期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 36, 页码 12423-12430出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp40934h
关键词
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资金
- National Center of Competence in Research (NCCR) in Structural Biology
- Swiss National Science Foundation [200020-137827]
- European Research Council [228076]
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.
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