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Related Concept Videos

Epigenetic Regulation01:46

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Epigenetic mechanisms play an essential role in healthy development. Conversely, precisely regulated epigenetic mechanisms are disrupted in diseases like cancer.
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Epigenetic Regulation01:37

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Epigenetic changes alter the physical structure of the DNA without changing the genetic sequence and often regulate whether genes are turned on or off. This regulation ensures that each cell produces only proteins necessary for its function. For example, proteins that promote bone growth are not produced in muscle cells. Epigenetic mechanisms play an essential role in healthy development. Conversely, precisely regulated epigenetic mechanisms are disrupted in diseases like cancer.
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Related Experiment Video

Updated: May 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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Epigenetic molecular recognition: a biomolecular modeling perspective.

Nadeem A Vellore1, Riccardo Baron

  • 1Department of Medicinal Chemistry, College of Pharmacy and The Henry Eyring Center for Theoretical Chemistry, The University of Utah, 30 South 2000 East, Salt Lake City, UT 84112 (USA).

Chemmedchem
|March 12, 2014
PubMed
Summary

Computational modeling aids in understanding epigenetic molecular recognition for drug design. This review highlights applications in histone deacetylases, histone demethylases, and histone tail dynamics.

Keywords:
drug discoveryepigeneticsmodelingmolecular recognitionsimulations

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Area of Science:

  • Biochemistry
  • Molecular Biology
  • Pharmacology

Background:

  • Epigenetic protein family dysregulation is linked to human diseases.
  • Molecular-level understanding of epigenetics is crucial for developing targeted therapies.
  • Current knowledge gaps hinder rational drug design for epigenetic disorders.

Purpose of the Study:

  • To review biomolecular modeling studies of epigenetic molecular recognition.
  • To focus on protein families where computational modeling has shown success.
  • To provide insights for medicinal chemists in designing epigenetic drugs.

Main Methods:

  • Review of existing computational and biomolecular modeling studies.
  • Analysis of research on histone deacetylases (HDACs).
  • Analysis of research on histone demethylases (HDMs).
  • Analysis of research on histone tail dynamics.

Main Results:

  • Computational modeling offers valuable insights into epigenetic mechanisms.
  • Successful applications of modeling are identified for HDACs, HDMs, and histone tail dynamics.
  • The review consolidates findings on computational approaches in epigenetics.

Conclusions:

  • Biomolecular modeling is essential for elucidating epigenetic processes.
  • Modeling can guide the development of selective and potent epigenetic drugs.
  • Further computational studies are needed to advance epigenetic therapeutics.