Design and application of implicit solvent models in biomolecular simulations

  • Kleinjung J
  • Fraternali F
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We review implicit solvent models and their parametrisation by introducing the concepts and recent devlopments of the most popular models with a focus on parametrisation via force matching. An overview of recent applications of the solvation energy term in protein dynamics, modelling, design and prediction is given to illustrate the usability and versatility of implicit solvation in reproducing the physical behaviour of biomolecular systems. Limitations of implicit modes are discussed through the example of more challenging systems like nucleic acids and membranes.

Author-supplied keywords

  • *Models, Molecular
  • *Solvents
  • Cell Membrane/chemistry/metabolism
  • Nucleic Acids/chemistry/metabolism
  • Proteins/chemistry/metabolism
  • Thermodynamics

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  • J Kleinjung

  • F Fraternali

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