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Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining
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DOI：10.1021/ct900643r.png)
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摘要
En 中文
The multiscale coarse-graining (MS-CG) method obtains CG interactions from atomistic configurations, as demonstrated previously for a variety of soft matter and biological systems. In this article, recent advances in MS-CG algorithms are described, and a recently developed computer program MSCGFM for MS-CG calculations is introduced. The algorithms enhance the efficiency and stability of MS-CG computations, and these algorithms are incorporated into the MSCGFM program. As a result of these efforts, MS-CG calculations on large scale systems such as peptide and proteins can become tractable, and the numerical stability of solutions for ill-posed MS-CG problems can be regularized efficiently. Various parallelization strategies are also discussed.
Keyword:
FORCE-FIELD
BIOMOLECULAR SYSTEMS
POTENTIAL FUNCTIONS
LIPID-BILAYER
PROTEINS
SIMULATIONS
MODELS
ENERGY
期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
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