title: A fast method for the determination of fractional contributions to solvation in proteins.
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.
authors.affiliation: Molecular Modeling and Bioinformatics Unit, Institut de Recerca Biomèdica, Barcelona 08028, Spain.
authors.forename: David
authors.initials: D
authors.lastname: Talavera
authors.forename: Antonio
authors.initials: A
authors.lastname: Morreale
authors.forename: Tim
authors.initials: T
authors.lastname: Meyer
authors.forename: Adam
authors.initials: A
authors.lastname: Hospital
authors.forename: Carles
authors.initials: C
authors.lastname: Ferrer-Costa
authors.forename: Josep Lluis
authors.initials: JL
authors.lastname: Gelpi
authors.forename: Xavier
authors.initials: X
authors.lastname: de la Cruz
authors.forename: Robert
authors.initials: R
authors.lastname: Soliva
authors.forename: F Javier
authors.initials: FJ
authors.lastname: Luque
authors.forename: Modesto
authors.initials: M
authors.lastname: Orozco
mesh_terms: D000595:Amino Acid Sequence; D003198:Computer Simulation; D008956:Models, Chemical; D011487:Protein Conformation; D017433:Protein Structure, Secondary; D012995:Solubility; D012997:Solvents / Q000737:chemistry; D013499:Surface Properties
chemical_list: D012997:Solvents