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

Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model

Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model

Various dissolution theories provide insight into the factors that influence the dissolution rate. Danckwerts' Model suggests that turbulence, rather than a stagnant layer, characterizes the dissolution medium at the solid-liquid interface. In this model, the agitated solvent contains macroscopic packets that move to the interface via eddy currents, facilitating the absorption and delivery of the drug to the bulk solution. The regular replenishment of solvent packets maintains the concentration...

Intermolecular Forces

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...

Intermolecular Forces

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...

Intermolecular Forces in Solutions

Intermolecular Forces in Solutions

The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...

Solubility Equilibria: Overview

Solubility Equilibria: Overview

When a substance such as sodium chloride is added to water, it dissolves, forming an aqueous solution. The extent of dissolution is called solubility. The process of dissolution can exist in equilibrium, just like other chemical processes. Solubility equilibria are also called precipitation equilibria because the process of solubility can be reversible. The reverse of the solubility process is called precipitation.
Solubility is important in biological and environmental processes. A notable...

Chemical Shift: Internal References and Solvent Effects

Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...

You might also read

Related Articles

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

Sort by

Same author

Identification of the gene cluster for the dithiolopyrrolone antibiotic holomycin in Streptomyces clavuligerus.

Proceedings of the National Academy of Sciences of the United States of America·2010

Same author

Safety evaluation of tea (Camellia sinensis (L.) O. Kuntze) flower extract: assessment of mutagenicity, and acute and subchronic toxicity in rats.

Journal of ethnopharmacology·2010

Same author

Influences of soil properties and leaching on nickel toxicity to barley root elongation.

Ecotoxicology and environmental safety·2010

Same author

Effects of CO2 insufflation on cerebrum during endoscopic thyroidectomy in a porcine model.

Surgical endoscopy·2010

Same author

Plants' use of different nitrogen forms in response to crude oil contamination.

Environmental pollution (Barking, Essex : 1987)·2010

Same author

Overexpression of p35 in Min6 pancreatic beta cells induces a stressed neuron-like apoptosis.

Journal of the neurological sciences·2010

Search research articles

Related Experiment Video

Updated: May 7, 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

Variational Implicit Solvation with Solute Molecular Mechanics: From Diffuse-Interface to Sharp-Interface Models.

Bo Li¹, Yanxiang Zhao

¹Department of Mathematics and the NSF Center for Theoretical Biological Physics, University of California, San Diego, 9500 Gilman Drive, Mail code: 0112, La Jolla, CA 92093-0112, USA.

SIAM Journal on Applied Mathematics

|September 24, 2013

Summary

This summary is machine-generated.

This study introduces a diffuse-interface model for biomolecular solvation, rigorously analyzing its convergence to the sharp-interface model. This work validates a new variational implicit-solvent approach for molecular simulations.

Keywords:

diffuse interface electrostatics implicit solvent motion by mean curvature sharp interface solute molecular mechanics solvation surface energy van der Waals interaction Γ-convergence

More Related Videos

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Related Experiment Videos

Last Updated: May 7, 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

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Area of Science:

Computational Chemistry
Biophysics
Theoretical Chemistry

Background:

Implicit-solvent models are crucial for studying biomolecular solvation.
Current sharp-interface models have limitations in numerical computations.
Variational free-energy functionals couple various interaction energies.

Purpose of the Study:

To propose and analyze a diffuse-interface version of the variational implicit-solvent model.
To rigorously justify the self-consistency of diffuse-interface variational models.
To establish the convergence of the diffuse-interface model to the sharp-interface model.

Main Methods:

Development of a diffuse-interface variational implicit-solvent model.
Mathematical analysis including existence and bounds of free-energy minimizers.
Proof of Γ-convergence from diffuse-interface to sharp-interface models.
Analysis of boundary conditions and Poisson-Boltzmann equation coupling.

Main Results:

Existence and bounds for free-energy minimizers in both models.
Rigorous proof of Γ-convergence of the diffuse-interface model to the sharp-interface model.
Justification of the self-consistency of the proposed diffuse-interface models.
Discussion on the convergence of forces between diffuse and sharp interfaces.

Conclusions:

The diffuse-interface model provides a rigorous and consistent approach to implicit solvation.
The model's convergence properties ensure reliability for molecular simulations.
This work advances the theoretical foundation of implicit-solvent models in computational chemistry.