Conformational dependence of side-chain protonation properties of α-amino acids

Protonation and deprotonation of side chain of certain amino acids in proteins and peptides are important in many catalytic, di- or polymerization processes as well as 3D-structure changes. Both, geometries acquired from muldidimensional conformational analysis (MDCA) or constrained geometries mimicking the conformation in protein can be used as structures for PA and pKa calculations.

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