A fast method for the determination of fractional contributions to solvation in proteins.
|A fast method for the determination of fractional contributions to solvation in proteins.
|Year of Publication
|Talavera, David, Morreale Antonio, Meyer Tim, Hospital Adam, Ferrer-Costa Carles, Gelpí Josep-Lluis, de la Cruz Xavier, Soliva Robert, F Luque Javier, and Orozco Modesto
|Amino Acid Sequence, Chemical, Computer Simulation, Models, Protein Conformation, Protein Structure, Secondary, Solubility, Solvents, Surface Properties
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.