ArticleThe journal of physical chemistry letters2020
Implementation of Geometry-Dependent Charge Flux into the Polarizable AMOEBA+ Potential.
Article in The journal of physical chemistry letters, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
26 citing papers in PubMed.
- Insights from the Absorption Coefficient for the Development of Polarizable (Multipole) Force Fields.Molecules (Basel, Switzerland) · 2025Article
- The Q-AMOEBA (CF) Polarizable Potential.The journal of physical chemistry letters · 2025Article
- Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer.Journal of chemical theory and computation · 2025Article
- Toward Gaussian Process Regression Modeling of a Urea Force Field.The journal of physical chemistry. A · 2024Article
- Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations.Journal of chemical theory and computation · 2024Article
- Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond.The journal of physical chemistry letters · 2024Article
- Beyond isotropic repulsion: Classical anisotropic repulsion by inclusion of p orbitals.The Journal of chemical physics · 2024Article
- How Chromophore Labels Shape the Structure and Dynamics of a Peptide Hydrogel.Biomacromolecules · 2024Article
- Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide.Journal of chemical theory and computation · 2023Article
- LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole-Based Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution.Journal of chemical theory and computation · 2023Article
- Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations.The journal of physical chemistry. A · 2023Article
- Unexpected polarization properties of sub-nanosized magnesium clusters.RSC advances · 2023Article
- Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water.Journal of chemical theory and computation · 2022Article
- Automation of AMOEBA polarizable force field for small molecules: Poltype 2.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
- Perspectives in the Computational Modeling of New Generation, Biocompatible Ionic Liquids.The journal of physical chemistry. B · 2022Review
- Atomic Polarizabilities for Interactive Dipole Induction Models.Journal of chemical information and modeling · 2022Article
- DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field.Journal of chemical theory and computation · 2021Article
- Polarizable Water Potential Derived from a Model Electron Density.Journal of chemical theory and computation · 2021Article
- Advanced Electrostatic Model for Monovalent Ions Based on Ab Initio Energy Decomposition.Journal of chemical information and modeling · 2021Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
Abstract
Molecular dynamics (MD) simulations employing classical force fields (FFs) have been widely used to model molecular systems. The important ingredient of the current FFs, atomic charge, remains fixed during MD simulations despite the atomic environment or local geometry changes. This approximation hinders the transferability of the potential being used in multiple phases. Here we implement a geometry-dependent charge flux (GDCF) model into the multipole-based AMOEBA+ polarizable potential. The CF in the current work explicitly depends on the local geometry (bond and angle) of the molecule. To our knowledge, this is the first study that derives energy and force expressions due to GDCF in a multipole-based polarizable FF framework. Due to the inclusion of GDCF, the AMOEBA+ water model is noticeably improved in terms of describing the monomer properties, cluster binding/interaction energy, and a variety of liquid properties, including the infrared spectra that previous flexible water models were not able to capture.
Identifiers
What OpenQuestion holds
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.