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Polarizable force fields.

T A Halgren1, W Damm

  • 1Schrödinger Inc, 1 Exchange Place, Suite 604, Jersey City, NJ 07302, USA. halfren@schrodinger.com

Current Opinion in Structural Biology
|April 12, 2001
PubMed
Summary

Polarizable force fields account for charge variations in molecular simulations, improving accuracy for biomolecular interactions. Recent advancements enhance understanding and application for systems like proteins.

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Area of Science:

  • Computational chemistry
  • Biomolecular modeling
  • Physical chemistry

Background:

  • Standard biomolecular force fields use fixed atomic charges, neglecting environmental polarization effects.
  • Molecular polarization significantly impacts molecular recognition geometry and energetics, especially in dielectric media or gas-phase interactions.
  • Polarizable force fields aim to capture these charge variations with the dielectric environment.

Purpose of the Study:

  • To review recent progress in the development and application of polarizable force fields.
  • To highlight advancements in understanding polarizable models for water and their application to peptides and proteins.

Main Methods:

  • Development and application of polarizable force field models.
  • Parameterization of force fields for specific systems like peptides and proteins.
  • Simulation of systems ranging from liquid water to metalloenzymes.

Main Results:

  • Significant progress in understanding the capabilities and limitations of polarizable water models.
  • Formulation and utilization of complete, specifically parameterized polarizable force fields for peptides and proteins.
  • Accelerated development pace over the last five years.

Conclusions:

  • Polarizable force fields are crucial for accurately simulating biomolecular systems.
  • Recent developments have significantly advanced the applicability of these models for complex biological molecules.
  • Further research continues to refine and expand the use of polarizable force fields.

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