A Coarse-Grained SPICA Makeover for Solvated and Bare Sodium and Chloride Ions,Journal of Chemical Theory and Computation

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A Coarse-Grained SPICA Makeover for Solvated and Bare Sodium and Chloride Ions
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2024-08-19 , DOI: 10.1021/acs.jctc.4c00529
Janak Prabhu ₁ , Matteo Frigerio ₂ , Emanuele Petretto ₁ , Pablo Campomanes ₁ , Stefan Salentinig _{2,

3} , Stefano Vanni _{1,

3}

Affiliation

Aqueous ionic solutions are pivotal in various scientific domains due to their natural prevalence and vital roles in biological and chemical processes. Molecular dynamics has emerged as an effective methodology for studying the dynamic behavior of these systems. While all-atomistic models have made significant strides in accurately representing and simulating these ions, the challenge persists in achieving precise models for coarse-grained (CG) simulations. Our study introduces two optimized models for sodium and chloride ions within the nonpolarizable surface property fitting coarse-grained force field (SPICA-FF) framework. The two models represent solvated ions, such as the original FF model, and unsolvated or bare ions. The nonbonded Lennard-Jones interactions were reparameterized to faithfully reproduce bulk properties, including density and surface tension, in sodium chloride solutions at varying concentrations. Notably, these optimized models replicate experimental surface tensions at high ionic strengths, a property not well-captured by the ions of the original model in the SPICA-FF. The optimized unsolvated model also proved successful in reproducing experimental osmotic pressure. Additionally, the newly reparameterized ion models capture hydrophobic interactions within sodium chloride solutions and show qualitative agreement when modeling structural changes in phospholipid bilayers, aligning with experimental observations. For aqueous solutions, these optimized models promise a more precise representation of the ion behavior.

中文翻译：

针对溶剂化和裸钠离子和氯离子的粗粒度 SPICA 改造

离子水溶液由于其自然存在以及在生物和化学过程中的重要作用，在各个科学领域都至关重要。分子动力学已成为研究这些系统动态行为的有效方法。尽管全原子模型在准确表示和模拟这些离子方面取得了重大进展，但在实现粗粒度 (CG) 模拟的精确模型方面仍然存在挑战。我们的研究在拟合粗粒力场 (SPICA-FF) 框架的非极化表面特性中引入了钠离子和氯离子的两个优化模型。这两个模型代表溶剂化离子（例如原始 FF 模型）和非溶剂化离子或裸离子。非键联伦纳德-琼斯相互作用被重新参数化，以忠实地再现不同浓度氯化钠溶液中的体积特性，包括密度和表面张力。值得注意的是，这些优化的模型复制了高离子强度下的实验表面张力，这是 SPICA-FF 中原始模型的离子无法很好地捕获的特性。优化的非溶剂化模型在重现实验渗透压方面也被证明是成功的。此外，新重新参数化的离子模型捕获了氯化钠溶液中的疏水相互作用，并在模拟磷脂双层结构变化时显示出定性一致性，与实验观察结果一致。对于水溶液，这些优化的模型有望更精确地表示离子行为。

更新日期：2024-08-19

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