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Technical advances in molecular simulation since the 1980s.

Martin J Field1

  • 1Dynamo Team, DYNAMOP Group, UMR 5075, Université Grenoble 1, CNRS, CEA, Institut de Biologie Structurale, 71 Avenue des Martyrs, CS 10090, 38044 Grenoble Cedex 9, France.

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Summary

This review details the evolution of molecular simulation theory and practice since the 1980s. It highlights key changes impacting research and working methods in computational chemistry.

Keywords:
AlgorithmsHardwareMolecular simulationSoftwareThe last 30years

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Area of Science:

  • Computational chemistry and physics
  • Materials science and condensed matter physics

Background:

  • The field of molecular simulation has undergone significant theoretical and practical advancements since the early 1980s.
  • This review provides a personal and selective account of these developments.

Observation:

  • The author's career trajectory in molecular simulation began in the early 1980s.
  • The review focuses on changes perceived by the author to be impactful.

Findings:

  • Significant evolution in molecular simulation techniques and theoretical underpinnings.
  • Changes in computational methodologies and their application in scientific research.

Implications:

  • Understanding the historical development of molecular simulation aids in appreciating current capabilities.
  • The subjective perspective offers insights into the practical impact of scientific evolution on research practices.