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

Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model01:09

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

908
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...
908
Entropy and Solvation02:05

Entropy and Solvation

8.7K
The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
8.7K
Solubility Equilibria: Overview01:09

Solubility Equilibria: Overview

1.8K
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...
1.8K
Theories of Dissolution: Diffusion Layer Model01:15

Theories of Dissolution: Diffusion Layer Model

2.2K
Dissolution, the process by which drug particles dissolve in a solvent, is explained by the diffusion layer model, a theoretical framework that simulates the absorption of oral drugs and allows us to analyze experimental data.
This process starts with a thin layer, saturated with the drug, forming at the interface between the solid and liquid. The solute then diffuses from this layer into the main solution. The Noyes-Whitney equation suggests that the rate of dissolution relies on the diffusion...
2.2K
Liquid–Solid Solutions01:29

Liquid–Solid Solutions

95
The process of a solid dissolving in a liquid to form a solution is governed by the solubility limit, which is the maximum amount of the solid substance, or solute, that can be dissolved in a specific volume of the liquid or solvent. As the solute dissolves, it reaches a point where no more solute can be dissolved at a given temperature - this is known as the saturation point. However, if further solute is added and it manages to dissolve, the solution becomes supersaturated. Supersaturated...
95
Ideal Solutions02:24

Ideal Solutions

23.2K
According to Raoult’s law, the partial vapor pressure of a solvent in a solution is equal or identical to the vapor pressure of the pure solvent multiplied by its mole fraction in the solution. However, Raoult's Law is only valid for ideal solutions. For a solution to be ideal, the solvent-solute interaction must be just as strong as a solvent-solvent or solute-solute interaction. This suggests that both the solute and the solvent would use the same amount of energy to escape to the...
23.2K

You might also read

Related Articles

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

Sort by
Same author

Effects of Probe-Related Correlations on Local Electrostatic Potentials Around DNA.

Journal of computational chemistry·2025
Same author

Murine norovirus allosteric escape mutants mimic gut activation.

Journal of virology·2025
Same author

Strong field gradients enable NMR-based diffusion measurements for K<sup>+</sup>, Mg<sup>2+</sup>, Cl<sup>-</sup>, and SO<sub>4</sub><sup>2-</sup> ions in biomolecular solutions.

Journal of magnetic resonance (San Diego, Calif. : 1997)·2025
Same author

The need to implement FAIR principles in biomolecular simulations.

Nature methods·2025
Same author

Murine norovirus allosteric escape mutants mimic gut activation.

bioRxiv : the preprint server for biology·2025
Same author

Electron transport chain inhibition increases cellular dependence on purine transport and salvage.

Cell metabolism·2024

Related Experiment Video

Updated: Mar 30, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

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

Published on: September 17, 2021

5.2K

Examining the assumptions underlying continuum-solvent models.

Robert C Harris1, B Montgomery Pettitt1

  • 1Sealy Center for Structural Biology and Molecular Biophysics, University of Texas Medical Branch , 301 University Blvd, Galveston, Texas 77555-0304, United States.

Journal of Chemical Theory and Computation
|November 18, 2015
PubMed
Summary
This summary is machine-generated.

Continuum-solvent models struggle to predict protein binding free energies because key components like van der Waals and electrostatic interactions are not linear with solvent-accessible area changes, challenging model assumptions.

More Related Videos

Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research
08:12

Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research

Published on: February 16, 2024

17.0K
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

9.1K

Related Experiment Videos

Last Updated: Mar 30, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

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

Published on: September 17, 2021

5.2K
Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research
08:12

Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research

Published on: February 16, 2024

17.0K
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

9.1K

Area of Science:

  • Computational chemistry
  • Biophysics
  • Molecular modeling

Background:

  • Continuum-solvent models (CSMs) accurately predict solvation free energies (ΔG) for small molecules.
  • However, CSMs often fail to accurately reproduce experimental binding free energies (ΔΔG), particularly for protein-protein complexes.

Purpose of the Study:

  • To investigate why CSMs struggle to predict ΔΔG for protein-protein complexes.
  • To evaluate the linearity assumptions and accuracy of different CSM components.

Main Methods:

  • Analysis of 9 protein-protein complexes using continuum-solvent models.
  • Comparison of linear response theory (LRT) and Poisson-Boltzmann equation (PBE) estimates with explicit solvent models (ESMs).
  • Decomposition of free energy into van der Waals (ΔGvdw), repulsive (ΔGrep), attractive (ΔGatt), and electrostatic (ΔGel) components.

Main Results:

  • Neither ΔGrep nor ΔGvdw showed linearity with solvent-accessible area (A) for protein-protein complexes.
  • LRT provided good estimates for ΔGatt and ΔΔGatt, but not when using fixed solvent configurations.
  • Significant discrepancies were found between LRT and ESM for ΔGel (>100 kcal/mol) and ΔΔGel (>10 kcal/mol).
  • PBE showed correlation for ΔGel but poor correlation for ΔΔGel compared to ESM.

Conclusions:

  • The non-linear nature of ΔGrep and ΔGvdw with respect to solvent-accessible area changes challenges common CSM assumptions.
  • Discrepancies in electrostatic and van der Waals contributions highlight limitations in current CSMs for protein-protein binding.
  • These findings provide insights into the difficulties CSMs face in accurately predicting protein-protein binding free energies.