On developing coarse-grained models for biomolecular simulation: a review.
On developing coarse-grained models for biomolecular simulation: a review.
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DOI：
10.1039/c2cp40934h
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发表时间：
2012-08
期刊：
影响因子：
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通讯作者：
Sereina Riniker;Jane R. Allison;W. V. van Gunsteren
中科院分区：
文献类型：
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作者：
Sereina Riniker;Jane R. Allison;W. V. van Gunsteren
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.
