期刊
JOURNAL OF CHEMICAL PHYSICS
卷 149, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5030434
关键词
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资金
- U.S. National Institutes of Health [NIGMS R01 GM114237, NIGMS R01 GM106137]
- U.S. National Science Foundation
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. Published by AIP Publishing.
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