ArticleJournal of chemical theory and computation2013
Matching of additive and polarizable force fields for multiscale condensed phase simulations.
Article in Journal of chemical theory and computation, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields.The journal of physical chemistry letters · 2024Article
- Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field.Journal of chemical theory and computation · 2022Article
- Polarizable Empirical Force Field for Halogen-Containing Compounds Based on the Classical Drude Oscillator.Journal of chemical theory and computation · 2018Article
- Balanced Protein-Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein Association.Journal of chemical theory and computation · 2014Article
- Variational Optimization of an All-Atom Implicit Solvent Force Field to Match Explicit Solvent Simulation Data.Journal of chemical theory and computation · 2013Article
- Insights into the Binding of Intrinsically Disordered Proteins from Molecular Dynamics Simulation.Wiley interdisciplinary reviews. Computational molecular scienceArticle
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Authors and funding
2 authors.
Funding
Abstract
Inclusion of electronic polarization effects is one of the key aspects in which the accuracy of current biomolecular force fields may be improved. The principal drawback of such approaches is the computational cost, which typically ranges from 3 - 10 times that of the equivalent additive model, and may be greater for more sophisticated treatments of polarization or other many-body effects. Here, we present a multiscale approach which may be used to enhance the sampling in simulations with polarizable models, by using the additive model as a tool to explore configuration space. We use a method based on information theory to determine the charges for an additive model that has optimal overlap with the polarizable one, and we demonstrate the feasibility of enhancing sampling via a hybrid replica exchange scheme for several model systems. An additional advantage is that, in the process, we obtain a systematic method for deriving charges for an additive model that will be the natural complement to its polarizable parent. The additive charges are found by an effective coarse-graining of the polarizable force field, rather than by
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