A fast method for the determination of fractional contributions to solvation in proteins

David Talavera, Antonio Morreale, Tim Meyer, Adam Hospital, Carles Ferrer-Costa, Josep Lluis Gelpi, Xavier De La Cruz, Robert Soliva, F. Javier Luque, Modesto Orozco

    Research output: Contribution to journalArticlepeer-review

    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. Published by Cold Spring Harbor Laboratory Press. Copyright © 2006 The Protein Society.
    Original languageEnglish
    Pages (from-to)2525-2533
    Number of pages8
    JournalProtein science
    Volume15
    Issue number11
    DOIs
    Publication statusPublished - 2006

    Keywords

    • Molecular dynamics
    • Protein solvation
    • Protein stability
    • Protein structure

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