Nikitin Alexei, Del Frate Gianluca
Engelhardt Institute of Molecular Biology, Russian Academy of Sciences, Moscow, 119991, Russian Federation.
Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126, Pisa, Italy.
J Comput Chem. 2019 Oct 30;40(28):2464-2472. doi: 10.1002/jcc.26021. Epub 2019 Jul 13.
The parametrization of classical nonbonded models of metal ions has been widely addressed in the recent years. Despite the continuous development of novel and more physically inspired functional forms, the 12-6 Lennard-Jones plus Coulomb potential is still the most adopted force field in molecular dynamics (MD) codes, owing to its simple form and easy implementation. However, due to the integer formal charge, unpolarizable force fields of ions may suffer from overestimated interatomic electrostatic interactions, leading to nonphysical clustering or repulsion between such full charges. The electronic continuum correction (ECC) can fix this problem through a simple inclusion of solvent polarization effects via ionic charge rescaling. In this work, the development of novel nonbonded models for mono, divalent, and highly charged metal ions is presented. For each metal species, the ionic charge has been scaled, according to the ECC. Lennard-Jones parameters have been optimized using experimental structural and thermodynamic properties as target quantities. Performances of the proposed models are discussed and compared with the literature data, while transferability attitudes among different and well-known water models are evaluated. © 2019 Wiley Periodicals, Inc.
近年来，金属离子经典非键模型的参数化问题已得到广泛探讨。尽管新型的、更具物理启发意义的函数形式不断发展，但12 - 6 Lennard - Jones加库仑势仍因其形式简单、易于实现，在分子动力学（MD）代码中成为最常用的力场。然而，由于离子的形式电荷为整数，不可极化的离子力场可能会因原子间静电相互作用被高估，导致这些全电荷之间出现非物理的聚集或排斥现象。电子连续介质校正（ECC）可通过简单地经由离子电荷重缩放纳入溶剂极化效应来解决此问题。在这项工作中，展示了针对单价、二价和高电荷金属离子的新型非键模型的开发。对于每种金属物种，已根据ECC对离子电荷进行了缩放。Lennard - Jones参数已使用实验结构和热力学性质作为目标量进行了优化。讨论了所提出模型的性能，并与文献数据进行了比较，同时评估了不同且知名的水模型之间的可转移性情况。© 2019威利期刊公司
