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- W2611389970 abstract "Despite the advancement of implicit solvent models, explicit solvation – or rather, cluster-continuum methods – are still necessary for the accurate description of most polar reactions. We attempt to answer two important problems: “How many (explicit solvent molecules are needed)?” and “Where (to put them)?” As an answer, we present an unbiased, widely applicable, accurate and efficient method for cluster continuum solvation modeling. The presented method provides a recipe for finding and selecting solvent molecules which are important for the accurate description of the modeled solute. This recipe is, in principle, the same for all solutes, including reaction intermediates and transition structures, and applicable to any solvents. The most important feature of this method is a novel approach for the generation of clusters, in which only important solvent molecules are added to the solute. This approach is based on the concept of functional group solvation basins (FGSB), which are constructed by combining solvation spheres centered on functional groups. Solvation sphere radii are defined by analyzing radial distribution functions of solvent molecules around solute functional groups, which enables the elimination of molecules unperturbed by the solute. Also, the presented method implements a procedure for simple, effective and unbiased generation of geometries with a selected number of solvent molecules. This is achieved by sorting the solvent molecules according to their interaction energy." @default.
- W2611389970 created "2017-05-12" @default.
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- W2611389970 date "2016-06-26" @default.
- W2611389970 modified "2023-09-24" @default.
- W2611389970 title "Modeling the structure and reactivity of organic compounds using a new cluster-continuum solvation method" @default.
- W2611389970 hasPublicationYear "2016" @default.
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