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

Electrochemical Systems01:24

Electrochemical Systems

Electrochemical systems provide a fascinating insight into the dynamic interplay of charged species within various phases. One notable example is the interaction between a membrane permeable to K⁺ ions but not to Cl⁻ ions, separating an aqueous KCl solution from pure water. As K⁺ ions diffuse through the membrane, they generate net charges on each phase, leading to a potential difference between them.Similarly, when a piece of Zn is immersed in an aqueous ZnSO₄ solution, the Zn metal, composed...
The Phase Rule01:20

The Phase Rule

The phase rule describes the relationship between the variance (degrees of freedom), the number of components, and the number of phases in a system at equilibrium.Variance is a concept that denotes the number of independent intensive properties (properties are those that do not depend on the amount of material in the system), such as temperature, pressure, and composition, that can be altered without impacting the number of phases in equilibrium.In a single-component system, such as pure water,...
Three-Dimensional Force System01:30

Three-Dimensional Force System

In mechanical engineering, a three-dimensional force system is a system of forces acting in three dimensions, with forces applied along the x, y, and z coordinate axes. The three-dimensional force system is an important concept in mechanical engineering, as it allows engineers to understand and analyze the behavior of objects and structures in three dimensions. By understanding the forces acting on a system, engineers can design more efficient and effective mechanical systems that can withstand...
Three-Dimensional Force System:Problem Solving01:30

Three-Dimensional Force System:Problem Solving

A three-dimensional force system refers to a scenario in which three forces act simultaneously in three different directions. This type of problem is commonly encountered in physics and engineering, where it is necessary to calculate the resultant force on the system, which can then be used to predict or analyze the behavior of the object or structure under consideration.
To solve a three-dimensional force system, first resolve each force into its respective scalar components. Do this using...
Two-Dimensional Force System01:20

Two-Dimensional Force System

A two-dimensional system in mechanical engineering involves the analysis of motion and forces in a plane. A two-dimensional force vector can be resolved into its components as:
The Fluid Mosaic Model01:34

The Fluid Mosaic Model

The fluid mosaic model was first proposed as a visual representation of research observations. The model comprises the composition and dynamics of membranes and serves as a foundation for future membrane-related studies. The model depicts the structure of the plasma membrane with a variety of components, which include phospholipids, proteins, and carbohydrates. These integral molecules are loosely bound, defining the cell’s border and providing fluidity for optimal function.

You might also read

Related Articles

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

Sort by
Same author

Nature Counts to Three: Universal Mg-Pinch Motif Polarizes the Cleaved Bond in NTP-Processing Enzymes.

Journal of the American Chemical Society·2026
Same author

FeSseqdb: a curated sequence-level database and interpretable machine learning framework for identifying iron-sulfur proteins.

BMC bioinformatics·2026
Same author

Machine Learning-Driven Drug Repurposing for KRAS G12C and KRAS G12D Inhibition.

ACS omega·2026
Same author

Multiscale machine learning molecular mechanics for mechanism and stereoselectivity of Diels-Alderase catalysis.

Nature communications·2026
Same author

Comparison of Protein-Glycosaminoglycan Interactions in ff14sb/GLYCAM06j-1 and CHARMM36m Force Fields.

Journal of chemical information and modeling·2026
Same author

A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English.

Journal of visualized experiments : JoVE·2026

Related Experiment Video

Updated: May 23, 2026

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

Simulation of multiphase systems utilizing independent force fields to control intraphase and interphase behavior.

Pradip K Biswas1, Nadeem A Vellore, Jeremy A Yancey

  • 1Department of Physics, Tougaloo College, Tougaloo, MS.

Journal of Computational Chemistry
|April 11, 2012
PubMed
Summary

A new dual-force-field (Dual-FF) approach allows separate parameter sets for different phases in molecular simulations. This method accurately models interfacial behavior without affecting conformational properties in solution.

Keywords:
CHARMMadsorption free energydual‐FFinterfacial force fieldpeptide adsorption

More Related Videos

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

Related Experiment Videos

Last Updated: May 23, 2026

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

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

Area of Science:

  • Computational chemistry
  • Materials science
  • Biophysics

Background:

  • Fixed-charge empirical force fields are standard for molecular simulations but struggle with interfacial environments.
  • Current methods use a single parameter set, leading to inaccuracies at phase interfaces, as seen in peptide adsorption simulations.
  • Adjusting parameters for interfaces can distort essential conformational behavior in bulk phases.

Purpose of the Study:

  • To develop a novel method for accurately simulating systems with distinct interfacial and bulk environments.
  • To address limitations of single-parameter force fields in modeling complex molecular interactions.
  • To improve the accuracy of peptide adsorption free energy calculations.

Main Methods:

  • Developed and implemented a dual-force-field (Dual-FF) approach within the CHARMM simulation package.
  • Enabled the use of two distinct sets of nonbonded force field parameters in a single simulation.
  • Applied Dual-FF to model peptide adsorption at material surfaces.

Main Results:

  • Dual-FF successfully models intraphase and interphase interactions with separate parameter sets.
  • Interfacial parameters were adjusted to correct peptide adsorption free energy errors.
  • Peptide conformational behavior in solution remained unaffected by interfacial parameter adjustments.

Conclusions:

  • The Dual-FF approach accurately models both bulk and interfacial molecular behavior within one simulation.
  • This method overcomes limitations of traditional single-parameter force fields for heterogeneous systems.
  • Dual-FF enhances the efficiency and accuracy of molecular simulations at phase interfaces.