Journal article
On developing coarse-grained models for biomolecular simulation: a review.
- Riniker S Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zürich, Switzerland.
- Allison JR
- van Gunsteren WF
- 2012-06-09
Published in:
- Physical chemistry chemical physics : PCCP. - 2012
English
So-called coarse-grained models are a popular type of model for accessing long time scales in simulations of biomolecular processes. Such models are coarse-grained with respect to atomic models. But any modelling of processes or substances involves coarse-graining, i.e. the elimination of non-essential degrees of freedom and interactions from a more fine-grained level of modelling. The basic ingredients of developing coarse-grained models based on the properties of fine-grained models are reviewed, together with the conditions that must be satisfied in order to preserve the correct physical mechanisms in the coarse-graining process. This overview should help the reader to determine how realistic a coarse-grained model of a biomolecular system is, i.e. whether it reflects the underlying physical mechanisms or merely provides a set of pretty pictures of the process or substances of interest.
- Language
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- English
- Open access status
- closed
- Identifiers
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- DOI 10.1039/c2cp40934h
- PMID 22678152
- Persistent URL
- https://sonar.ch/global/documents/126799
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