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Showing 1 to 3 of 3 for “"solvent accessible surface area"”.
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Delaunay-Laguerre Geometry For Macromolecular Modeling And Implicit Solvation
… for the calculation of molecular volume, atomic solvent accessible surface areas, their gradients and discontinuities. This is used for a detailed analysis of parameters obtained by the implicit solvation method, Semi-Explicit Assembly (SEA). We introduce the concept of Laguerre-Intersection …
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Folding and aggregation of amyloid peptides
… to configurational entropy. The rest relates to solvent entropy, presumably caused by hydrophobic and electrostatic effects. In contrast to the transition towards fibril-like dimers the first step of aggregation is driven by entropy. Here, we compared structural and thermodynamic properties of …
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Stability Study of Engineered Ferritin Nano-vaccines by Combined Molecular simulation and Experiments
… For analysis, it was necessary to calculate the solvent accessible surface area (SASA), root mean square deviation (RMSD), radius of gyration (Rg), root mean square of fluctuation (RMSF), and the distance between subunits. While C1 and C2 were correctly assembled into a symmetric spherical shape, …