ArticleThe Journal of chemical physics2018
A physically grounded damped dispersion model with particle mesh Ewald summation.
Article in The Journal of chemical physics, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Beyond isotropic repulsion: Classical anisotropic repulsion by inclusion of p orbitals.The Journal of chemical physics · 2024Article
- A Machine Learning Force Field for Bio-Macromolecular Modeling Based on Quantum Chemistry-Calculated Interaction Energy Datasets.Bioengineering (Basel, Switzerland) · 2024Article
- Intermolecular Non-Bonded Interactions from Machine Learning Datasets.Molecules (Basel, Switzerland) · 2023Article
- Dynamic chromatin accessibility tuning by the long noncoding RNA ELDR accelerates chondrocyte senescence and osteoarthritis.American journal of human genetics · 2023Article
- Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set.Journal of chemical theory and computation · 2022Article
- Classical Exchange Polarization: An Anisotropic Variable Polarizability Model.The journal of physical chemistry. B · 2022Article
- A Minimum Quantum Chemistry CCSD(T)/CBS Data Set of Dimeric Interaction Energies for Small Organic Functional Groups: Heterodimers.ACS omega · 2022Article
- Polarizable Water Potential Derived from a Model Electron Density.Journal of chemical theory and computation · 2021Article
- Psi4 1.4: Open-source software for high-throughput quantum chemistry.The Journal of chemical physics · 2020Article
- AMOEBA+ Classical Potential for Modeling Molecular Interactions.Journal of chemical theory and computation · 2019Article
- Classical Pauli repulsion: An anisotropic, atomic multipole model.The Journal of chemical physics · 2019Article
Corrections and comments
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Authors and funding
4 authors.
Funding
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.
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.