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Photo Lynn Kamerlin

Lynn Kamerlin

Professor

Photo Lynn Kamerlin

Coarse-grained (multiscale) simulations in studies of biophysical and chemical systems

Author

  • Shina C L Kamerlin
  • Spyridon Vicatos
  • Anatoly Dryga
  • Arieh Warshel

Summary, in English

Recent years have witnessed an explosion in computational power, leading to attempts to model ever more complex systems. Nevertheless, there remain cases for which the use of brute-force computer simulations is clearly not the solution. In such cases, great benefit can be obtained from the use of physically sound simplifications. The introduction of such coarse graining can be traced back to the early usage of a simplified model in studies of proteins. Since then, the field has progressed tremendously. In this review, we cover both key developments in the field and potential future directions. Additionally, particular emphasis is given to two general approaches, namely the renormalization and reference potential approaches, which allow one to move back and forth between the coarse-grained (CG) and full models, as these approaches provide the foundation for CG modeling of complex systems.

Publishing year

2011

Language

English

Pages

41-64

Publication/Series

Annual Review of Physical Chemistry

Volume

62

Document type

Journal article review

Publisher

Annual Reviews

Keywords

  • Biomechanical Phenomena
  • Biophysics
  • Computer Simulation
  • Computers, Molecular
  • Energy Transfer
  • Models, Chemical
  • Models, Molecular
  • Protein Folding
  • Quantum Theory

Status

Published

ISBN/ISSN/Other

  • ISSN: 1545-1593