Considerations of Recent All-Atom Lipid Force Field Development
Considerations of Recent All-Atom Lipid Force Field Development
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DOI：
10.1021/acs.jpcb.1c02417
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发表时间：
2021-05-28
影响因子：
3.3
通讯作者：
Klauda, Jeffery B.
中科院分区：
文献类型：
--
作者：
Klauda, Jeffery B.
生物分子的分子模拟需要通过力场准确地描述分子间的相互作用。这一视角的重点是全原子类脂FF。最近加入的CHARMM36脂类FF继续扩大了研究人员用各种生物重要脂类探测膜结构和功能的能力。目前，人们正在努力减少对全原子类脂FF的假设。通过颗粒网格Ewald包含远程分散相互作用，使得能够更准确地描述脂质双层和单层属性，而不需要额外的计算成本。很快，使用脂质FF的模拟将不再依赖于短距离截止，并将准确地表示远程弥散。由于FF的复杂性，这需要高效的FF参数化和自动化方法。此外，对于下一代准确表示分子相互作用如何对不同环境做出响应的模拟来说，针对脂质的可极化的FF将是重要的。
Molecular simulations of biological molecules require an accurate description of molecular interactions through a force field (FF). The focus of this Perspective is on all-atom lipid FFs. Recent additions to the CHARMM36 lipid FF continue to expand a researcher's ability to probe membrane structure and function with a wide variety of biologically important lipids. Currently, there is an effort to reduce the assumptions in all-atom lipid FFs. The inclusion of long-range dispersion interaction through particle-mesh Ewald is allowing for more accurate descriptions of lipid bilayer and monolayer properties without additional computational cost. Soon, simulations with lipid FFs will no longer depend on short-range cutoffs and will accurately represent long-range dispersion. This requires efficient FF parametrization with an automated approach due to FF complexity. In addition, polarizable FFs for lipids will be important for the next generation of simulations that accurately represent how molecule interactions respond to a varied environment.