Mixed Quantum-Classical Calculations in Biological Systems

  • Gustavo M. Seabra
  • Jason Swails
  • Adrian E. Roitberg
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 7)

Abstract

The development and applications of hybrid quantum mechanical/molecular mechanics calculations to the computational study of enzymatic reactions is a quickly growing field. The present chapter describes some of our group’s efforts in this area over the last ten years. Increases in computational power coupled to methods for increased sampling will surely make this type of techniques a commonplace tool in the chemistry set

Keywords

keywords QM/MM methods Jarzynski approximation Enzyme mechanisms 

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Copyright information

© Springer Science+Business Media B.V. 2009

Authors and Affiliations

  • Gustavo M. Seabra
    • 1
  • Jason Swails
    • 1
  • Adrian E. Roitberg
    • 1
  1. 1.Quantum Theory Project and Department of ChemistryUniversity of FloridaGainesvilleUSA

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