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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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The interplay between cooperativity and diversity in model threshold ensembles.

Javier Cervera1, José A Manzanares2, Salvador Mafe3

  • 1Departament de Termodinàmica, Universitat de València, Burjassot 46100, Spain javier.cervera@uv.es.

Journal of the Royal Society, Interface
|August 22, 2014
PubMed
Summary

Cooperativity and diversity interplay in threshold ensembles impacts biological and engineered systems. Understanding this relationship is key for cell membrane electrical transduction and nanostructure design.

Keywords:
biological diversitycooperativity phenomenathreshold response

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Area of Science:

  • Biophysics
  • Nanotechnology
  • Systems Biology

Background:

  • Biological ensembles and artificial nanostructures exhibit significant heterogeneity.
  • Cooperative behavior is observed in both natural and engineered systems at the nanoscale.
  • Individual variability in units is a key characteristic of nanoscale assemblies.

Purpose of the Study:

  • To investigate the cross-effects between cooperativity and diversity in model threshold ensembles.
  • To model individually different units exhibiting cooperative behavior.
  • To analyze how parameter distributions influence ensemble responses.

Main Methods:

  • Modeling threshold ensembles with statistically distributed parameters.
  • Simulating cooperative behavior in individually heterogeneous units.
  • Analyzing ensemble-averaged responses based on central and width distribution values.

Main Results:

  • The interplay between cooperativity and diversity significantly shapes ensemble-averaged responses.
  • Heterogeneity in unit parameters (e.g., threshold potentials) influences overall system behavior.
  • Simulations reveal complex interactions between cooperative effects and unit diversity.

Conclusions:

  • The findings are relevant for understanding electrical transduction in cell membranes.
  • The study aids in the experimental characterization of heterogeneous biomolecular groups.
  • Results inform the development of biologically inspired engineering designs using diverse building blocks.