ArticleTheoretical chemistry accounts2009
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applications.
Article in Theoretical chemistry accounts, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 104 papers.
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Who cites it
104 citing papers in PubMed.
- From Hydrogen Bonding to Hydrophobic Control: The Shifting Solvation Mechanism of Ibuprofen in Deep Eutectic Solvents.The journal of physical chemistry. B · 2026Article
- Molecular Dynamics-Instantaneous Frequencies of Molecules Method to Address the Performance of Classical and Rigid Water Force Fields.The journal of physical chemistry. B · 2026Article
- Electronic Polarizability Tunes the Function of the Human Bestrophin 1 ClJournal of chemical theory and computation · 2025Article
- Grand canonical Monte Carlo and deep learning assisted enhanced sampling to characterize the distribution of Mg2+ and influence of the Drude polarizable force field on the stability of folded states of the twister ribozyme.The Journal of chemical physics · 2024Article
- Getting the intermolecular forces correct: introducing the ASTA strategy for a water model.RSC advances · 2024Article
- Electronic Polarizability Tunes the Function of the Human Bestrophin 1 ClbioRxiv : the preprint server for biology · 2024Article
- Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment.Chemical reviews · 2024Review
- Efficient Sampling of Cavity Hydration in Proteins with Nonequilibrium Grand Canonical Monte Carlo and Polarizable Force Fields.Journal of chemical theory and computation · 2024Article
- Influence of electronic polarization on the binding of anions to a chloride-pumping rhodopsin.Biophysical journal · 2023Article
- Quantum chemical studies on hydrogen bonds in helical secondary structures.Biophysical reviews · 2022Review
- Fast Polarizable Water Model for Atomistic Simulations.Journal of chemical theory and computation · 2022Article
- Classical Exchange Polarization: An Anisotropic Variable Polarizability Model.The journal of physical chemistry. B · 2022Article
- Extension of the CHARMM Classical Drude Polarizable Force Field to N- and O-Linked Glycopeptides and Glycoproteins.The journal of physical chemistry. B · 2022Article
- Depolarizing Effects in Hydrogen Bond Energy in 3International journal of molecular sciences · 2022Article
- Quantitative molecular simulations.Physical chemistry chemical physics : PCCP · 2022Review
- Electronic Polarization Is Essential for the Stabilization and Dynamics of Buried Ion Pairs in Staphylococcal Nuclease Mutants.Journal of the American Chemical Society · 2022Article
- Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing.Scientific reports · 2022Article
- Singular value decomposition analysis of the electron density changes occurring upon electrostatic polarization of water.RSC advances · 2022Article
- How Hierarchical Interactions Make Membraneless Organelles Tick Like Clockwork.Trends in biochemical sciences · 2021Review
- Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian.The Journal of chemical physics · 2020Article
44 more citing papers are in PubMed but not listed here.
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3 authors.
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Abstract
A current emphasis in empirical force fields is on the development of potential functions that explicitly treat electronic polarizability. In the present article, the commonly used methodologies for modelling electronic polarization are presented along with an overview of selected application studies. Models presented include induced point-dipoles, classical Drude oscillators, and fluctuating charge methods. The theoretical background of each method is followed by an introduction to extended Langrangian integrators required for computationally tractable molecular dynamics simulations using polarizable force fields. The remainder of the review focuses on application studies using these methods. Emphasis is placed on water models, for which numerous examples exist, with a more thorough discussion presented on the recently published models associated with the Drude-based CHARMM and the AMOEBA force fields. The utility of polarizable models for the study of ion solvation is then presented followed by an overview of studies of small molecules (e.g. CCl(4), alkanes, etc) and macromolecule (proteins, nucleic acids and lipid bilayers) application studies. The review is written with the goal of providing a general overview of the current status of the field and to facilitate future application and developments.
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