A physically grounded damped dispersion model with particle mesh Ewald summation

Joshua A. Rackers, Chengwen Liu, Pengyu Ren, Jay W. Ponder

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


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.

Original languageEnglish
Article number084115
JournalJournal of Chemical Physics
Issue number8
StatePublished - Aug 28 2018


Dive into the research topics of 'A physically grounded damped dispersion model with particle mesh Ewald summation'. Together they form a unique fingerprint.

Cite this