ArticleJournal of computational chemistry2020
A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics.
Article in Journal of computational chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Molecule-Environment Embedding with Quantum Monte Carlo: Electrons Interacting with Drude Oscillators.Journal of chemical theory and computation · 2025Article
- Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer.Journal of chemical theory and computation · 2025Article
- Interacting Quantum Atoms and Multipolar Electrostatic Study of XH···π Interactions.ACS omega · 2023Article
- Can Machine Learning Predict the Phase Behavior of Surfactants?The journal of physical chemistry. B · 2023Article
- Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations.The journal of physical chemistry. A · 2023Article
- An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation.Journal of chemical information and modeling · 2023Review
- Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water.Journal of chemical theory and computation · 2022Article
- Non-covalent interactions from a Quantum Chemical Topology perspective.Journal of molecular modeling · 2022Article
- DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field.Journal of chemical theory and computation · 2021Article
- Water in Nanopores and Biological Channels: A Molecular Simulation Perspective.Chemical reviews · 2020Review
- A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics.Journal of computational chemistry · 2020Article
- Implementation of Geometry-Dependent Charge Flux into the Polarizable AMOEBA+ Potential.The journal of physical chemistry letters · 2020Article
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Authors and funding
6 authors.
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Abstract
Key to progress in molecular simulation is the development of advanced models that go beyond the limitations of traditional force fields that employ a fixed, point charge-based description of electrostatics. Taking water as an example system, the FFLUX framework is shown capable of producing models that are flexible, polarizable and have a multipolar description of the electrostatics. The kriging machine-learning methods used in FFLUX are able to reproduce the intramolecular potential energy surface and multipole moments of a single water molecule with chemical accuracy using as few as 50 training configurations. Molecular dynamics simulations of water clusters (25-216 molecules) using the new FFLUX model reveal that incorporating charge-quadrupole, dipole-dipole, and quadrupole-charge interactions into the description of the electrostatics results in significant changes to the intermolecular structuring of the water molecules. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.
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