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A ComparativeStudy of Transferable Aspherical PseudoatomDatabank and Classical Force Fields for Predicting Electrostatic Interactionsin Molecular Dimers

机译：比较可转移非球面假原子的研究数据库和经典力场用于预测静电相互作用在分子二聚体中

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Accurate and fast evaluation of electrostatic interactions in molecular systems is one of the most challenging tasks in the rapidly advancing field of macromolecular chemistry and drug design. Electrostatic interactions are of crucial importance in biological systems. They are well represented by quantum mechanical methods; however, such calculations are computationally expensive. In this study, we have evaluated the University of Buffalo Pseudoatom Databank (UBDB)1,2 approach for approximation of electrostatic properties of macromolecules and their complexes. We selected the S663 and JSCH-20054 data sets (208 molecular complexes in total) for this study. These complexes represent a wide range of chemical and biological systems for which hydrogen bonding, electrostatic, and van der Waals interactions play important roles. Reference electrostatic energies were obtained directly from wave functions at the B3LYP/aug-cc-pVTZ level of theory using the SAPT (Symmetry-Adapted Perturbation Theory) scheme for calculation of electrostatic contributions to total intermolecular interaction energies. Electrostatic energies calculated on the basisof the UBDB were compared with corresponding reference results. Resultswere also compared with energies computed using a point charge modelfrom popular force fields (AM1-BCC and RESP used in AMBER and CGenFFfrom CHARMM family). The energy trends are quite consistent (R2 ≈ 0.98) for the UBDB method as comparedto the AMBER5 and CHARMM force field methods6(R2 ≈ 0.93on average). The RSMEs do not exceed 3.2 kcal mol–1 for the UBDB and are in the range of 3.7–7.6 kcal mol–1 for the point charge models. We also investigatedthe discrepancies in electrostatic potentials and magnitudes of dipolemoments among the tested methods. This study shows that estimationof electrostatic interaction energies using the UBDB databank is accurateand reasonably fast when compared to other known methods, which openspotential new applications to macromolecules.
机译：在迅速发展的大分子化学和药物设计领域，准确，快速地评估分子系统中的静电相互作用是最具挑战性的任务之一。静电相互作用在生物系统中至关重要。它们用量子力学方法很好地表示。但是，这样的计算在计算上是昂贵的。在这项研究中，我们评估了布法罗大学伪原子数据库（UBDB）1,2方法对大分子及其配合物的静电性质的近似估计。我们为这项研究选择了S663和JSCH-20054数据集（总共208个分子复合物）。这些络合物代表了广泛的化学和生物系统，氢键，静电和范德华相互作用在其中发挥重要作用。使用SAPT（对称自适应扰动理论）方案，从B3LYP / aug-cc-pVTZ理论水平的波函数直接获得参考静电能，以计算对总分子间相互作用能的静电贡献。静电能量的计算依据UBDB的数据与相应的参考结果进行了比较。结果还与使用点电荷模型计算出的能量进行了比较来自流行部队领域（用于AMBER和CGenFF的AM1-BCC和RESP（来自CHARMM家族）。与UBDB方法相比，能量趋势相当一致（R 2 ≈0.98）到AMBER5和CHARMM力场方法6（R 2 ≈0.93一般）。对于UBDB，RSME不超过3.2 kcal mol -1 ，对于点电荷模型，RSME的范围在3.7–7.6 kcal mol -1 范围内。我们还调查了静电势和偶极子幅度的差异测试方法中的关键时刻。这项研究表明UBDB数据库对静电相互作用能的精确计算与其他已知方法相比，速度相当快潜在的大分子新应用。

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