Ho Thi H, Hien Tong Duy, Wilhelmsen Øivind, Trinh Thuat T
Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University Ho Chi Minh City Vietnam
Faculty of Mechanical - Electrical and Computer Engineering, School of Technology, Van Lang University Ho Chi Minh City Vietnam.
RSC Adv. 2024 Sep 3;14(38):28125-28137. doi: 10.1039/d4ra04898a. eCollection 2024 Aug 29.
Polyethylene glycol (PEG) is a versatile chemical with numerous applications in various fields, including biomedical research, pharmaceutical development, and industrial manufacturing. Molecular dynamics (MD) is a powerful tool for investigating the thermophysical properties of PEG molecules. In this study, we employ the General AMBER force field (GAFF) to perform MD simulations on various PEG oligomers, focusing on the calculation of density, self-diffusion coefficients, shear viscosity, and thermal conductivity. The results demonstrate excellent agreement with experimental data, where GAFF outperforms other force fields in reproducing thermophysical properties. For a PEG tetramer, the GAFF force field reproduces experimental data within 5% for the density, 5% for the diffusion coefficient, and 10% for the viscosity. In comparison, the OPLS force field displays significant deviations exceeding 80% for the diffusion coefficient and 400% for the viscosity. A detailed analysis of partial charge distributions and dihedral angles reveals that they significantly impact the structural behavior of PEG oligomers. The findings highlight the GAFF force field as one of the most accurate and reliable options for simulating systems with PEGs.
聚乙二醇（PEG）是一种用途广泛的化学物质，在包括生物医学研究、药物开发和工业制造在内的各个领域都有众多应用。分子动力学（MD）是研究PEG分子热物理性质的有力工具。在本研究中，我们采用通用琥珀色力场（GAFF）对各种PEG低聚物进行MD模拟，重点计算密度、自扩散系数、剪切粘度和热导率。结果表明与实验数据高度吻合，在再现热物理性质方面，GAFF优于其他力场。对于PEG四聚体，GAFF力场在密度方面将实验数据再现至5%以内，扩散系数方面为5%以内，粘度方面为10%以内。相比之下，OPLS力场在扩散系数方面显示出超过80%的显著偏差，在粘度方面为400%。对部分电荷分布和二面角的详细分析表明，它们对PEG低聚物的结构行为有显著影响。研究结果突出了GAFF力场是模拟含PEG系统最准确、最可靠的选择之一。
