ArticleJournal of chemical theory and computation2021
Polarizable Water Potential Derived from a Model Electron Density.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed.
- Reparameterization of the Amber RNA Force Field Non-Bonded Terms.bioRxiv : the preprint server for biology · 2026Article
- Is the Atomic Quadrupole Moment of a Carbon Atom in Graphene Zero? The Case for a Rational Definition of the Properties of Atoms in a Molecule.The journal of physical chemistry letters · 2026Article
- Review
- A Simple, Polarizable, Rigid, 3-Point Water Model Using the Direct Polarization Approximation.Journal of chemical theory and computation · 2025Article
- The Q-AMOEBA (CF) Polarizable Potential.The journal of physical chemistry letters · 2025Article
- Quantification of Anisotropy in Exchange and Dispersion Interactions: A Simple Model for Physics-Based Force Fields.The journal of physical chemistry letters · 2024Article
- 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
- Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond.The journal of physical chemistry letters · 2024Article
- Evaluating Polarizable Biomembrane Simulations against Experiments.Journal of chemical theory and computation · 2024Article
- Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4, and Tinker-HP.The Journal of chemical physics · 2024Article
- Beyond isotropic repulsion: Classical anisotropic repulsion by inclusion of p orbitals.The Journal of chemical physics · 2024Article
- Crystal Polymorph Search in theCrystal growth & design · 2024Article
- Critical Evaluation of Polarizable and Nonpolarizable Force Fields for Proteins Using Experimentally Derived Nitrile Electric Fields.Journal of the American Chemical Society · 2024Article
- The heterogeneity of aqueous solutions: the current situation in the context of experiment and theory.Frontiers in chemistry · 2024Review
- Hybrid classical/machine-learning force fields for the accurate description of molecular condensed-phase systems.Chemical science · 2023Article
- A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions.Scientific data · 2023Article
- A transferable double exponential potential for condensed phase simulations of small molecules.Digital discovery · 2023Article
- A generalized Kirkwood implicit solvent for the polarizable AMOEBA protein model.The Journal of chemical physics · 2023Article
- Uncovering the Contributions of Charge Regulation to the Stability of Single Alpha Helices.Chemphyschem : a European journal of chemical physics and physical chemistry · 2023Article
- Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions.Journal of chemical theory and computation · 2023Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like atom. This framework is used to derive and parametrize individual terms describing charge penetration damped permanent electrostatics, damped polarization, charge transfer, anisotropic Pauli repulsion, and damped dispersion interactions. Initial parameter values were fit to Symmetry Adapted Perturbation Theory (SAPT) energy components for ten water dimer configurations, as well as the radial and angular dependence of the canonical dimer. The SAPT-based parameters were then systematically refined to extend the treatment to water bulk phases. The final HIPPO water model provides a balanced representation of a wide variety of properties of gas phase clusters, liquid water, and ice polymorphs, across a range of temperatures and pressures. This water potential yields a rationalization of water structure, dynamics, and thermodynamics explicitly correlated with an
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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.