総説
脂質膜系の粗視化力場SPICAの開発とその展望
キーワード:
coarse-grained,
force field,
lipid membranes,
free energy calculation,
tension,
phase separation
2020 年 60 巻 3 号 p. 157-161
詳細
2020 年 60 巻 3 号 p. 157-161
We illustrate a series of molecular dynamics simulations of lipid membranes using the coarse-grained model, SPICA force field. The force field was designed to reproduce the experimental thermodynamic quantities such as surface tension, density, and solvation free energy, and simultaneously the molecular distribution functions calculated from all-atom molecular simulations. Further, the elastic properties and line tension of lipid membranes are well reproduced, which guarantees a reasonable morphology of lipid aggregates. The molecular library now includes several different lipids as well as cholesterols. Large scale simulations and free energy calculations are described to show the performance of the SPICA force field.
