The SCAP method allows a semiquantitative estimation of the partitioning of many solutes between numerous pairs of solvents. The organic solvent-water partition coefficients P are calculated. For FeaS4Cysn, the organi...The SCAP method allows a semiquantitative estimation of the partitioning of many solutes between numerous pairs of solvents. The organic solvent-water partition coefficients P are calculated. For FeaS4Cysn, the organic solvent-water partition coefficients for l-octanol Po, cyclohexane Pch and chloroform Pcf decay 4.46, 6.25 and 4.60 log units per Cys, respectively. The Po is of the same order of magnitude as CDHI （conformationally dependent hydrophobic index） calculations and Pch-cf as computations performed with a method by Leo and Hansch. The logPo-ch-cf mean relative errors are 17%, 25% and-17%, which represent mean and unsigned relative errors of -3% and 20%. On varying the number of Cys, the structures show hydrophobic moments indicative of amphipathic compounds. For Se substitutions in Fe4SeaCys,, Po-ch-cf drop 4.52, 6.30 and 4.66 exponents per Cys. With the reference calculations, Po-ch-cf decay 4.03, 4.80 and 5.76 exponents per Cys. For FeaS4 mSemCys4, the calculated similar partition coefficients and hydrophobic moments, and lower distance in dendrogram suggest a role of Fe-Se clusters in physiological processes. The analysis is extended to lysozyme and its secondary structures.展开更多
文摘The SCAP method allows a semiquantitative estimation of the partitioning of many solutes between numerous pairs of solvents. The organic solvent-water partition coefficients P are calculated. For FeaS4Cysn, the organic solvent-water partition coefficients for l-octanol Po, cyclohexane Pch and chloroform Pcf decay 4.46, 6.25 and 4.60 log units per Cys, respectively. The Po is of the same order of magnitude as CDHI （conformationally dependent hydrophobic index） calculations and Pch-cf as computations performed with a method by Leo and Hansch. The logPo-ch-cf mean relative errors are 17%, 25% and-17%, which represent mean and unsigned relative errors of -3% and 20%. On varying the number of Cys, the structures show hydrophobic moments indicative of amphipathic compounds. For Se substitutions in Fe4SeaCys,, Po-ch-cf drop 4.52, 6.30 and 4.66 exponents per Cys. With the reference calculations, Po-ch-cf decay 4.03, 4.80 and 5.76 exponents per Cys. For FeaS4 mSemCys4, the calculated similar partition coefficients and hydrophobic moments, and lower distance in dendrogram suggest a role of Fe-Se clusters in physiological processes. The analysis is extended to lysozyme and its secondary structures.
