxide:
Multimachine Stability01:25

Multimachine Stability

Multimachine stability analysis is crucial for understanding the dynamics and stability of power systems with multiple synchronous machines. The objective is to solve the swing equations for a network of M machines connected to an N-bus power system.
In analyzing the system, the nodal equations represent the relationship between bus voltages, machine voltages, and machine currents. The nodal equation is given by:

You might also read

Related Articles

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

Sort by
Same author

Linking biochemical and cellular efficacy of MERS coronavirus main protease inhibitors.

ACS pharmacology & translational science·2026
Same author

Mapping the avoid-ome: a systematic open-science approach to predictive ADMET.

Nature communications·2026
Same author

Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE.

Journal of chemical information and modeling·2026
Same author

Absolute Binding Free Energy Calculations between the SARS-CoV-2 Main Protease and 130 Drug Leads Using Implicit Ligand Theory.

Journal of chemical information and modeling·2026
Same author

Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge Model.

Journal of chemical theory and computation·2026
Same author

CDCA-Derived NE3TA Conjugate for Liver-Selective <sup>64</sup>Cu PET Imaging.

ACS omega·2026

Related Experiment Video

Updated: May 28, 2026

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

Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation.

Jerome P Nilmeier1, Gavin E Crooks, David D L Minh

  • 1Biosciences and Biotechnology Division, Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA.

Proceedings of the National Academy of Sciences of the United States of America
|October 26, 2011
PubMed
Summary

This study introduces novel nonequilibrium dynamics for Metropolis Monte Carlo simulations. These enhanced moves improve sampling efficiency in complex systems by using work-based acceptance criteria, reducing correlation times.

More Related Videos

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
07:31

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Related Experiment Videos

Last Updated: May 28, 2026

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

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
07:31

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Area of Science:

  • Computational Physics
  • Statistical Mechanics
  • Materials Science

Background:

  • Metropolis Monte Carlo (MC) simulations are vital for studying material equilibrium properties.
  • Designing efficient MC moves for complex condensed-phase systems, ensuring high acceptance and rapid decorrelation, remains challenging.

Purpose of the Study:

  • To develop a new class of MC moves that enhance sampling efficiency in complex systems.
  • To overcome limitations of traditional MC methods in condensed-phase simulations.

Main Methods:

  • Introduced a novel MC move strategy based on nonequilibrium dynamics.
  • Candidate configurations generated via finite-time driven processes out of equilibrium.
  • Acceptance criteria based on nonequilibrium work, preserving the equilibrium distribution.

Main Results:

  • The new method significantly enhances acceptance probabilities for MC moves.
  • Demonstrated applicability to sampling single or mixed thermodynamic states.
  • Reduced structural correlation times by driving specific degrees of freedom.

Conclusions:

  • Nonequilibrium driven processes offer a powerful expansion of MC simulation techniques.
  • This approach is particularly effective for dense solvated systems.
  • The work-based acceptance criteria provide a robust method for efficient sampling.