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Aggregate shape is classified based on the relative sharpness or roundness of the edges and corners. This classification includes categories like rounded, angular, elongated, and flaky, each with specific characteristics. Rounded aggregates, fully shaped by attrition, are typical of river or seashore gravel, while angular aggregates, such as crushed rock, have well-defined edges. Aggregates that are elongated and flaky are less desirable, as they can reduce the workability and strength of...
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The Stereotype Content Model (SCM) was first proposed by Susan Fiske and her colleagues (Fiske, Cuddy, Glick & Xu, 2002; see also Fiske, 2012 and Fiske, 2017). The SCM specifies that when someone encounters a new group, they will stereotype them based on two metrics: warmth—or that group’s perceived intent, and how likely they are to provide help or inflict harm—and competence—or their ability to carry out that objective. Depending on the warmth-competence...
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Drug clearance is a critical pharmacokinetic process involving the irreversible removal of drugs from the body through various organs over a specified time period. Physiological models are indispensable in determining organ-specific clearance, defined by the proportion of the drug eliminated per unit of time from the organ's blood volume.
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Related Experiment Video

Updated: Feb 2, 2026

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
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Martini coarse-grained model for polyethylenimine.

Subhamoy Mahajan1, Tian Tang1

  • 1Department of Mechanical Engineering, University of Alberta, Edmonton, Alberta, Canada.

Journal of Computational Chemistry
|November 11, 2018
PubMed
Summary
This summary is machine-generated.

Researchers developed a new coarse-grained model for branched polyethylenimine (PEI), enabling large-scale simulations. This model accurately captures PEI properties, advancing its use in biomedical and environmental applications.

Keywords:
Martinibranched polymercoarse-grainedmolecular dynamicspolyethylenimine

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Area of Science:

  • Polymer Science
  • Computational Chemistry
  • Biomolecular Engineering

Background:

  • Polyethylenimine (PEI) is a versatile polycation used in various engineering fields.
  • Existing coarse-grained (CG) models for PEI are limited to linear structures.
  • Accurate molecular modeling is crucial for understanding PEI behavior.

Purpose of the Study:

  • To develop a systematic methodology for creating CG models of branched PEI.
  • To validate the new CG model against all-atom simulations.
  • To enable large-scale simulations of PEI in complex systems.

Main Methods:

  • Developed a systematic categorization of bond lengths, angles, and dihedral angles for branched PEI.
  • Created a CG model using the Martini force field, based on eight ~600 Da PEI chains.
  • Simulated PEI with varying branching degrees and protonation states, with and without salt.

Main Results:

  • The CG model shows good agreement with all-atom simulations for local and global properties.
  • Validated distributions for bonded interactions, end-to-end distance, and radius of gyration.
  • The model is compatible with other Martini-based CG biomolecules.

Conclusions:

  • The developed CG model provides an accurate representation of branched PEI.
  • This advancement facilitates large-scale simulations of PEI-involved processes.
  • The model expands the utility of PEI in biomedical and environmental engineering.