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Revealing the functional importance of tyrosine and tryptophan of human hemoglobin for development of structural templates representing protein microenvironment
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DOI：10.1016/j.comptc.2025.115483.png)
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Abstract
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• UV–vis absorption of human hemoglobin (HHb) shows role of Tyr (Y)/Trp(W) and heme. • Significance of heme, Y42 and W14 of subunit A are noted from computational studies. • Mutation of Y42 and W14 to Gly (G) affect structure, function and interactions of HHb. • Role of W14, Y42 and heme as clusters to represent HHb's microenvironment. • Experimental (with HHb) and calculated (with clusters) results are comparable.
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