Pastor R W, Mackerell A D
Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD 20892.
J Phys Chem Lett. 2011;2(13):1526-1532. doi: 10.1021/jz200167q.
The development of the CHARMM additive all-atom lipid force field (FF) is traced from the early 1990's to the most recent version (C36) published in 2010. Though simulations with early versions yielded useful results, they failed to reproduce two important quantities: a zero surface tension at the experimental bilayer surface area, and the signature splitting of the deuterium order parameters in the glycerol and upper chain carbons. Systematic optimization of parameters based on high level quantum mechanical data and free energy simulations have resolved these issues, and bilayers with a wide range of lipids can be simulated in tensionless ensembles using C36. Issues associated with other all-atom lipid FFs, success and limitations in the C36 FF and ongoing developments are also discussed.
CHARMM加性全原子脂质力场（FF）的发展历程可追溯到20世纪90年代初，直至2010年发布的最新版本（C36）。尽管早期版本的模拟产生了有用的结果，但它们未能重现两个重要量：实验双层表面积处的零表面张力，以及甘油和上链碳中氘序参数的特征分裂。基于高水平量子力学数据和自由能模拟对参数进行系统优化解决了这些问题，并且使用C36可以在无张力系综中模拟具有广泛脂质的双层。还讨论了与其他全原子脂质FF相关的问题、C36 FF的成功与局限性以及正在进行的发展。
