ArticleMolecules (Basel, Switzerland)2018
A QM/MM Derived Polarizable Water Model for Molecular Simulation.
Article in Molecules (Basel, Switzerland), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Deriving a Polarizable Force Field for Biomolecular Building Blocks with Minimal Empirical Calibration.The journal of physical chemistry. B · 2020Article
- Hybrid Molecular Dynamics for Elucidating Cooperativity Between Halogen Bond and Water Molecules During the Interaction of p53-Y220C and the PhiKan5196 Complex.Frontiers in chemistry · 2020Article
- Water in protein hydration and ligand recognition.Journal of molecular recognition : JMR · 2019Review
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Authors and funding
3 authors.
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Abstract
In this work, we propose an improved QM/MM-based strategy to determine condensed-phase polarizabilities and we use this approach to optimize a new and simple polarizable four-site water model for classical molecular simulation. For the determination of the model value for the polarizability from QM/MM, we show that our proposed consensus-fitting strategy significantly reduces the uncertainty in calculated polarizabilities in cases where the size of the local external electric field is small. By fitting electrostatic, polarization and dispersion properties of our water model based on quantum and/or combined QM/MM calculations, only a single model parameter (describing exchange repulsion) is left for empirical calibration. The resulting model performs well in describing relevant pure-liquid thermodynamic and transport properties, which illustrates the merit of our approach to minimize the number of free variables in our model.
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Registered trials
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