Polarizable force fields are emerging as a more accurate alternative to additive force fields in terms of modeling and simulations of a variety of chemicals including biomolecules. Explicit treatment of induced polarization in charged species such as phosphates and sulfates offers the potential for achieving an improved atomistic understanding of the physical forces driving their interactions with their environments. To help achieve this, in this study we present balanced Drude polarizable force field parameters for molecular ions including phosphates, sulfates, sulfamates, and oxides. Better balance was primarily achieved in the relative values of minimum interaction energies and distances of the anionic model compounds with water at the Drude and quantum mechanical (QM) model chemistries. Parametrization involved reoptimizing available parameters as well as extending the force field to new molecules with the goal of achieving self-consistency with respect to the Lennard-Jones and electrostatic parameters targeting QM and experimental hydration free energies. The resulting force field parameters achieve consistent treatment across the studied anions, facilitating more balanced simulations of biomolecules and small organic molecules in the context of the classical Drude polarizable force field.

Graphical abstract

中文翻译：

---

分子阴离子的平衡可极化极化Drude力场参数：磷酸盐，硫酸盐，氨基磺酸盐和氧化物。

就包括生物分子在内的多种化学物质的建模和仿真而言，可极化的力场正逐渐成为加力场的更精确替代。显式处理带电物质（例如磷酸盐和硫酸盐）中的感应极化，有可能获得对驱动其与环境相互作用的物理力的更好的原子了解。为了帮助实现这一目标，在这项研究中，我们为分子离子（包括磷酸盐，硫酸盐，氨基磺酸盐和氧化物）提供了平衡的Drude可极化力场参数。较好的平衡主要是在Drude和量子力学（QM）模型化学作用下，最小相互作用能的相对值和阴离子模型化合物与水的距离实现的。参数化包括重新优化可用参数，以及将力场扩展到新分子，以实现关于Lennard-Jones的自洽性以及针对QM和实验水合自由能的静电参数。所得的力场参数在所研究的阴离子上实现了一致的处理，从而有助于在经典Drude极化力场的背景下更平衡地模拟生物分子和有机小分子。

图形概要