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• W2902188416 endingPage "1661" @default.
• W2902188416 startingPage "1650" @default.
• W2902188416 abstract "Hydrophobic effects drive diverse aqueous assemblies, such as micelle formation or protein folding, wherein the solvent plays an important role. Consequently, characterizing the free energetics of solvent density fluctuations can lead to important insights into these processes. Although techniques such as the indirect umbrella sampling (INDUS) method can be used to characterize solvent fluctuations in static observation volumes of various sizes and shapes, characterizing how the solvent mediates inherently dynamic processes, such as self-assembly or conformational change, remains a challenge. In this work, we generalize the INDUS method to facilitate the enhanced sampling of solvent fluctuations in dynamical observation volumes, whose positions and shapes can evolve. We illustrate the usefulness of this generalization by characterizing water density fluctuations in dynamical volumes pertaining to the hydration of flexible solutes, the assembly of small hydrophobes, and conformational transitions in a model peptide. We also use the method to probe the dynamics of hard spheres." @default.
• W2902188416 created "2018-12-11" @default.
• W2902188416 creator A5021632655 @default.
• W2902188416 creator A5032560388 @default.
• W2902188416 creator A5073661420 @default.
• W2902188416 creator A5082495194 @default.
• W2902188416 date "2019-01-25" @default.
• W2902188416 modified "2023-10-14" @default.
• W2902188416 title "Characterizing Solvent Density Fluctuations in Dynamical Observation Volumes" @default.
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