期刊
CURRENT OPINION IN STRUCTURAL BIOLOGY
卷 22, 期 2, 页码 175-186出版社
CURRENT BIOLOGY LTD
DOI: 10.1016/j.sbi.2012.01.011
关键词
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资金
- NSF
- CREST-JST
- KAKENHI [11004604]
- MEXT
- Computational Materials Science Initiative (CMSI), Japan
- Grants-in-Aid for Scientific Research [23350014] Funding Source: KAKEN
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1120901] Funding Source: National Science Foundation
Coarse-grained (CG) molecular models are now widely used to understand the structure and functionality of macromolecular self-assembling systems. In the last few years, significant efforts have been devoted to construct quantitative CG models based on data from molecular dynamics (MD) simulations with more detailed all-atom (AA) intermolecular force fields as well as experimental thermodynamic data. We review some of the recent progress pertaining to the MD simulation of self-assembling macromolecular systems, using as illustrations the application of CG models to probe surfactant and lipid self-assembly including liposome and dendrimersome formation as well as the interaction of biomembranes with nanoparticles.
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