Ma Ming, Song Junjie, Dong Yi, Fang Weihai, Gao Lianghui
Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, 19 Xin-Jie-Kou-Wai Street, Beijing 100875, China.
Phys Chem Chem Phys. 2023 Aug 23;25(33):22232-22243. doi: 10.1039/d3cp01839c.
Triglycerides (TGs) play important roles in renewable energies, food production, medicine, and metabolism in organisms. Here, we developed a novel coarse-grained (CG) force field (FF) for triglycerides to reproduce both the structural and thermodynamic properties of bulk TGs, TG/air interfaces, and TG/water mixtures using molecular dynamics (MD) simulations. We rigorously optimized the bonded and nonbonded force parameters between the CG beads of TGs and nonbonded force parameters between TG beads and polarizable CG water beads by employing an efficient -multilinear interpolation parameterization algorithm recently developed by us. This CG FF performs very well in reproducing the percolating network of the TG bulk phase self-assembled in water and a variety of molecular conformations predicted by all-atom MD simulations. More importantly, it also correctly reproduces multiple experimentally measurable macroscopic thermodynamic properties, including the density and surface tensions of both the TG/air and TG/water interfaces. This paves the way for studying more complicated systems involving TGs on a large scale.
甘油三酯（TGs）在可再生能源、食品生产、医学以及生物体新陈代谢中发挥着重要作用。在此，我们开发了一种用于甘油三酯的新型粗粒度（CG）力场（FF），通过分子动力学（MD）模拟来再现本体TGs、TG/空气界面以及TG/水混合物的结构和热力学性质。我们采用了我们最近开发的一种高效的多线性插值参数化算法，严格优化了TGs的CG珠子之间的键合力参数以及TG珠子与可极化CG水珠子之间的非键合力参数。这种CG FF在再现水中自组装的TG本体相的渗流网络以及全原子MD模拟预测的各种分子构象方面表现出色。更重要的是，它还能正确再现多个实验可测量的宏观热力学性质，包括TG/空气和TG/水界面的密度和表面张力。这为大规模研究涉及TGs的更复杂系统铺平了道路。
