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Related Concept Videos

Membrane Fluidity01:26

Membrane Fluidity

Membrane fluidity is explained by the fluid mosaic model of the cell membrane, which describes the plasma membrane structure as a mosaic of components—including phospholipids, cholesterol, proteins, and carbohydrates—that gives the membrane a fluid character.
Mosaic nature of the membrane
The mosaic characteristic of the membrane helps the plasma membrane remain fluid. The integral proteins and lipids exist as separate but loosely-attached molecules in the membrane. The membrane is a relatively...
Membrane Fluidity01:23

Membrane Fluidity

Cell membranes are composed of phospholipids, proteins, and carbohydrates loosely attached to one another through chemical interactions. Molecules are generally able to move about in the plane of the membrane, giving the membrane its flexible nature called fluidity. Two other features of the membrane contribute to membrane fluidity: the chemical structure of the phospholipids and the presence of cholesterol in the membrane.Fatty acids tails of phospholipids can be either saturated or...
Fluid Mosaic Model01:34

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.LipidsThe most...
Fluid Mosaic Model01:19

Fluid Mosaic Model

Scientists identified the plasma membrane in the 1890s and its principal chemical components (lipids and proteins) by 1915. The model for plasma membrane structure, proposed in 1935 by Hugh Davson and James Danielli, was the first model to be widely accepted in the scientific community. The model was based on the plasma membrane's "railroad track" appearance in early electron micrographs. Davson and Danielli theorized that the plasma membrane's structure resembled a sandwich with the analogy of...
Surface Active Agents01:27

Surface Active Agents

Surfactants, named for their behavior at interfaces, positively adsorb at the interfaces of two phases, reducing interfacial tension. Their versatility as emulsifiers, detergents, and foaming agents stems from this ability. Surfactants, often termed amphiphiles, share the property of amphipathy, with molecules having both hydrophilic and hydrophobic portions. The hydrophilic part is called the head, and the hydrophobic part, including an elongated alkyl substituent, forms the tail.Surfactants...
Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration02:34

Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration

The rate of acid-catalyzed hydration of alkenes depends on the alkene's structure, as the presence of alkyl substituents at the double bond can significantly influence the rate.

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Updated: Jun 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

Context-Aware Hydrophobicity Modeling: HydroMap and FastHydroMap.

Samuel Lobo, Saeed Najafi, Joan-Emma Shea

    Biorxiv : the Preprint Server for Biology
    |June 22, 2026
    PubMed
    Summary
    This summary is machine-generated.

    We developed new models, HydroMap and FastHydroMap, to rapidly predict residue-level dewetting free energy (Fdewet), capturing context-dependent hydrophobicity missed by older methods. These tools enable faster materials design and dynamic process analysis.

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    Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

    Published on: April 12, 2019

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    Last Updated: Jun 23, 2026

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    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:

    • Biophysics
    • Computational Chemistry
    • Materials Science

    Background:

    • Hydrophobicity is crucial for molecular interactions and assembly, traditionally viewed as an additive property.
    • Current methods for quantifying hydrophobicity (dewetting free energy, Fdewet) via molecular simulation are computationally expensive.
    • Existing sequence-based hydropathy scales oversimplify hydrophobicity, neglecting collective surface effects.

    Purpose of the Study:

    • To develop computationally inexpensive models for predicting residue-level dewetting free energy (Fdewet).
    • To capture context-dependent hydrophobicity by considering local water features and collective surface properties.
    • To enable rapid scoring for materials design and analysis of dynamic hydrophobic processes.

    Main Methods:

    • Extracted local water features (structural signatures, residue-water potential energy) from brief all-atom simulations.
    • Developed HydroMap model to predict Fdewet directly from these water features.
    • Created FastHydroMap, a graph neural network surrogate trained on HydroMap, requiring no solvent simulation.

    Main Results:

    • Residue-level Fdewet can be accurately predicted from local water features.
    • HydroMap and FastHydroMap capture context-dependent hydrophobicity, outperforming classical scales.
    • Applied models to α-synuclein, calmodulin, and Protein G, revealing hidden binding sites, dynamic changes upon Ca2+ binding, and folding trajectories.

    Conclusions:

    • HydroMap and FastHydroMap provide a computationally efficient way to quantify hydrophobicity.
    • These models enable practical, physically grounded design of hydrophobic interactions.
    • The approach facilitates rapid materials design and time-resolved analysis of hydrophobic-mediated biological processes.