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Updated: Jul 19, 2026

Determination of Protein-ligand Interactions Using Differential Scanning Fluorimetry
Published on: September 13, 2014
A fast method for the determination of fractional contributions to solvation in proteins
David Talavera1, Antonio Morreale, Tim Meyer
1Molecular Modeling and Bioinformatics Unit, Institut de Recerca Biomèdica, Barcelona 08028, Spain.
Abstract:
A fast method for the calculation of residue contributions to protein solvation is presented. The approach uses the exposed polar and apolar surface of protein residues and has been parametrized from the fractional contributions to solvation determined from linear response theory coupled to molecular dynamics simulations. Application of the method to a large subset of proteins taken from the Protein Data Bank allowed us to compute the expected fractional solvation of residues. This information is used to discuss when a residue or a group of residues presents an uncommon solvation profile.
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