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Biophysica 1 279 296 2021 by Federico Fogolari is a document available to read on EtoBox.
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This article discusses a novel approach to estimating solvent entropy in molecular dynamics simulations by relabeling water molecules to address their indistinguishability. The authors propose using the k-th nearest neighbour method alongside mutual information expansion and maximum information spanning tree techniques to compute single-molecule entropy more effectively. The findings suggest that this relabeling method is a promising solution for accurately calculating solvation entropy in biomolecular syst
- Author
- Federico Fogolari
- Language
- EN