具有粒子网格 Ewald 求和的物理接地阻尼色散模型。
A physically grounded damped dispersion model with particle mesh Ewald summation.
机构信息
Program in Computational and Molecular Biophysics, Washington University School of Medicine, Saint Louis, Missouri 63110, USA.
Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712, USA.
出版信息
J Chem Phys. 2018 Aug 28;149(8):084115. doi: 10.1063/1.5030434.
Accurate modeling of dispersion is critical to the goal of predictive biomolecular simulations. To achieve this accuracy, a model must be able to correctly capture both the short-range and asymptotic behavior of dispersion interactions. We present here a damped dispersion model based on the overlap of charge densities that correctly captures both regimes. The overlap damped dispersion model represents a classical physical interpretation of dispersion: the interaction between the instantaneous induced dipoles of two distinct charge distributions. This model is shown to be an excellent fit with symmetry adapted perturbation theory dispersion energy calculations, yielding an RMS error on the S101x7 database of 0.5 kcal/mol. Moreover, the damping function used in this model is wholly derived and parameterized from the electrostatic dipole-dipole interaction, making it not only physically grounded but transferable as well.
准确模拟分散作用对于预测生物分子模拟的目标至关重要。为了实现这种准确性，模型必须能够正确捕捉分散相互作用的短程和渐近行为。我们在这里提出了一种基于电荷密度重叠的阻尼分散模型，该模型能够正确捕捉这两种情况。重叠阻尼分散模型代表了对分散作用的经典物理解释：两个不同电荷分布的瞬时感应偶极子之间的相互作用。结果表明，该模型与对称性自适应微扰理论分散能计算非常吻合，在 S101x7 数据库上的均方根误差为 0.5 kcal/mol。此外，该模型中使用的阻尼函数完全源自静电偶极子-偶极子相互作用，并进行了参数化，因此不仅具有物理基础，而且具有可转移性。
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