Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field,Journal of Chemical Theory and Computation

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Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2024-08-26 , DOI: 10.1021/acs.jctc.4c00743
Ricky Nencini _{1,

2,

3} , Carmelo Tempra ₁ , Denys Biriukov _{1,

4,

5} , Miguel Riopedre-Fernandez ₁ , Victor Cruces Chamorro ₁ , Jakub Polák ₆ , Philip E Mason ₁ , Daniel Ondo ₆ , Jan Heyda ₆ , O H Samuli Ollila _{2,

7} , Pavel Jungwirth ₁ , Matti Javanainen _{1,

2} , Hector Martinez-Seara ₁

Affiliation

prosECCo75 is an optimized force field effectively incorporating electronic polarization via charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular dynamics simulations for interactions in biologically relevant systems involving water, ions, proteins, lipids, and saccharides. Recognizing the inherent limitations of nonpolarizable force fields in precisely modeling electrostatic interactions essential for various biological processes, we mitigate these shortcomings by accounting for electronic polarizability in a physically rigorous mean-field way that does not add to computational costs. With this scaling of (both integer and partial) charges within the CHARMM36 framework, prosECCo75 addresses overbinding artifacts. This improves agreement with experimental ion binding data across a broad spectrum of systems─lipid membranes, proteins (including peptides and amino acids), and saccharides─without compromising their biomolecular structures. prosECCo75 thus emerges as a computationally efficient tool providing enhanced accuracy and broader applicability in simulating the complex interplay of interactions between ions and biomolecules, pivotal for improving our understanding of many biological processes.

中文翻译：

有效包含电子极化可改善静电相互作用的描述：prosECCo75 生物分子力场

proECCo75 是一种优化的力场，通过电荷缩放有效地结合了电子极化。它旨在提高名义上不可极化分子动力学模拟的准确性，以模拟涉及水、离子、蛋白质、脂质和糖类的生物相关系统中的相互作用。认识到不可极化力场在精确模拟对各种生物过程至关重要的静电相互作用方面的固有局限性，我们通过以物理严格的平均场方式考虑电子极化率来减轻这些缺点，而不会增加计算成本。通过 CHARMM36 框架内的这种（整数和部分）费用缩放，prosECCo75 解决了过度绑定问题。这提高了与广泛系统（脂质膜、蛋白质（包括肽和氨基酸）和糖类）的实验离子结合数据的一致性，而不会影响其生物分子结构。因此，prosECCo75 成为一种计算高效的工具，在模拟离子和生物分子之间复杂的相互作用时提供更高的准确性和更广泛的适用性，这对于提高我们对许多生物过程的理解至关重要。

更新日期：2024-08-26

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