ArticleThe Journal of chemical physics2015
United polarizable multipole water model for molecular mechanics simulation.
Article in The Journal of chemical physics, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- Ion-Pair Speciation in Aqueous Alkali Fluorides from Nuclear Magnetic Resonance ofThe journal of physical chemistry. B · 2026Article
- Direct observation of liquid-liquid phase coexistence in deeply supercooled water using an accurate polarizable multipole model.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Influence of the Lennard-Jones Combination Rules on the Simulated Properties of Organic Liquids at Optimal Force-Field Parametrization.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
- Article
- Automation of AMOEBA polarizable force field for small molecules: Poltype 2.Journal of computational chemistry · 2022Article
- The automated optimisation of a coarse-grained force field using free energy data.Physical chemistry chemical physics : PCCP · 2021Article
- Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: application to oxygen and nitrogen compounds.Physical chemistry chemical physics : PCCP · 2021Article
- Water in Nanopores and Biological Channels: A Molecular Simulation Perspective.Chemical reviews · 2020Review
- Article
- AMOEBA+ Classical Potential for Modeling Molecular Interactions.Journal of chemical theory and computation · 2019Article
- Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications.Annual review of biophysics · 2019Review
- A QM/MM Derived Polarizable Water Model for Molecular Simulation.Molecules (Basel, Switzerland) · 2018Article
- Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties.Journal of chemical information and modeling · 2018Article
- An empirical extrapolation scheme for efficient treatment of induced dipoles.The Journal of chemical physics · 2016Article
- Therapeutic potential of intracerebroventricular replacement of modified human β-hexosaminidase B for GM2 gangliosidosis.Molecular therapy : the journal of the American Society of Gene Therapy · 2011Article
- Defining the interface between the C-terminal fragment of alpha-transducin and photoactivated rhodopsin.Biophysical journal · 2007Article
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Authors and funding
5 authors.
Funding
Abstract
We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3-5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polarizable water model, both electrostatic (permanent and induced) and van der Waals representations have been reduced to a single site located at the oxygen atom. The permanent charge distribution is described via the molecular dipole and quadrupole moments and the many-body polarization via an isotropic molecular polarizability, all located at the oxygen center. Similarly, a single van der Waals interaction site is used for each water molecule. Hydrogen atoms are retained only for the purpose of defining local frames for the molecular multipole moments and intramolecular vibrational modes. The parameters have been derived based on a combination of ab initio quantum mechanical and experimental data set containing gas-phase cluster structures and energies, and liquid thermodynamic properties. For validation, additional properties including dimer interaction energy, liquid structures, self-diffusion coefficient, and shear viscosity have been evaluated. The results demonstrate good transferability from the gas to the liquid phase over a wide range of temperatures, and from nonpolar to polar environments, due to the presence of molecular polarizability. The water coordination, hydrogen-bonding structure, and dynamic properties given by uAMOEBA are similar to those derived from the all-atom AMOEBA03 model and experiments. Thus, the current model is an accurate and efficient alternative for modeling water.
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