Determination of van der Waals Parameters Using a Double Exponential Potential for Nonbonded Divalent Metal Cations in TIP3P Solvent
Determination of van der Waals Parameters Using a Double Exponential Potential for Nonbonded Divalent Metal Cations in TIP3P Solvent
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DOI：
10.1021/acs.jctc.0c01267
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发表时间：
2021-01-27
影响因子：
5.5
通讯作者：
Wang, Junmei
中科院分区：
文献类型：
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作者：
Man, Viet Hoang;Wu, Xiongwu;Wang, Junmei
Lennard-Jones(LJ)相互作用的双指数(DE)泛函形式与LJ势相比有许多优点，包括自然软核特性，便于基于路径的自由能计算，收敛速度快，使用灵活。在这项工作中，我们通过识别DE势，称为DE-TIP3P，为使用TIP3P水模型的分子模拟奠定了应用DE泛函形式的第一步。改进的DE-TIP3电势比LJ电势更好地再现了实验水的性质。随后，我们建立了15种在生物体系中经常出现并发挥重要作用的二价金属离子的非键模型，与DE-TIP3P势和TIP3P水模型相一致。我们的非键阳离子模型与酱等人的复杂的非键伪阳离子模型一样好。Li和Merz提出的非键12-6-4 LJ模型再现了这些离子的实验性质。此外，与Li和Merz提出的折衷(CM)LJ模型和12-6-4 LJ模型相比，我们的非键合模型在模拟氯化镁在水溶液中的性质方面取得了更好的性能。
A double exponential (DE) functional form for Lennard-Jones (LJ) interactions, proposed in our previous study, has many advantages over LJ potentials including a natural softcore characteristic for the convenience of the pathway-based free-energy calculations, fast convergence, and flexibility in use. In this work, we put the first step on the application of the DE functional form by identifying a DE potential, coined DE-TIP3P, for molecular simulations using the TIP3P water model. The developed DE-TIP3 potential was better than LJ potential in reproducing the experimental water properties. Afterward, we developed the nonbonded models of 15 divalent metal ions, which frequently appear and play vital roles in biological systems, to be consistent with the DE-TIP3P potential and TIP3P water model. Our nonbonded models were as good as the complicated nonbonded dummy cationic models by Jiang et al. and the nonbonded 12-6-4 LJ models by Li and Merz in reproducing the experimental properties of those ions. Moreover, our nonbonded models achieved a better performance than the compromise (CM) LJ models and 12-6-4 LJ models, developed by Li and Merz, in reproducing the properties of MgCl2 in aqueous solution.