Multiscale modeling of biomolecular systems: in serial and in parallel
Multiscale modeling of biomolecular systems: in serial and in parallel
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DOI：
10.1016/j.sbi.2007.03.004
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发表时间：
2007-04-01
影响因子：
6.8
通讯作者：
Voth, Gregory A.
中科院分区：
文献类型：
--
作者：
Ayton, Gary S.;Noid, Will G.;Voth, Gregory A.
近年来，复杂生物过程的多尺度模拟取得了很大的进展。多尺度模型现在已经研究了脂质膜、蛋白质、肽和DNA在从原子到宏观的长度和时间尺度上的结构和动力学。一系列的多尺度方法，参数化低分辨率的粗粒度模型与高分辨率模型的数据研究了长时间或长度尺度的现象，不能与原子详细的模型进行研究。直接耦合高分辨率和低分辨率模型的并行多尺度方法有效地探索了生物分子的缓慢结构转变和长波长波动的重要性。这种模型的成功依赖于新的理论和方法，用于构建精确的多尺度桥梁，在不同分辨率的模型之间传输信息。
Considerable progress has been recently achieved in the multiscale modeling of complex biological processes. Multiscale models have now investigated the structure and dynamics of lipid membranes, proteins, peptides and DNA over length and time scales ranging from the atomic to the macroscopic. Serial multiscale methods that parameterize low-resolution coarse-grained models with data from high-resolution models have studied long time or length scale phenomena that cannot be investigated with atomically detailed models. Parallel multiscale methods that directly couple high- and low-resolution models have efficiently explored slow structural transitions and the importance of long-wavelength fluctuations for biological molecules. The success of such models relies upon new theories and methods for constructing accurate multiscale bridges that transfer information between models with different resolutions.