Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/168798
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Zamora Ramírez, William J. | - |
dc.contributor.author | Campanera Alsina, Josep Maria | - |
dc.contributor.author | Luque Garriga, F. Xavier | - |
dc.date.accessioned | 2020-07-16T06:02:58Z | - |
dc.date.available | 2020-07-16T06:02:58Z | - |
dc.date.issued | 2019-02-21 | - |
dc.identifier.issn | 1948-7185 | - |
dc.identifier.uri | http://hdl.handle.net/2445/168798 | - |
dc.description.abstract | Lipophilicity is a fundamental property to characterize the structure and function of proteins, motivating the development of lipophilicity scales. Here we report a versatile strategy to derive a pH-adapted scale that relies on theoretical estimates of distribution coefficients from conformational ensembles of amino acids. This is accomplished by using an accurately parametrized version of the IEFPCM/MST continuum solvation model, as an effective way to describe the partitioning between n-octanol and water, in conjunction with a formalism that combines partition coefficients of neutral and ionic species of residues, and the corresponding pKa of ionizable groups. Two weighting schemes are considered to derive solvent-like and protein-like scales, which have been calibrated by comparison with other experimental scales developed in different chemical/biological environments and pH conditions, as well as by examining properties such as the retention time of small peptides and the recognition of antigenic peptides. A straightforward extension to nonstandard residues is enabled by this efficient methodological strategy. | - |
dc.format.extent | 7 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpclett.9b00028 | - |
dc.relation.ispartof | Journal of Physical Chemistry Letters, 2019, vol. 10, num. 4, p. 883-889 | - |
dc.relation.uri | https://doi.org/10.1021/acs.jpclett.9b00028 | - |
dc.rights | (c) American Chemical Society , 2019 | - |
dc.source | Articles publicats en revistes (Nutrició, Ciències de l'Alimentació i Gastronomia) | - |
dc.subject.classification | Bioquímica | - |
dc.subject.classification | Farmacologia | - |
dc.subject.other | Biochemistry | - |
dc.subject.other | Pharmacology | - |
dc.title | Development of a Structure-Based, pH-Dependent Lipophilicity Scale of Amino Acids from Continuum Solvation Calculations | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 691099 | - |
dc.date.updated | 2020-07-16T06:02:59Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Nutrició, Ciències de l'Alimentació i Gastronomia) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
691099.pdf | 1.6 MB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.