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• W2912694753 startingPage "883" @default.
• W2912694753 abstract "Lipophilicity is a fundamental property to characterize the structure and function of proteins, motivating the development of lipophilicity scales. 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 values 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." @default.
• W2912694753 created "2019-02-21" @default.
• W2912694753 creator A5005020561 @default.
• W2912694753 creator A5058817123 @default.
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• W2912694753 date "2019-02-11" @default.
• W2912694753 modified "2023-10-17" @default.
• W2912694753 title "Development of a Structure-Based, pH-Dependent Lipophilicity Scale of Amino Acids from Continuum Solvation Calculations" @default.
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• W2912694753 doi "https://doi.org/10.1021/acs.jpclett.9b00028" @default.
• W2912694753 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30741551" @default.
• W2912694753 hasPublicationYear "2019" @default.
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