A physically grounded damped dispersion model with particle mesh Ewald summation.

Journal article

Joshua A. Rackers, Chengwen Liu, Pengyu Y. Ren, J. Ponder
Journal of Chemical Physics, 2018

Cite

APA Click to copy
Rackers, J. A., Liu, C., Ren, P. Y., & Ponder, J. (2018). A physically grounded damped dispersion model with particle mesh Ewald summation. Journal of Chemical Physics.

Chicago/Turabian Click to copy
Rackers, Joshua A., Chengwen Liu, Pengyu Y. Ren, and J. Ponder. “A Physically Grounded Damped Dispersion Model with Particle Mesh Ewald Summation.” Journal of Chemical Physics (2018).

MLA Click to copy
Rackers, Joshua A., et al. “A Physically Grounded Damped Dispersion Model with Particle Mesh Ewald Summation.” Journal of Chemical Physics, 2018.

BibTeX Click to copy

@article{joshua2018a,
  title = {A physically grounded damped dispersion model with particle mesh Ewald summation.},
  year = {2018},
  journal = {Journal of Chemical Physics},
  author = {Rackers, Joshua A. and Liu, Chengwen and Ren, Pengyu Y. and Ponder, J.}
}

Abstract

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.