ArticlePhysical chemistry chemical physics : PCCP2016
An optimized charge penetration model for use with the AMOEBA force field.
Article in Physical chemistry chemical physics : PCCP, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 35 papers.
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Who cites it
35 citing papers in PubMed.
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- How well do various QM-derived net atomic charges reproduce the electrostatic potential surrounding a material across multiple geometric conformations?RSC advances · 2025Article
- Revisiting the Hunter-Sanders Model for π-π Interactions.Journal of the American Chemical Society · 2025Article
- A new method to calculate broadband dielectric spectra of solvents from molecular dynamics simulations demonstrated with polarizable force fields.The Journal of chemical physics · 2024Article
- 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
- Hybrid classical/machine-learning force fields for the accurate description of molecular condensed-phase systems.Chemical science · 2023Article
- The Energetic Origins of Pi-Pi Contacts in Proteins.Journal of the American Chemical Society · 2023Article
- Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions.Journal of chemical theory and computation · 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
- Inclusion of High-Field Target Data in AMOEBA's Calibration Improves Predictions of Protein-Ion Interactions.Journal of chemical information and modeling · 2022Article
- Classical Exchange Polarization: An Anisotropic Variable Polarizability Model.The journal of physical chemistry. B · 2022Article
- Tracking Topological and Electronic Effects on the Folding and Stability of Guanine-Deficient RNA G-Quadruplexes, Engineered with a New Computational Tool for De Novo Quadruplex Folding.International journal of molecular sciences · 2022Article
- Automation of AMOEBA polarizable force field for small molecules: Poltype 2.Journal of computational chemistry · 2022Article
- Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N-heterocycles.Journal of computational chemistry · 2022Article
- Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations.Journal of chemical theory and computation · 2022Article
- Integration of Experimental Data and Use of Automated Fitting Methods in Developing Protein Force Fields.Communications chemistry · 2022Review
- Polarizable Water Potential Derived from a Model Electron Density.Journal of chemical theory and computation · 2021Article
- Interaction Energy Analysis of Monovalent Inorganic Anions in Bulk Water Versus Air/Water Interface.Molecules (Basel, Switzerland) · 2021Article
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6 authors.
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Abstract
The principal challenge of using classical physics to model biomolecular interactions is capturing the nature of short-range interactions that drive biological processes from nucleic acid base stacking to protein-ligand binding. In particular most classical force fields suffer from an error in their electrostatic models that arises from an ability to account for the overlap between charge distributions occurring when molecules get close to each other, known as charge penetration. In this work we present a simple, physically motivated model for including charge penetration in the AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications) force field. With a function derived from the charge distribution of a hydrogen-like atom and a limited number of parameters, our charge penetration model dramatically improves the description of electrostatics at short range. On a database of 101 biomolecular dimers, the charge penetration model brings the error in the electrostatic interaction energy relative to the ab initio SAPT electrostatic interaction energy from 13.4 kcal mol
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